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 37 GLN : amide:sc= -0.217 K(o=-1,f=-3!) USER MOD Set 1.2: A 44 HIS : no HD1:sc= -0.793 X(o=-1,f=-0.61) USER MOD Single : A 14 TYR OH : rot 180:sc= 0 USER MOD Single : A 15 ASN : amide:sc= -0.077 K(o=-0.077,f=-1.6!) 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 -162:sc= -1.06 (180deg=-1.84) USER MOD Single : A 28 SER OG : rot 180:sc= 0 USER MOD Single : A 30 LYS NZ :NH3+ 154:sc= -0.0582 (180deg=-0.908) USER MOD Single : A 31 MET CE :methyl -123:sc=-0.00278 (180deg=-0.0882) USER MOD Single : A 32 SER OG : rot 180:sc= 0.0623 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= -0.082 USER MOD Single : A 45 SER OG : rot 180:sc= 0.108 USER MOD Single : A 46 THR OG1 : rot -170:sc= 0 USER MOD Single : A 49 TYR OH : rot 180:sc= 0 USER MOD Single : A 50 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 52 LYS NZ :NH3+ -162:sc= 1.32 (180deg=0.857) USER MOD ----------------------------------------------------------------- ATOM 183 N TYR A 14 -5.651 -7.760 -1.008 1.00 0.00 N ATOM 184 CA TYR A 14 -5.574 -6.612 -1.911 1.00 0.00 C ATOM 185 C TYR A 14 -4.662 -6.958 -3.092 1.00 0.00 C ATOM 186 O TYR A 14 -3.633 -7.619 -2.904 1.00 0.00 O ATOM 187 CB TYR A 14 -5.104 -5.356 -1.156 1.00 0.00 C ATOM 188 CG TYR A 14 -3.675 -5.393 -0.615 1.00 0.00 C ATOM 189 CD1 TYR A 14 -2.599 -5.079 -1.461 1.00 0.00 C ATOM 190 CD2 TYR A 14 -3.398 -5.758 0.719 1.00 0.00 C ATOM 191 CE1 TYR A 14 -1.270 -5.236 -1.048 1.00 0.00 C ATOM 192 CE2 TYR A 14 -2.063 -5.896 1.154 1.00 0.00 C ATOM 193 CZ TYR A 14 -0.993 -5.659 0.265 1.00 0.00 C ATOM 194 OH TYR A 14 0.292 -5.860 0.660 1.00 0.00 O ATOM 0 HA TYR A 14 -6.565 -6.385 -2.305 1.00 0.00 H new ATOM 0 HB2 TYR A 14 -5.196 -4.500 -1.824 1.00 0.00 H new ATOM 0 HB3 TYR A 14 -5.783 -5.183 -0.321 1.00 0.00 H new ATOM 0 HD1 TYR A 14 -2.801 -4.707 -2.455 1.00 0.00 H new ATOM 0 HD2 TYR A 14 -4.210 -5.932 1.409 1.00 0.00 H new ATOM 0 HE1 TYR A 14 -0.461 -5.033 -1.734 1.00 0.00 H new ATOM 0 HE2 TYR A 14 -1.859 -6.185 2.174 1.00 0.00 H new ATOM 0 HH TYR A 14 0.305 -6.149 1.596 1.00 0.00 H new ATOM 204 N ASN A 15 -5.023 -6.505 -4.299 1.00 0.00 N ATOM 205 CA ASN A 15 -4.136 -6.506 -5.465 1.00 0.00 C ATOM 206 C ASN A 15 -3.031 -5.478 -5.241 1.00 0.00 C ATOM 207 O ASN A 15 -3.296 -4.432 -4.659 1.00 0.00 O ATOM 208 CB ASN A 15 -4.903 -6.162 -6.761 1.00 0.00 C ATOM 209 CG ASN A 15 -5.558 -7.366 -7.439 1.00 0.00 C ATOM 210 OD1 ASN A 15 -5.384 -8.509 -7.024 1.00 0.00 O ATOM 211 ND2 ASN A 15 -6.302 -7.149 -8.507 1.00 0.00 N ATOM 0 H ASN A 15 -5.949 -6.124 -4.494 1.00 0.00 H new ATOM 0 HA ASN A 15 -3.715 -7.505 -5.580 1.00 0.00 H new ATOM 0 HB2 ASN A 15 -5.673 -5.426 -6.530 1.00 0.00 H new ATOM 0 HB3 ASN A 15 -4.214 -5.693 -7.464 1.00 0.00 H new ATOM 0 HD21 ASN A 15 -6.737 -7.933 -8.993 1.00 0.00 H new ATOM 0 HD22 ASN A 15 -6.442 -6.197 -8.846 1.00 0.00 H new ATOM 218 N SER A 16 -1.825 -5.698 -5.766 1.00 0.00 N ATOM 219 CA SER A 16 -0.744 -4.714 -5.711 1.00 0.00 C ATOM 220 C SER A 16 -1.172 -3.343 -6.256 1.00 0.00 C ATOM 221 O SER A 16 -0.654 -2.322 -5.817 1.00 0.00 O ATOM 222 CB SER A 16 0.458 -5.268 -6.479 1.00 0.00 C ATOM 223 OG SER A 16 1.107 -6.276 -5.721 1.00 0.00 O ATOM 0 H SER A 16 -1.570 -6.564 -6.241 1.00 0.00 H new ATOM 0 HA SER A 16 -0.473 -4.548 -4.668 1.00 0.00 H new ATOM 0 HB2 SER A 16 0.130 -5.677 -7.435 1.00 0.00 H new ATOM 0 HB3 SER A 16 1.159 -4.463 -6.701 1.00 0.00 H new ATOM 0 HG SER A 16 1.873 -6.622 -6.225 1.00 0.00 H new ATOM 229 N GLU A 17 -2.146 -3.310 -7.162 1.00 0.00 N ATOM 230 CA GLU A 17 -2.741 -2.100 -7.703 1.00 0.00 C ATOM 231 C GLU A 17 -3.604 -1.400 -6.642 1.00 0.00 C ATOM 232 O GLU A 17 -3.454 -0.196 -6.444 1.00 0.00 O ATOM 233 CB GLU A 17 -3.571 -2.493 -8.937 1.00 0.00 C ATOM 234 CG GLU A 17 -2.714 -3.174 -10.018 1.00 0.00 C ATOM 235 CD GLU A 17 -3.586 -3.800 -11.102 1.00 0.00 C ATOM 236 OE1 GLU A 17 -3.977 -4.977 -10.944 1.00 0.00 O ATOM 237 OE2 GLU A 17 -3.854 -3.140 -12.131 1.00 0.00 O ATOM 0 H GLU A 17 -2.555 -4.159 -7.551 1.00 0.00 H new ATOM 0 HA GLU A 17 -1.966 -1.391 -7.995 1.00 0.00 H new ATOM 0 HB2 GLU A 17 -4.374 -3.166 -8.634 1.00 0.00 H new ATOM 0 HB3 GLU A 17 -4.042 -1.603 -9.355 1.00 0.00 H new ATOM 0 HG2 GLU A 17 -2.041 -2.443 -10.466 1.00 0.00 H new ATOM 0 HG3 GLU A 17 -2.091 -3.942 -9.561 1.00 0.00 H new ATOM 244 N ILE A 18 -4.460 -2.145 -5.929 1.00 0.00 N ATOM 245 CA ILE A 18 -5.323 -1.672 -4.837 1.00 0.00 C ATOM 246 C ILE A 18 -4.489 -1.032 -3.728 1.00 0.00 C ATOM 247 O ILE A 18 -4.919 -0.068 -3.100 1.00 0.00 O ATOM 248 CB ILE A 18 -6.150 -2.863 -4.285 1.00 0.00 C ATOM 249 CG1 ILE A 18 -7.217 -3.316 -5.299 1.00 0.00 C ATOM 250 CG2 ILE A 18 -6.765 -2.613 -2.896 1.00 0.00 C ATOM 251 CD1 ILE A 18 -8.540 -2.579 -5.118 1.00 0.00 C ATOM 0 H ILE A 18 -4.575 -3.143 -6.107 1.00 0.00 H new ATOM 0 HA ILE A 18 -6.003 -0.912 -5.221 1.00 0.00 H new ATOM 0 HB ILE A 18 -5.436 -3.674 -4.142 1.00 0.00 H new ATOM 0 HG12 ILE A 18 -6.847 -3.150 -6.311 1.00 0.00 H new ATOM 0 HG13 ILE A 18 -7.384 -4.388 -5.193 1.00 0.00 H new ATOM 0 HG21 ILE A 18 -7.327 -3.493 -2.583 1.00 0.00 H new ATOM 0 HG22 ILE A 18 -5.970 -2.415 -2.177 1.00 0.00 H new ATOM 0 HG23 ILE A 18 -7.434 -1.754 -2.944 1.00 0.00 H new ATOM 0 HD11 ILE A 18 -9.258 -2.934 -5.857 1.00 0.00 H new ATOM 0 HD12 ILE A 18 -8.927 -2.766 -4.116 1.00 0.00 H new ATOM 0 HD13 ILE A 18 -8.382 -1.509 -5.252 1.00 0.00 H new ATOM 263 N LEU A 19 -3.302 -1.569 -3.465 1.00 0.00 N ATOM 264 CA LEU A 19 -2.397 -0.978 -2.494 1.00 0.00 C ATOM 265 C LEU A 19 -2.069 0.462 -2.879 1.00 0.00 C ATOM 266 O LEU A 19 -2.099 1.352 -2.032 1.00 0.00 O ATOM 267 CB LEU A 19 -1.153 -1.859 -2.396 1.00 0.00 C ATOM 268 CG LEU A 19 -0.037 -1.303 -1.510 1.00 0.00 C ATOM 269 CD1 LEU A 19 -0.521 -1.116 -0.072 1.00 0.00 C ATOM 270 CD2 LEU A 19 1.105 -2.319 -1.538 1.00 0.00 C ATOM 0 H LEU A 19 -2.947 -2.414 -3.913 1.00 0.00 H new ATOM 0 HA LEU A 19 -2.864 -0.932 -1.510 1.00 0.00 H new ATOM 0 HB2 LEU A 19 -1.447 -2.836 -2.014 1.00 0.00 H new ATOM 0 HB3 LEU A 19 -0.757 -2.015 -3.399 1.00 0.00 H new ATOM 0 HG LEU A 19 0.285 -0.329 -1.879 1.00 0.00 H new ATOM 0 HD11 LEU A 19 0.292 -0.720 0.537 1.00 0.00 H new ATOM 0 HD12 LEU A 19 -1.359 -0.419 -0.058 1.00 0.00 H new ATOM 0 HD13 LEU A 19 -0.842 -2.076 0.332 1.00 0.00 H new ATOM 0 HD21 LEU A 19 1.926 -1.961 -0.916 1.00 0.00 H new ATOM 0 HD22 LEU A 19 0.750 -3.276 -1.155 1.00 0.00 H new ATOM 0 HD23 LEU A 19 1.454 -2.446 -2.563 1.00 0.00 H new ATOM 282 N GLU A 20 -1.775 0.699 -4.154 1.00 0.00 N ATOM 283 CA GLU A 20 -1.377 2.006 -4.644 1.00 0.00 C ATOM 284 C GLU A 20 -2.543 2.984 -4.580 1.00 0.00 C ATOM 285 O GLU A 20 -2.321 4.147 -4.244 1.00 0.00 O ATOM 286 CB GLU A 20 -0.849 1.900 -6.072 1.00 0.00 C ATOM 287 CG GLU A 20 0.418 1.043 -6.134 1.00 0.00 C ATOM 288 CD GLU A 20 0.764 0.695 -7.571 1.00 0.00 C ATOM 289 OE1 GLU A 20 0.865 1.631 -8.393 1.00 0.00 O ATOM 290 OE2 GLU A 20 0.969 -0.506 -7.849 1.00 0.00 O ATOM 0 H GLU A 20 -1.808 -0.019 -4.878 1.00 0.00 H new ATOM 0 HA GLU A 20 -0.579 2.383 -4.004 1.00 0.00 H new ATOM 0 HB2 GLU A 20 -1.616 1.467 -6.714 1.00 0.00 H new ATOM 0 HB3 GLU A 20 -0.636 2.897 -6.458 1.00 0.00 H new ATOM 0 HG2 GLU A 20 1.248 1.580 -5.675 1.00 0.00 H new ATOM 0 HG3 GLU A 20 0.273 0.129 -5.559 1.00 0.00 H new ATOM 297 N GLU A 21 -3.768 2.529 -4.859 1.00 0.00 N ATOM 298 CA GLU A 21 -5.007 3.254 -4.637 1.00 0.00 C ATOM 299 C GLU A 21 -5.061 3.792 -3.215 1.00 0.00 C ATOM 300 O GLU A 21 -5.116 5.004 -3.016 1.00 0.00 O ATOM 301 CB GLU A 21 -6.197 2.355 -4.871 1.00 0.00 C ATOM 302 CG GLU A 21 -6.390 1.702 -6.237 1.00 0.00 C ATOM 303 CD GLU A 21 -7.056 2.664 -7.213 1.00 0.00 C ATOM 304 OE1 GLU A 21 -8.167 3.153 -6.897 1.00 0.00 O ATOM 305 OE2 GLU A 21 -6.531 2.859 -8.331 1.00 0.00 O ATOM 0 H GLU A 21 -3.922 1.605 -5.263 1.00 0.00 H new ATOM 0 HA GLU A 21 -5.040 4.086 -5.341 1.00 0.00 H new ATOM 0 HB2 GLU A 21 -6.153 1.556 -4.131 1.00 0.00 H new ATOM 0 HB3 GLU A 21 -7.093 2.938 -4.658 1.00 0.00 H new ATOM 0 HG2 GLU A 21 -5.425 1.387 -6.633 1.00 0.00 H new ATOM 0 HG3 GLU A 21 -7.000 0.805 -6.132 1.00 0.00 H new ATOM 312 N ALA A 22 -5.012 2.883 -2.242 1.00 0.00 N ATOM 313 CA ALA A 22 -5.206 3.166 -0.827 1.00 0.00 C ATOM 314 C ALA A 22 -4.094 4.034 -0.256 1.00 0.00 C ATOM 315 O ALA A 22 -4.249 4.623 0.812 1.00 0.00 O ATOM 316 CB ALA A 22 -5.237 1.836 -0.089 1.00 0.00 C ATOM 0 H ALA A 22 -4.830 1.897 -2.427 1.00 0.00 H new ATOM 0 HA ALA A 22 -6.139 3.717 -0.704 1.00 0.00 H new ATOM 0 HB1 ALA A 22 -5.381 2.014 0.977 1.00 0.00 H new ATOM 0 HB2 ALA A 22 -6.058 1.228 -0.470 1.00 0.00 H new ATOM 0 HB3 ALA A 22 -4.294 1.312 -0.245 1.00 0.00 H new ATOM 322 N ILE A 23 -2.972 4.117 -0.959 1.00 0.00 N ATOM 323 CA ILE A 23 -1.920 5.062 -0.647 1.00 0.00 C ATOM 324 C ILE A 23 -2.329 6.423 -1.218 1.00 0.00 C ATOM 325 O ILE A 23 -2.335 7.407 -0.481 1.00 0.00 O ATOM 326 CB ILE A 23 -0.591 4.507 -1.178 1.00 0.00 C ATOM 327 CG1 ILE A 23 -0.153 3.303 -0.322 1.00 0.00 C ATOM 328 CG2 ILE A 23 0.513 5.571 -1.149 1.00 0.00 C ATOM 329 CD1 ILE A 23 0.798 2.392 -1.092 1.00 0.00 C ATOM 0 H ILE A 23 -2.770 3.525 -1.765 1.00 0.00 H new ATOM 0 HA ILE A 23 -1.774 5.206 0.424 1.00 0.00 H new ATOM 0 HB ILE A 23 -0.746 4.199 -2.212 1.00 0.00 H new ATOM 0 HG12 ILE A 23 0.335 3.658 0.586 1.00 0.00 H new ATOM 0 HG13 ILE A 23 -1.031 2.736 -0.011 1.00 0.00 H new ATOM 0 HG21 ILE A 23 1.440 5.144 -1.532 1.00 0.00 H new ATOM 0 HG22 ILE A 23 0.219 6.417 -1.771 1.00 0.00 H new ATOM 0 HG23 ILE A 23 0.665 5.909 -0.124 1.00 0.00 H new ATOM 0 HD11 ILE A 23 1.088 1.552 -0.461 1.00 0.00 H new ATOM 0 HD12 ILE A 23 0.299 2.018 -1.986 1.00 0.00 H new ATOM 0 HD13 ILE A 23 1.687 2.954 -1.380 1.00 0.00 H new ATOM 341 N SER A 24 -2.703 6.487 -2.500 1.00 0.00 N ATOM 342 CA SER A 24 -3.065 7.714 -3.200 1.00 0.00 C ATOM 343 C SER A 24 -4.158 8.499 -2.457 1.00 0.00 C ATOM 344 O SER A 24 -3.994 9.707 -2.256 1.00 0.00 O ATOM 345 CB SER A 24 -3.464 7.384 -4.648 1.00 0.00 C ATOM 346 OG SER A 24 -3.551 8.572 -5.409 1.00 0.00 O ATOM 0 H SER A 24 -2.762 5.659 -3.093 1.00 0.00 H new ATOM 0 HA SER A 24 -2.195 8.371 -3.226 1.00 0.00 H new ATOM 0 HB2 SER A 24 -2.730 6.711 -5.092 1.00 0.00 H new ATOM 0 HB3 SER A 24 -4.422 6.864 -4.660 1.00 0.00 H new ATOM 0 HG SER A 24 -3.804 8.353 -6.330 1.00 0.00 H new ATOM 352 N VAL A 25 -5.235 7.842 -2.008 1.00 0.00 N ATOM 353 CA VAL A 25 -6.278 8.484 -1.203 1.00 0.00 C ATOM 354 C VAL A 25 -5.661 9.185 0.009 1.00 0.00 C ATOM 355 O VAL A 25 -5.848 10.382 0.196 1.00 0.00 O ATOM 356 CB VAL A 25 -7.381 7.480 -0.782 1.00 0.00 C ATOM 357 CG1 VAL A 25 -8.579 7.563 -1.724 1.00 0.00 C ATOM 358 CG2 VAL A 25 -6.916 6.055 -0.625 1.00 0.00 C ATOM 0 H VAL A 25 -5.406 6.854 -2.193 1.00 0.00 H new ATOM 0 HA VAL A 25 -6.763 9.239 -1.822 1.00 0.00 H new ATOM 0 HB VAL A 25 -7.681 7.790 0.219 1.00 0.00 H new ATOM 0 HG11 VAL A 25 -9.340 6.849 -1.409 1.00 0.00 H new ATOM 0 HG12 VAL A 25 -8.993 8.571 -1.698 1.00 0.00 H new ATOM 0 HG13 VAL A 25 -8.260 7.328 -2.740 1.00 0.00 H new ATOM 0 HG21 VAL A 25 -7.757 5.428 -0.329 1.00 0.00 H new ATOM 0 HG22 VAL A 25 -6.513 5.697 -1.572 1.00 0.00 H new ATOM 0 HG23 VAL A 25 -6.141 6.007 0.140 1.00 0.00 H new ATOM 368 N VAL A 26 -4.929 8.455 0.839 1.00 0.00 N ATOM 369 CA VAL A 26 -4.301 8.952 2.057 1.00 0.00 C ATOM 370 C VAL A 26 -3.361 10.119 1.743 1.00 0.00 C ATOM 371 O VAL A 26 -3.394 11.134 2.441 1.00 0.00 O ATOM 372 CB VAL A 26 -3.595 7.784 2.778 1.00 0.00 C ATOM 373 CG1 VAL A 26 -2.906 8.239 4.067 1.00 0.00 C ATOM 374 CG2 VAL A 26 -4.603 6.692 3.163 1.00 0.00 C ATOM 0 H VAL A 26 -4.749 7.464 0.677 1.00 0.00 H new ATOM 0 HA VAL A 26 -5.058 9.348 2.734 1.00 0.00 H new ATOM 0 HB VAL A 26 -2.852 7.401 2.078 1.00 0.00 H new ATOM 0 HG11 VAL A 26 -2.422 7.385 4.542 1.00 0.00 H new ATOM 0 HG12 VAL A 26 -2.158 8.996 3.832 1.00 0.00 H new ATOM 0 HG13 VAL A 26 -3.647 8.660 4.746 1.00 0.00 H new ATOM 0 HG21 VAL A 26 -4.083 5.879 3.670 1.00 0.00 H new ATOM 0 HG22 VAL A 26 -5.357 7.111 3.829 1.00 0.00 H new ATOM 0 HG23 VAL A 26 -5.086 6.309 2.264 1.00 0.00 H new ATOM 384 N MET A 27 -2.561 10.010 0.683 1.00 0.00 N ATOM 385 CA MET A 27 -1.672 11.068 0.234 1.00 0.00 C ATOM 386 C MET A 27 -2.453 12.336 -0.105 1.00 0.00 C ATOM 387 O MET A 27 -2.104 13.404 0.394 1.00 0.00 O ATOM 388 CB MET A 27 -0.866 10.578 -0.966 1.00 0.00 C ATOM 389 CG MET A 27 0.179 9.557 -0.535 1.00 0.00 C ATOM 390 SD MET A 27 1.113 8.945 -1.946 1.00 0.00 S ATOM 391 CE MET A 27 2.697 8.780 -1.114 1.00 0.00 C ATOM 0 H MET A 27 -2.515 9.169 0.107 1.00 0.00 H new ATOM 0 HA MET A 27 -0.985 11.321 1.041 1.00 0.00 H new ATOM 0 HB2 MET A 27 -1.535 10.132 -1.702 1.00 0.00 H new ATOM 0 HB3 MET A 27 -0.377 11.423 -1.451 1.00 0.00 H new ATOM 0 HG2 MET A 27 0.859 10.011 0.185 1.00 0.00 H new ATOM 0 HG3 MET A 27 -0.310 8.724 -0.030 1.00 0.00 H new ATOM 0 HE1 MET A 27 3.493 8.721 -1.856 1.00 0.00 H new ATOM 0 HE2 MET A 27 2.863 9.645 -0.472 1.00 0.00 H new ATOM 0 HE3 MET A 27 2.697 7.873 -0.509 1.00 0.00 H new ATOM 401 N SER A 28 -3.524 12.239 -0.894 1.00 0.00 N ATOM 402 CA SER A 28 -4.388 13.377 -1.190 1.00 0.00 C ATOM 403 C SER A 28 -5.348 13.698 -0.026 1.00 0.00 C ATOM 404 O SER A 28 -6.283 14.478 -0.209 1.00 0.00 O ATOM 405 CB SER A 28 -5.118 13.156 -2.529 1.00 0.00 C ATOM 406 OG SER A 28 -4.870 14.244 -3.408 1.00 0.00 O ATOM 0 H SER A 28 -3.814 11.371 -1.344 1.00 0.00 H new ATOM 0 HA SER A 28 -3.763 14.264 -1.300 1.00 0.00 H new ATOM 0 HB2 SER A 28 -4.781 12.226 -2.986 1.00 0.00 H new ATOM 0 HB3 SER A 28 -6.189 13.056 -2.355 1.00 0.00 H new ATOM 0 HG SER A 28 -5.337 14.092 -4.256 1.00 0.00 H new ATOM 412 N GLY A 29 -5.155 13.124 1.167 1.00 0.00 N ATOM 413 CA GLY A 29 -5.896 13.487 2.364 1.00 0.00 C ATOM 414 C GLY A 29 -7.349 13.038 2.316 1.00 0.00 C ATOM 415 O GLY A 29 -8.196 13.597 3.013 1.00 0.00 O ATOM 0 H GLY A 29 -4.469 12.385 1.322 1.00 0.00 H new ATOM 0 HA2 GLY A 29 -5.412 13.044 3.234 1.00 0.00 H new ATOM 0 HA3 GLY A 29 -5.859 14.568 2.495 1.00 0.00 H new ATOM 419 N LYS A 30 -7.667 12.030 1.498 1.00 0.00 N ATOM 420 CA LYS A 30 -9.028 11.523 1.362 1.00 0.00 C ATOM 421 C LYS A 30 -9.432 10.728 2.595 1.00 0.00 C ATOM 422 O LYS A 30 -10.626 10.634 2.880 1.00 0.00 O ATOM 423 CB LYS A 30 -9.145 10.680 0.084 1.00 0.00 C ATOM 424 CG LYS A 30 -8.764 11.435 -1.208 1.00 0.00 C ATOM 425 CD LYS A 30 -9.413 12.810 -1.431 1.00 0.00 C ATOM 426 CE LYS A 30 -10.891 12.769 -1.842 1.00 0.00 C ATOM 427 NZ LYS A 30 -11.812 12.378 -0.754 1.00 0.00 N ATOM 0 H LYS A 30 -6.986 11.546 0.914 1.00 0.00 H new ATOM 0 HA LYS A 30 -9.716 12.365 1.279 1.00 0.00 H new ATOM 0 HB2 LYS A 30 -8.506 9.803 0.181 1.00 0.00 H new ATOM 0 HB3 LYS A 30 -10.170 10.319 -0.008 1.00 0.00 H new ATOM 0 HG2 LYS A 30 -7.682 11.566 -1.217 1.00 0.00 H new ATOM 0 HG3 LYS A 30 -9.015 10.800 -2.058 1.00 0.00 H new ATOM 0 HD2 LYS A 30 -9.322 13.391 -0.513 1.00 0.00 H new ATOM 0 HD3 LYS A 30 -8.852 13.340 -2.201 1.00 0.00 H new ATOM 0 HE2 LYS A 30 -11.181 13.752 -2.212 1.00 0.00 H new ATOM 0 HE3 LYS A 30 -11.007 12.070 -2.670 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 -12.755 12.778 -0.937 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 -11.878 11.341 -0.711 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 -11.452 12.740 0.152 1.00 0.00 H new ATOM 441 N MET A 31 -8.476 10.176 3.342 1.00 0.00 N ATOM 442 CA MET A 31 -8.685 9.543 4.638 1.00 0.00 C ATOM 443 C MET A 31 -7.341 9.313 5.337 1.00 0.00 C ATOM 444 O MET A 31 -6.290 9.551 4.745 1.00 0.00 O ATOM 445 CB MET A 31 -9.411 8.205 4.462 1.00 0.00 C ATOM 446 CG MET A 31 -8.675 7.211 3.583 1.00 0.00 C ATOM 447 SD MET A 31 -9.756 5.915 2.944 1.00 0.00 S ATOM 448 CE MET A 31 -10.551 6.811 1.616 1.00 0.00 C ATOM 0 H MET A 31 -7.500 10.158 3.048 1.00 0.00 H new ATOM 0 HA MET A 31 -9.298 10.203 5.252 1.00 0.00 H new ATOM 0 HB2 MET A 31 -9.569 7.758 5.443 1.00 0.00 H new ATOM 0 HB3 MET A 31 -10.396 8.392 4.034 1.00 0.00 H new ATOM 0 HG2 MET A 31 -8.216 7.740 2.748 1.00 0.00 H new ATOM 0 HG3 MET A 31 -7.866 6.755 4.155 1.00 0.00 H new ATOM 0 HE1 MET A 31 -11.632 6.789 1.758 1.00 0.00 H new ATOM 0 HE2 MET A 31 -10.206 7.845 1.617 1.00 0.00 H new ATOM 0 HE3 MET A 31 -10.301 6.346 0.662 1.00 0.00 H new ATOM 458 N SER A 32 -7.379 8.796 6.569 1.00 0.00 N ATOM 459 CA SER A 32 -6.204 8.383 7.326 1.00 0.00 C ATOM 460 C SER A 32 -5.715 7.005 6.855 1.00 0.00 C ATOM 461 O SER A 32 -6.441 6.307 6.138 1.00 0.00 O ATOM 462 CB SER A 32 -6.604 8.354 8.806 1.00 0.00 C ATOM 463 OG SER A 32 -7.752 7.543 8.991 1.00 0.00 O ATOM 0 H SER A 32 -8.252 8.651 7.076 1.00 0.00 H new ATOM 0 HA SER A 32 -5.380 9.079 7.173 1.00 0.00 H new ATOM 0 HB2 SER A 32 -5.779 7.969 9.405 1.00 0.00 H new ATOM 0 HB3 SER A 32 -6.806 9.367 9.155 1.00 0.00 H new ATOM 0 HG SER A 32 -7.995 7.532 9.940 1.00 0.00 H new ATOM 469 N VAL A 33 -4.533 6.573 7.315 1.00 0.00 N ATOM 470 CA VAL A 33 -4.042 5.209 7.112 1.00 0.00 C ATOM 471 C VAL A 33 -5.067 4.233 7.702 1.00 0.00 C ATOM 472 O VAL A 33 -5.559 3.372 6.980 1.00 0.00 O ATOM 473 CB VAL A 33 -2.628 5.009 7.719 1.00 0.00 C ATOM 474 CG1 VAL A 33 -2.055 3.628 7.379 1.00 0.00 C ATOM 475 CG2 VAL A 33 -1.622 6.058 7.224 1.00 0.00 C ATOM 0 H VAL A 33 -3.890 7.165 7.841 1.00 0.00 H new ATOM 0 HA VAL A 33 -3.934 5.015 6.045 1.00 0.00 H new ATOM 0 HB VAL A 33 -2.763 5.111 8.796 1.00 0.00 H new ATOM 0 HG11 VAL A 33 -1.064 3.526 7.822 1.00 0.00 H new ATOM 0 HG12 VAL A 33 -2.711 2.854 7.777 1.00 0.00 H new ATOM 0 HG13 VAL A 33 -1.982 3.521 6.297 1.00 0.00 H new ATOM 0 HG21 VAL A 33 -0.649 5.872 7.679 1.00 0.00 H new ATOM 0 HG22 VAL A 33 -1.533 5.994 6.139 1.00 0.00 H new ATOM 0 HG23 VAL A 33 -1.968 7.054 7.502 1.00 0.00 H new ATOM 485 N SER A 34 -5.433 4.401 8.977 1.00 0.00 N ATOM 486 CA SER A 34 -6.352 3.536 9.713 1.00 0.00 C ATOM 487 C SER A 34 -7.672 3.332 8.955 1.00 0.00 C ATOM 488 O SER A 34 -8.221 2.226 8.910 1.00 0.00 O ATOM 489 CB SER A 34 -6.567 4.164 11.102 1.00 0.00 C ATOM 490 OG SER A 34 -7.282 3.312 11.970 1.00 0.00 O ATOM 0 H SER A 34 -5.082 5.173 9.543 1.00 0.00 H new ATOM 0 HA SER A 34 -5.926 2.539 9.822 1.00 0.00 H new ATOM 0 HB2 SER A 34 -5.600 4.401 11.545 1.00 0.00 H new ATOM 0 HB3 SER A 34 -7.107 5.105 10.993 1.00 0.00 H new ATOM 0 HG SER A 34 -7.394 3.750 12.840 1.00 0.00 H new ATOM 496 N LYS A 35 -8.177 4.404 8.340 1.00 0.00 N ATOM 497 CA LYS A 35 -9.382 4.390 7.533 1.00 0.00 C ATOM 498 C LYS A 35 -9.146 3.599 6.248 1.00 0.00 C ATOM 499 O LYS A 35 -9.711 2.515 6.114 1.00 0.00 O ATOM 500 CB LYS A 35 -9.842 5.824 7.345 1.00 0.00 C ATOM 501 CG LYS A 35 -11.108 5.903 6.489 1.00 0.00 C ATOM 502 CD LYS A 35 -12.002 7.033 6.964 1.00 0.00 C ATOM 503 CE LYS A 35 -13.121 7.270 5.951 1.00 0.00 C ATOM 504 NZ LYS A 35 -13.925 8.452 6.305 1.00 0.00 N ATOM 0 H LYS A 35 -7.742 5.325 8.396 1.00 0.00 H new ATOM 0 HA LYS A 35 -10.202 3.865 8.024 1.00 0.00 H new ATOM 0 HB2 LYS A 35 -10.032 6.276 8.318 1.00 0.00 H new ATOM 0 HB3 LYS A 35 -9.047 6.403 6.874 1.00 0.00 H new ATOM 0 HG2 LYS A 35 -10.838 6.059 5.444 1.00 0.00 H new ATOM 0 HG3 LYS A 35 -11.648 4.958 6.541 1.00 0.00 H new ATOM 0 HD2 LYS A 35 -12.427 6.788 7.938 1.00 0.00 H new ATOM 0 HD3 LYS A 35 -11.416 7.943 7.092 1.00 0.00 H new ATOM 0 HE2 LYS A 35 -12.692 7.404 4.958 1.00 0.00 H new ATOM 0 HE3 LYS A 35 -13.764 6.391 5.905 1.00 0.00 H new ATOM 0 HZ1 LYS A 35 -14.676 8.586 5.598 1.00 0.00 H new ATOM 0 HZ2 LYS A 35 -14.353 8.313 7.243 1.00 0.00 H new ATOM 0 HZ3 LYS A 35 -13.315 9.294 6.325 1.00 0.00 H new ATOM 518 N ALA A 36 -8.345 4.097 5.298 1.00 0.00 N ATOM 519 CA ALA A 36 -8.035 3.401 4.052 1.00 0.00 C ATOM 520 C ALA A 36 -7.625 1.942 4.223 1.00 0.00 C ATOM 521 O ALA A 36 -8.056 1.124 3.420 1.00 0.00 O ATOM 522 CB ALA A 36 -6.926 4.148 3.305 1.00 0.00 C ATOM 0 H ALA A 36 -7.890 5.007 5.378 1.00 0.00 H new ATOM 0 HA ALA A 36 -8.965 3.392 3.483 1.00 0.00 H new ATOM 0 HB1 ALA A 36 -6.697 3.626 2.376 1.00 0.00 H new ATOM 0 HB2 ALA A 36 -7.258 5.161 3.079 1.00 0.00 H new ATOM 0 HB3 ALA A 36 -6.032 4.189 3.927 1.00 0.00 H new ATOM 528 N GLN A 37 -6.870 1.574 5.255 1.00 0.00 N ATOM 529 CA GLN A 37 -6.591 0.186 5.597 1.00 0.00 C ATOM 530 C GLN A 37 -7.888 -0.618 5.569 1.00 0.00 C ATOM 531 O GLN A 37 -7.965 -1.655 4.915 1.00 0.00 O ATOM 532 CB GLN A 37 -5.890 0.173 6.968 1.00 0.00 C ATOM 533 CG GLN A 37 -6.068 -1.110 7.821 1.00 0.00 C ATOM 534 CD GLN A 37 -6.339 -0.902 9.308 1.00 0.00 C ATOM 535 OE1 GLN A 37 -6.011 0.119 9.898 1.00 0.00 O ATOM 536 NE2 GLN A 37 -6.933 -1.880 9.970 1.00 0.00 N ATOM 0 H GLN A 37 -6.429 2.244 5.885 1.00 0.00 H new ATOM 0 HA GLN A 37 -5.926 -0.288 4.875 1.00 0.00 H new ATOM 0 HB2 GLN A 37 -4.824 0.332 6.808 1.00 0.00 H new ATOM 0 HB3 GLN A 37 -6.255 1.021 7.547 1.00 0.00 H new ATOM 0 HG2 GLN A 37 -6.891 -1.688 7.401 1.00 0.00 H new ATOM 0 HG3 GLN A 37 -5.168 -1.716 7.719 1.00 0.00 H new ATOM 0 HE21 GLN A 37 -7.208 -2.733 9.482 1.00 0.00 H new ATOM 0 HE22 GLN A 37 -7.116 -1.782 10.969 1.00 0.00 H new ATOM 545 N SER A 38 -8.900 -0.141 6.285 1.00 0.00 N ATOM 546 CA SER A 38 -10.140 -0.853 6.466 1.00 0.00 C ATOM 547 C SER A 38 -10.970 -0.807 5.175 1.00 0.00 C ATOM 548 O SER A 38 -11.605 -1.803 4.822 1.00 0.00 O ATOM 549 CB SER A 38 -10.846 -0.188 7.647 1.00 0.00 C ATOM 550 OG SER A 38 -11.837 -1.026 8.205 1.00 0.00 O ATOM 0 H SER A 38 -8.873 0.762 6.758 1.00 0.00 H new ATOM 0 HA SER A 38 -9.983 -1.910 6.679 1.00 0.00 H new ATOM 0 HB2 SER A 38 -10.113 0.067 8.412 1.00 0.00 H new ATOM 0 HB3 SER A 38 -11.302 0.746 7.319 1.00 0.00 H new ATOM 0 HG SER A 38 -12.266 -0.569 8.958 1.00 0.00 H new ATOM 556 N ILE A 39 -10.950 0.328 4.462 1.00 0.00 N ATOM 557 CA ILE A 39 -11.671 0.528 3.207 1.00 0.00 C ATOM 558 C ILE A 39 -11.145 -0.439 2.143 1.00 0.00 C ATOM 559 O ILE A 39 -11.917 -1.181 1.531 1.00 0.00 O ATOM 560 CB ILE A 39 -11.617 2.014 2.778 1.00 0.00 C ATOM 561 CG1 ILE A 39 -12.336 2.864 3.855 1.00 0.00 C ATOM 562 CG2 ILE A 39 -12.185 2.245 1.366 1.00 0.00 C ATOM 563 CD1 ILE A 39 -12.860 4.230 3.414 1.00 0.00 C ATOM 0 H ILE A 39 -10.418 1.149 4.753 1.00 0.00 H new ATOM 0 HA ILE A 39 -12.727 0.296 3.344 1.00 0.00 H new ATOM 0 HB ILE A 39 -10.575 2.328 2.712 1.00 0.00 H new ATOM 0 HG12 ILE A 39 -13.176 2.286 4.240 1.00 0.00 H new ATOM 0 HG13 ILE A 39 -11.646 3.016 4.685 1.00 0.00 H new ATOM 0 HG21 ILE A 39 -12.122 3.304 1.117 1.00 0.00 H new ATOM 0 HG22 ILE A 39 -11.609 1.668 0.643 1.00 0.00 H new ATOM 0 HG23 ILE A 39 -13.227 1.927 1.336 1.00 0.00 H new ATOM 0 HD11 ILE A 39 -13.341 4.725 4.258 1.00 0.00 H new ATOM 0 HD12 ILE A 39 -12.030 4.841 3.061 1.00 0.00 H new ATOM 0 HD13 ILE A 39 -13.583 4.100 2.609 1.00 0.00 H new ATOM 575 N TYR A 40 -9.839 -0.402 1.901 1.00 0.00 N ATOM 576 CA TYR A 40 -9.160 -1.071 0.802 1.00 0.00 C ATOM 577 C TYR A 40 -8.720 -2.489 1.169 1.00 0.00 C ATOM 578 O TYR A 40 -8.424 -3.286 0.278 1.00 0.00 O ATOM 579 CB TYR A 40 -7.962 -0.209 0.394 1.00 0.00 C ATOM 580 CG TYR A 40 -8.340 1.057 -0.358 1.00 0.00 C ATOM 581 CD1 TYR A 40 -8.740 2.212 0.343 1.00 0.00 C ATOM 582 CD2 TYR A 40 -8.198 1.121 -1.753 1.00 0.00 C ATOM 583 CE1 TYR A 40 -9.042 3.404 -0.334 1.00 0.00 C ATOM 584 CE2 TYR A 40 -8.495 2.308 -2.435 1.00 0.00 C ATOM 585 CZ TYR A 40 -8.945 3.446 -1.740 1.00 0.00 C ATOM 586 OH TYR A 40 -9.247 4.586 -2.412 1.00 0.00 O ATOM 0 H TYR A 40 -9.196 0.121 2.496 1.00 0.00 H new ATOM 0 HA TYR A 40 -9.851 -1.181 -0.033 1.00 0.00 H new ATOM 0 HB2 TYR A 40 -7.403 0.065 1.289 1.00 0.00 H new ATOM 0 HB3 TYR A 40 -7.294 -0.804 -0.229 1.00 0.00 H new ATOM 0 HD1 TYR A 40 -8.816 2.180 1.420 1.00 0.00 H new ATOM 0 HD2 TYR A 40 -7.859 0.254 -2.301 1.00 0.00 H new ATOM 0 HE1 TYR A 40 -9.346 4.281 0.217 1.00 0.00 H new ATOM 0 HE2 TYR A 40 -8.377 2.350 -3.508 1.00 0.00 H new ATOM 0 HH TYR A 40 -9.125 4.441 -3.374 1.00 0.00 H new ATOM 596 N GLY A 41 -8.704 -2.827 2.458 1.00 0.00 N ATOM 597 CA GLY A 41 -8.363 -4.158 2.933 1.00 0.00 C ATOM 598 C GLY A 41 -6.853 -4.340 3.034 1.00 0.00 C ATOM 599 O GLY A 41 -6.355 -5.450 2.857 1.00 0.00 O ATOM 0 H GLY A 41 -8.931 -2.173 3.207 1.00 0.00 H new ATOM 0 HA2 GLY A 41 -8.818 -4.326 3.909 1.00 0.00 H new ATOM 0 HA3 GLY A 41 -8.777 -4.905 2.256 1.00 0.00 H new ATOM 603 N ILE A 42 -6.109 -3.266 3.264 1.00 0.00 N ATOM 604 CA ILE A 42 -4.659 -3.276 3.399 1.00 0.00 C ATOM 605 C ILE A 42 -4.345 -3.467 4.892 1.00 0.00 C ATOM 606 O ILE A 42 -5.131 -3.006 5.717 1.00 0.00 O ATOM 607 CB ILE A 42 -4.091 -1.943 2.853 1.00 0.00 C ATOM 608 CG1 ILE A 42 -4.747 -1.423 1.563 1.00 0.00 C ATOM 609 CG2 ILE A 42 -2.567 -2.043 2.667 1.00 0.00 C ATOM 610 CD1 ILE A 42 -4.577 -2.284 0.321 1.00 0.00 C ATOM 0 H ILE A 42 -6.511 -2.334 3.365 1.00 0.00 H new ATOM 0 HA ILE A 42 -4.198 -4.083 2.829 1.00 0.00 H new ATOM 0 HB ILE A 42 -4.339 -1.205 3.616 1.00 0.00 H new ATOM 0 HG12 ILE A 42 -5.814 -1.299 1.749 1.00 0.00 H new ATOM 0 HG13 ILE A 42 -4.343 -0.433 1.350 1.00 0.00 H new ATOM 0 HG21 ILE A 42 -2.185 -1.097 2.283 1.00 0.00 H new ATOM 0 HG22 ILE A 42 -2.097 -2.262 3.626 1.00 0.00 H new ATOM 0 HG23 ILE A 42 -2.338 -2.841 1.961 1.00 0.00 H new ATOM 0 HD11 ILE A 42 -5.083 -1.812 -0.521 1.00 0.00 H new ATOM 0 HD12 ILE A 42 -3.516 -2.389 0.094 1.00 0.00 H new ATOM 0 HD13 ILE A 42 -5.010 -3.269 0.499 1.00 0.00 H new ATOM 622 N PRO A 43 -3.246 -4.128 5.299 1.00 0.00 N ATOM 623 CA PRO A 43 -2.736 -4.011 6.662 1.00 0.00 C ATOM 624 C PRO A 43 -2.373 -2.562 6.972 1.00 0.00 C ATOM 625 O PRO A 43 -1.792 -1.900 6.110 1.00 0.00 O ATOM 626 CB PRO A 43 -1.471 -4.875 6.725 1.00 0.00 C ATOM 627 CG PRO A 43 -1.461 -5.692 5.436 1.00 0.00 C ATOM 628 CD PRO A 43 -2.379 -4.949 4.478 1.00 0.00 C ATOM 0 HA PRO A 43 -3.485 -4.332 7.386 1.00 0.00 H new ATOM 0 HB2 PRO A 43 -0.578 -4.255 6.802 1.00 0.00 H new ATOM 0 HB3 PRO A 43 -1.485 -5.525 7.600 1.00 0.00 H new ATOM 0 HG2 PRO A 43 -0.453 -5.773 5.030 1.00 0.00 H new ATOM 0 HG3 PRO A 43 -1.816 -6.707 5.612 1.00 0.00 H new ATOM 0 HD2 PRO A 43 -1.803 -4.335 3.786 1.00 0.00 H new ATOM 0 HD3 PRO A 43 -2.961 -5.648 3.876 1.00 0.00 H new ATOM 636 N HIS A 44 -2.617 -2.101 8.205 1.00 0.00 N ATOM 637 CA HIS A 44 -2.213 -0.754 8.598 1.00 0.00 C ATOM 638 C HIS A 44 -0.712 -0.606 8.414 1.00 0.00 C ATOM 639 O HIS A 44 -0.282 0.320 7.746 1.00 0.00 O ATOM 640 CB HIS A 44 -2.590 -0.425 10.047 1.00 0.00 C ATOM 641 CG HIS A 44 -2.407 1.042 10.384 1.00 0.00 C ATOM 642 ND1 HIS A 44 -3.410 1.902 10.765 1.00 0.00 N ATOM 643 CD2 HIS A 44 -1.239 1.766 10.376 1.00 0.00 C ATOM 644 CE1 HIS A 44 -2.872 3.114 10.963 1.00 0.00 C ATOM 645 NE2 HIS A 44 -1.550 3.079 10.745 1.00 0.00 N ATOM 0 H HIS A 44 -3.086 -2.636 8.936 1.00 0.00 H new ATOM 0 HA HIS A 44 -2.748 -0.051 7.959 1.00 0.00 H new ATOM 0 HB2 HIS A 44 -3.629 -0.706 10.220 1.00 0.00 H new ATOM 0 HB3 HIS A 44 -1.981 -1.027 10.722 1.00 0.00 H new ATOM 0 HD2 HIS A 44 -0.257 1.389 10.129 1.00 0.00 H new ATOM 0 HE1 HIS A 44 -3.425 3.994 11.257 1.00 0.00 H new ATOM 0 HE2 HIS A 44 -0.898 3.858 10.831 1.00 0.00 H new ATOM 653 N SER A 45 0.072 -1.498 9.020 1.00 0.00 N ATOM 654 CA SER A 45 1.523 -1.401 9.091 1.00 0.00 C ATOM 655 C SER A 45 2.120 -1.266 7.687 1.00 0.00 C ATOM 656 O SER A 45 2.907 -0.362 7.415 1.00 0.00 O ATOM 657 CB SER A 45 2.065 -2.643 9.814 1.00 0.00 C ATOM 658 OG SER A 45 1.119 -3.198 10.723 1.00 0.00 O ATOM 0 H SER A 45 -0.297 -2.327 9.485 1.00 0.00 H new ATOM 0 HA SER A 45 1.810 -0.511 9.651 1.00 0.00 H new ATOM 0 HB2 SER A 45 2.342 -3.397 9.077 1.00 0.00 H new ATOM 0 HB3 SER A 45 2.973 -2.378 10.356 1.00 0.00 H new ATOM 0 HG SER A 45 1.507 -3.986 11.158 1.00 0.00 H new ATOM 664 N THR A 46 1.703 -2.148 6.775 1.00 0.00 N ATOM 665 CA THR A 46 2.128 -2.131 5.392 1.00 0.00 C ATOM 666 C THR A 46 1.695 -0.831 4.718 1.00 0.00 C ATOM 667 O THR A 46 2.541 -0.175 4.125 1.00 0.00 O ATOM 668 CB THR A 46 1.570 -3.380 4.695 1.00 0.00 C ATOM 669 OG1 THR A 46 1.905 -4.531 5.450 1.00 0.00 O ATOM 670 CG2 THR A 46 2.041 -3.541 3.248 1.00 0.00 C ATOM 0 H THR A 46 1.050 -2.902 6.990 1.00 0.00 H new ATOM 0 HA THR A 46 3.215 -2.161 5.322 1.00 0.00 H new ATOM 0 HB THR A 46 0.488 -3.256 4.646 1.00 0.00 H new ATOM 0 HG1 THR A 46 1.691 -5.335 4.933 1.00 0.00 H new ATOM 0 HG21 THR A 46 1.606 -4.445 2.822 1.00 0.00 H new ATOM 0 HG22 THR A 46 1.725 -2.676 2.664 1.00 0.00 H new ATOM 0 HG23 THR A 46 3.128 -3.616 3.225 1.00 0.00 H new ATOM 678 N LEU A 47 0.418 -0.443 4.806 1.00 0.00 N ATOM 679 CA LEU A 47 -0.097 0.804 4.261 1.00 0.00 C ATOM 680 C LEU A 47 0.761 1.965 4.738 1.00 0.00 C ATOM 681 O LEU A 47 1.214 2.738 3.909 1.00 0.00 O ATOM 682 CB LEU A 47 -1.573 1.014 4.649 1.00 0.00 C ATOM 683 CG LEU A 47 -2.218 2.223 3.943 1.00 0.00 C ATOM 684 CD1 LEU A 47 -2.452 1.938 2.468 1.00 0.00 C ATOM 685 CD2 LEU A 47 -3.627 2.483 4.476 1.00 0.00 C ATOM 0 H LEU A 47 -0.297 -1.004 5.270 1.00 0.00 H new ATOM 0 HA LEU A 47 -0.051 0.754 3.173 1.00 0.00 H new ATOM 0 HB2 LEU A 47 -2.138 0.114 4.405 1.00 0.00 H new ATOM 0 HB3 LEU A 47 -1.643 1.151 5.728 1.00 0.00 H new ATOM 0 HG LEU A 47 -1.535 3.056 4.113 1.00 0.00 H new ATOM 0 HD11 LEU A 47 -2.908 2.809 1.997 1.00 0.00 H new ATOM 0 HD12 LEU A 47 -1.500 1.720 1.984 1.00 0.00 H new ATOM 0 HD13 LEU A 47 -3.116 1.080 2.364 1.00 0.00 H new ATOM 0 HD21 LEU A 47 -4.058 3.341 3.961 1.00 0.00 H new ATOM 0 HD22 LEU A 47 -4.249 1.605 4.303 1.00 0.00 H new ATOM 0 HD23 LEU A 47 -3.579 2.688 5.545 1.00 0.00 H new ATOM 697 N GLU A 48 1.011 2.071 6.044 1.00 0.00 N ATOM 698 CA GLU A 48 1.835 3.102 6.651 1.00 0.00 C ATOM 699 C GLU A 48 3.186 3.129 5.941 1.00 0.00 C ATOM 700 O GLU A 48 3.489 4.110 5.265 1.00 0.00 O ATOM 701 CB GLU A 48 1.996 2.879 8.172 1.00 0.00 C ATOM 702 CG GLU A 48 1.554 4.118 8.969 1.00 0.00 C ATOM 703 CD GLU A 48 2.060 4.109 10.405 1.00 0.00 C ATOM 704 OE1 GLU A 48 2.026 3.061 11.078 1.00 0.00 O ATOM 705 OE2 GLU A 48 2.529 5.176 10.866 1.00 0.00 O ATOM 0 H GLU A 48 0.629 1.416 6.726 1.00 0.00 H new ATOM 0 HA GLU A 48 1.347 4.070 6.534 1.00 0.00 H new ATOM 0 HB2 GLU A 48 1.405 2.016 8.480 1.00 0.00 H new ATOM 0 HB3 GLU A 48 3.037 2.650 8.400 1.00 0.00 H new ATOM 0 HG2 GLU A 48 1.916 5.015 8.467 1.00 0.00 H new ATOM 0 HG3 GLU A 48 0.465 4.172 8.973 1.00 0.00 H new ATOM 712 N TYR A 49 3.971 2.050 6.056 1.00 0.00 N ATOM 713 CA TYR A 49 5.286 1.908 5.438 1.00 0.00 C ATOM 714 C TYR A 49 5.233 2.365 3.981 1.00 0.00 C ATOM 715 O TYR A 49 6.078 3.127 3.525 1.00 0.00 O ATOM 716 CB TYR A 49 5.728 0.431 5.541 1.00 0.00 C ATOM 717 CG TYR A 49 6.926 0.046 4.686 1.00 0.00 C ATOM 718 CD1 TYR A 49 6.765 -0.144 3.301 1.00 0.00 C ATOM 719 CD2 TYR A 49 8.197 -0.130 5.257 1.00 0.00 C ATOM 720 CE1 TYR A 49 7.867 -0.394 2.463 1.00 0.00 C ATOM 721 CE2 TYR A 49 9.297 -0.432 4.436 1.00 0.00 C ATOM 722 CZ TYR A 49 9.157 -0.515 3.033 1.00 0.00 C ATOM 723 OH TYR A 49 10.271 -0.678 2.261 1.00 0.00 O ATOM 0 H TYR A 49 3.696 1.231 6.598 1.00 0.00 H new ATOM 0 HA TYR A 49 6.012 2.534 5.957 1.00 0.00 H new ATOM 0 HB2 TYR A 49 5.961 0.211 6.583 1.00 0.00 H new ATOM 0 HB3 TYR A 49 4.886 -0.203 5.262 1.00 0.00 H new ATOM 0 HD1 TYR A 49 5.775 -0.097 2.872 1.00 0.00 H new ATOM 0 HD2 TYR A 49 8.329 -0.033 6.325 1.00 0.00 H new ATOM 0 HE1 TYR A 49 7.730 -0.493 1.396 1.00 0.00 H new ATOM 0 HE2 TYR A 49 10.264 -0.603 4.885 1.00 0.00 H new ATOM 0 HH TYR A 49 11.062 -0.740 2.837 1.00 0.00 H new ATOM 733 N LYS A 50 4.252 1.877 3.227 1.00 0.00 N ATOM 734 CA LYS A 50 4.164 2.065 1.795 1.00 0.00 C ATOM 735 C LYS A 50 3.830 3.519 1.463 1.00 0.00 C ATOM 736 O LYS A 50 4.474 4.066 0.573 1.00 0.00 O ATOM 737 CB LYS A 50 3.143 1.060 1.255 1.00 0.00 C ATOM 738 CG LYS A 50 3.623 -0.396 1.186 1.00 0.00 C ATOM 739 CD LYS A 50 4.828 -0.636 0.267 1.00 0.00 C ATOM 740 CE LYS A 50 4.907 -2.116 -0.110 1.00 0.00 C ATOM 741 NZ LYS A 50 6.063 -2.428 -0.972 1.00 0.00 N ATOM 0 H LYS A 50 3.482 1.328 3.610 1.00 0.00 H new ATOM 0 HA LYS A 50 5.120 1.874 1.308 1.00 0.00 H new ATOM 0 HB2 LYS A 50 2.252 1.101 1.881 1.00 0.00 H new ATOM 0 HB3 LYS A 50 2.844 1.374 0.255 1.00 0.00 H new ATOM 0 HG2 LYS A 50 3.880 -0.726 2.192 1.00 0.00 H new ATOM 0 HG3 LYS A 50 2.796 -1.020 0.847 1.00 0.00 H new ATOM 0 HD2 LYS A 50 4.738 -0.027 -0.632 1.00 0.00 H new ATOM 0 HD3 LYS A 50 5.746 -0.330 0.769 1.00 0.00 H new ATOM 0 HE2 LYS A 50 4.966 -2.715 0.799 1.00 0.00 H new ATOM 0 HE3 LYS A 50 3.989 -2.405 -0.623 1.00 0.00 H new ATOM 0 HZ1 LYS A 50 6.065 -3.444 -1.195 1.00 0.00 H new ATOM 0 HZ2 LYS A 50 5.997 -1.880 -1.853 1.00 0.00 H new ATOM 0 HZ3 LYS A 50 6.943 -2.180 -0.476 1.00 0.00 H new ATOM 755 N VAL A 51 2.920 4.175 2.189 1.00 0.00 N ATOM 756 CA VAL A 51 2.703 5.619 2.122 1.00 0.00 C ATOM 757 C VAL A 51 4.037 6.333 2.376 1.00 0.00 C ATOM 758 O VAL A 51 4.450 7.168 1.576 1.00 0.00 O ATOM 759 CB VAL A 51 1.626 6.040 3.153 1.00 0.00 C ATOM 760 CG1 VAL A 51 1.435 7.554 3.243 1.00 0.00 C ATOM 761 CG2 VAL A 51 0.221 5.490 2.892 1.00 0.00 C ATOM 0 H VAL A 51 2.303 3.706 2.852 1.00 0.00 H new ATOM 0 HA VAL A 51 2.339 5.901 1.134 1.00 0.00 H new ATOM 0 HB VAL A 51 2.036 5.616 4.070 1.00 0.00 H new ATOM 0 HG11 VAL A 51 0.667 7.781 3.983 1.00 0.00 H new ATOM 0 HG12 VAL A 51 2.374 8.022 3.539 1.00 0.00 H new ATOM 0 HG13 VAL A 51 1.128 7.940 2.271 1.00 0.00 H new ATOM 0 HG21 VAL A 51 -0.458 5.842 3.669 1.00 0.00 H new ATOM 0 HG22 VAL A 51 -0.130 5.835 1.920 1.00 0.00 H new ATOM 0 HG23 VAL A 51 0.249 4.400 2.902 1.00 0.00 H new ATOM 771 N LYS A 52 4.698 6.015 3.491 1.00 0.00 N ATOM 772 CA LYS A 52 5.904 6.681 3.998 1.00 0.00 C ATOM 773 C LYS A 52 7.048 6.566 3.006 1.00 0.00 C ATOM 774 O LYS A 52 7.815 7.507 2.844 1.00 0.00 O ATOM 775 CB LYS A 52 6.236 6.067 5.370 1.00 0.00 C ATOM 776 CG LYS A 52 5.191 6.552 6.394 1.00 0.00 C ATOM 777 CD LYS A 52 4.809 5.521 7.461 1.00 0.00 C ATOM 778 CE LYS A 52 5.309 5.806 8.881 1.00 0.00 C ATOM 779 NZ LYS A 52 4.439 6.728 9.639 1.00 0.00 N ATOM 0 H LYS A 52 4.394 5.251 4.095 1.00 0.00 H new ATOM 0 HA LYS A 52 5.734 7.751 4.122 1.00 0.00 H new ATOM 0 HB2 LYS A 52 6.228 4.979 5.309 1.00 0.00 H new ATOM 0 HB3 LYS A 52 7.237 6.362 5.684 1.00 0.00 H new ATOM 0 HG2 LYS A 52 5.576 7.442 6.891 1.00 0.00 H new ATOM 0 HG3 LYS A 52 4.290 6.851 5.858 1.00 0.00 H new ATOM 0 HD2 LYS A 52 3.722 5.442 7.489 1.00 0.00 H new ATOM 0 HD3 LYS A 52 5.191 4.548 7.151 1.00 0.00 H new ATOM 0 HE2 LYS A 52 5.389 4.865 9.425 1.00 0.00 H new ATOM 0 HE3 LYS A 52 6.312 6.229 8.826 1.00 0.00 H new ATOM 0 HZ1 LYS A 52 4.965 7.116 10.448 1.00 0.00 H new ATOM 0 HZ2 LYS A 52 4.134 7.505 9.019 1.00 0.00 H new ATOM 0 HZ3 LYS A 52 3.604 6.213 9.984 1.00 0.00 H new ATOM 793 N GLU A 53 7.123 5.449 2.298 1.00 0.00 N ATOM 794 CA GLU A 53 8.061 5.215 1.227 1.00 0.00 C ATOM 795 C GLU A 53 7.669 6.029 -0.002 1.00 0.00 C ATOM 796 O GLU A 53 8.473 6.816 -0.513 1.00 0.00 O ATOM 797 CB GLU A 53 8.149 3.712 0.952 1.00 0.00 C ATOM 798 CG GLU A 53 9.333 3.072 1.689 1.00 0.00 C ATOM 799 CD GLU A 53 10.727 3.404 1.134 1.00 0.00 C ATOM 800 OE1 GLU A 53 11.340 4.435 1.515 1.00 0.00 O ATOM 801 OE2 GLU A 53 11.258 2.570 0.376 1.00 0.00 O ATOM 0 H GLU A 53 6.506 4.655 2.466 1.00 0.00 H new ATOM 0 HA GLU A 53 9.058 5.551 1.512 1.00 0.00 H new ATOM 0 HB2 GLU A 53 7.222 3.230 1.263 1.00 0.00 H new ATOM 0 HB3 GLU A 53 8.252 3.543 -0.120 1.00 0.00 H new ATOM 0 HG2 GLU A 53 9.296 3.381 2.734 1.00 0.00 H new ATOM 0 HG3 GLU A 53 9.205 1.990 1.672 1.00 0.00 H new ATOM 808 N ARG A 54 6.433 5.855 -0.490 1.00 0.00 N ATOM 809 CA ARG A 54 5.940 6.523 -1.695 1.00 0.00 C ATOM 810 C ARG A 54 5.950 8.047 -1.550 1.00 0.00 C ATOM 811 O ARG A 54 5.963 8.730 -2.571 1.00 0.00 O ATOM 812 CB ARG A 54 4.537 6.004 -2.083 1.00 0.00 C ATOM 813 CG ARG A 54 4.510 4.584 -2.680 1.00 0.00 C ATOM 814 CD ARG A 54 3.808 4.495 -4.050 1.00 0.00 C ATOM 815 NE ARG A 54 2.333 4.600 -3.992 1.00 0.00 N ATOM 816 CZ ARG A 54 1.594 5.642 -4.408 1.00 0.00 C ATOM 817 NH1 ARG A 54 2.158 6.790 -4.745 1.00 0.00 N ATOM 818 NH2 ARG A 54 0.267 5.577 -4.482 1.00 0.00 N ATOM 0 H ARG A 54 5.745 5.241 -0.054 1.00 0.00 H new ATOM 0 HA ARG A 54 6.626 6.276 -2.506 1.00 0.00 H new ATOM 0 HB2 ARG A 54 3.902 6.022 -1.197 1.00 0.00 H new ATOM 0 HB3 ARG A 54 4.098 6.693 -2.804 1.00 0.00 H new ATOM 0 HG2 ARG A 54 5.534 4.225 -2.783 1.00 0.00 H new ATOM 0 HG3 ARG A 54 4.007 3.916 -1.981 1.00 0.00 H new ATOM 0 HD2 ARG A 54 4.191 5.288 -4.692 1.00 0.00 H new ATOM 0 HD3 ARG A 54 4.074 3.548 -4.519 1.00 0.00 H new ATOM 0 HE ARG A 54 1.829 3.805 -3.599 1.00 0.00 H new ATOM 0 HH11 ARG A 54 3.171 6.896 -4.691 1.00 0.00 H new ATOM 0 HH12 ARG A 54 1.580 7.570 -5.059 1.00 0.00 H new ATOM 0 HH21 ARG A 54 -0.217 4.719 -4.219 1.00 0.00 H new ATOM 0 HH22 ARG A 54 -0.266 6.386 -4.802 1.00 0.00 H new