USER MOD reduce.3.24.130724 H: found=0, std=0, add=328, rem=0, adj=14 USER MOD reduce.3.24.130724 removed 328 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 34 SER OG : rot -3:sc= 0.22 USER MOD Set 1.2: A 37 GLN : amide:sc= 0.389 K(o=0.88,f=-2.7!) USER MOD Set 1.3: A 44 HIS : no HE2:sc= 0.266 K(o=0.88,f=-4.2!) USER MOD Single : A 14 TYR OH : rot 15:sc= 0 USER MOD Single : A 15 ASN : amide:sc= 0.565 K(o=0.57,f=-5.1!) USER MOD Single : A 16 SER OG : rot 180:sc= 0.00534 USER MOD Single : A 24 SER OG : rot 180:sc= 0 USER MOD Single : A 27 MET CE :methyl -166:sc= -0.202 (180deg=-0.557) USER MOD Single : A 28 SER OG : rot 180:sc= 0 USER MOD Single : A 30 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 31 MET CE :methyl 155:sc= -0.387 (180deg=-0.906) 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= -0.0194 USER MOD Single : A 45 SER OG : rot 180:sc= 0.0937 USER MOD Single : A 46 THR OG1 : rot -170:sc= 0 USER MOD Single : A 49 TYR OH : rot -86:sc= 1.24 USER MOD Single : A 50 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 52 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 183 N TYR A 14 -5.022 -7.757 -1.328 1.00 0.00 N ATOM 184 CA TYR A 14 -5.033 -6.737 -2.360 1.00 0.00 C ATOM 185 C TYR A 14 -4.082 -7.165 -3.479 1.00 0.00 C ATOM 186 O TYR A 14 -3.006 -7.699 -3.198 1.00 0.00 O ATOM 187 CB TYR A 14 -4.622 -5.397 -1.720 1.00 0.00 C ATOM 188 CG TYR A 14 -3.243 -5.362 -1.075 1.00 0.00 C ATOM 189 CD1 TYR A 14 -2.133 -5.019 -1.862 1.00 0.00 C ATOM 190 CD2 TYR A 14 -3.056 -5.644 0.293 1.00 0.00 C ATOM 191 CE1 TYR A 14 -0.834 -5.020 -1.328 1.00 0.00 C ATOM 192 CE2 TYR A 14 -1.762 -5.608 0.849 1.00 0.00 C ATOM 193 CZ TYR A 14 -0.643 -5.295 0.042 1.00 0.00 C ATOM 194 OH TYR A 14 0.601 -5.274 0.588 1.00 0.00 O ATOM 0 HA TYR A 14 -6.024 -6.612 -2.797 1.00 0.00 H new ATOM 0 HB2 TYR A 14 -4.663 -4.623 -2.486 1.00 0.00 H new ATOM 0 HB3 TYR A 14 -5.362 -5.136 -0.964 1.00 0.00 H new ATOM 0 HD1 TYR A 14 -2.280 -4.749 -2.897 1.00 0.00 H new ATOM 0 HD2 TYR A 14 -3.905 -5.888 0.915 1.00 0.00 H new ATOM 0 HE1 TYR A 14 0.014 -4.811 -1.963 1.00 0.00 H new ATOM 0 HE2 TYR A 14 -1.623 -5.821 1.899 1.00 0.00 H new ATOM 0 HH TYR A 14 1.220 -4.827 -0.026 1.00 0.00 H new ATOM 204 N ASN A 15 -4.437 -6.895 -4.733 1.00 0.00 N ATOM 205 CA ASN A 15 -3.464 -6.770 -5.816 1.00 0.00 C ATOM 206 C ASN A 15 -2.617 -5.527 -5.571 1.00 0.00 C ATOM 207 O ASN A 15 -3.123 -4.547 -5.036 1.00 0.00 O ATOM 208 CB ASN A 15 -4.118 -6.650 -7.210 1.00 0.00 C ATOM 209 CG ASN A 15 -5.457 -5.935 -7.318 1.00 0.00 C ATOM 210 OD1 ASN A 15 -6.381 -6.202 -6.557 1.00 0.00 O ATOM 211 ND2 ASN A 15 -5.621 -5.052 -8.281 1.00 0.00 N ATOM 0 H ASN A 15 -5.404 -6.757 -5.027 1.00 0.00 H new ATOM 0 HA ASN A 15 -2.863 -7.680 -5.815 1.00 0.00 H new ATOM 0 HB2 ASN A 15 -3.413 -6.138 -7.865 1.00 0.00 H new ATOM 0 HB3 ASN A 15 -4.246 -7.658 -7.605 1.00 0.00 H new ATOM 0 HD21 ASN A 15 -6.521 -4.586 -8.397 1.00 0.00 H new ATOM 0 HD22 ASN A 15 -4.848 -4.834 -8.910 1.00 0.00 H new ATOM 218 N SER A 16 -1.368 -5.514 -6.029 1.00 0.00 N ATOM 219 CA SER A 16 -0.443 -4.397 -5.850 1.00 0.00 C ATOM 220 C SER A 16 -0.959 -3.063 -6.415 1.00 0.00 C ATOM 221 O SER A 16 -0.462 -2.001 -6.042 1.00 0.00 O ATOM 222 CB SER A 16 0.901 -4.783 -6.472 1.00 0.00 C ATOM 223 OG SER A 16 0.749 -5.302 -7.782 1.00 0.00 O ATOM 0 H SER A 16 -0.962 -6.295 -6.545 1.00 0.00 H new ATOM 0 HA SER A 16 -0.335 -4.219 -4.780 1.00 0.00 H new ATOM 0 HB2 SER A 16 1.552 -3.909 -6.501 1.00 0.00 H new ATOM 0 HB3 SER A 16 1.392 -5.525 -5.843 1.00 0.00 H new ATOM 0 HG SER A 16 1.629 -5.535 -8.146 1.00 0.00 H new ATOM 229 N GLU A 17 -1.954 -3.093 -7.302 1.00 0.00 N ATOM 230 CA GLU A 17 -2.631 -1.909 -7.815 1.00 0.00 C ATOM 231 C GLU A 17 -3.480 -1.290 -6.711 1.00 0.00 C ATOM 232 O GLU A 17 -3.300 -0.119 -6.399 1.00 0.00 O ATOM 233 CB GLU A 17 -3.497 -2.245 -9.034 1.00 0.00 C ATOM 234 CG GLU A 17 -2.819 -3.187 -10.030 1.00 0.00 C ATOM 235 CD GLU A 17 -3.769 -3.533 -11.167 1.00 0.00 C ATOM 236 OE1 GLU A 17 -4.764 -4.242 -10.887 1.00 0.00 O ATOM 237 OE2 GLU A 17 -3.504 -3.159 -12.325 1.00 0.00 O ATOM 0 H GLU A 17 -2.318 -3.963 -7.691 1.00 0.00 H new ATOM 0 HA GLU A 17 -1.877 -1.191 -8.137 1.00 0.00 H new ATOM 0 HB2 GLU A 17 -4.427 -2.699 -8.693 1.00 0.00 H new ATOM 0 HB3 GLU A 17 -3.763 -1.320 -9.546 1.00 0.00 H new ATOM 0 HG2 GLU A 17 -1.920 -2.718 -10.429 1.00 0.00 H new ATOM 0 HG3 GLU A 17 -2.504 -4.098 -9.521 1.00 0.00 H new ATOM 244 N ILE A 18 -4.353 -2.087 -6.081 1.00 0.00 N ATOM 245 CA ILE A 18 -5.221 -1.670 -4.976 1.00 0.00 C ATOM 246 C ILE A 18 -4.413 -0.959 -3.884 1.00 0.00 C ATOM 247 O ILE A 18 -4.908 -0.041 -3.228 1.00 0.00 O ATOM 248 CB ILE A 18 -5.930 -2.923 -4.410 1.00 0.00 C ATOM 249 CG1 ILE A 18 -7.075 -3.413 -5.309 1.00 0.00 C ATOM 250 CG2 ILE A 18 -6.464 -2.702 -2.986 1.00 0.00 C ATOM 251 CD1 ILE A 18 -8.422 -2.733 -5.064 1.00 0.00 C ATOM 0 H ILE A 18 -4.477 -3.067 -6.335 1.00 0.00 H new ATOM 0 HA ILE A 18 -5.964 -0.961 -5.341 1.00 0.00 H new ATOM 0 HB ILE A 18 -5.160 -3.694 -4.380 1.00 0.00 H new ATOM 0 HG12 ILE A 18 -6.791 -3.260 -6.350 1.00 0.00 H new ATOM 0 HG13 ILE A 18 -7.195 -4.487 -5.166 1.00 0.00 H new ATOM 0 HG21 ILE A 18 -6.952 -3.611 -2.635 1.00 0.00 H new ATOM 0 HG22 ILE A 18 -5.636 -2.455 -2.321 1.00 0.00 H new ATOM 0 HG23 ILE A 18 -7.183 -1.882 -2.990 1.00 0.00 H new ATOM 0 HD11 ILE A 18 -9.167 -3.145 -5.745 1.00 0.00 H new ATOM 0 HD12 ILE A 18 -8.736 -2.907 -4.035 1.00 0.00 H new ATOM 0 HD13 ILE A 18 -8.325 -1.661 -5.237 1.00 0.00 H new ATOM 263 N LEU A 19 -3.189 -1.423 -3.644 1.00 0.00 N ATOM 264 CA LEU A 19 -2.327 -0.809 -2.652 1.00 0.00 C ATOM 265 C LEU A 19 -2.002 0.640 -3.012 1.00 0.00 C ATOM 266 O LEU A 19 -2.071 1.504 -2.141 1.00 0.00 O ATOM 267 CB LEU A 19 -1.060 -1.648 -2.503 1.00 0.00 C ATOM 268 CG LEU A 19 -0.046 -1.037 -1.530 1.00 0.00 C ATOM 269 CD1 LEU A 19 -0.614 -0.893 -0.112 1.00 0.00 C ATOM 270 CD2 LEU A 19 1.178 -1.942 -1.487 1.00 0.00 C ATOM 0 H LEU A 19 -2.777 -2.222 -4.126 1.00 0.00 H new ATOM 0 HA LEU A 19 -2.849 -0.781 -1.695 1.00 0.00 H new ATOM 0 HB2 LEU A 19 -1.331 -2.646 -2.157 1.00 0.00 H new ATOM 0 HB3 LEU A 19 -0.592 -1.765 -3.480 1.00 0.00 H new ATOM 0 HG LEU A 19 0.208 -0.037 -1.883 1.00 0.00 H new ATOM 0 HD11 LEU A 19 0.142 -0.456 0.540 1.00 0.00 H new ATOM 0 HD12 LEU A 19 -1.491 -0.246 -0.135 1.00 0.00 H new ATOM 0 HD13 LEU A 19 -0.897 -1.875 0.268 1.00 0.00 H new ATOM 0 HD21 LEU A 19 1.914 -1.526 -0.799 1.00 0.00 H new ATOM 0 HD22 LEU A 19 0.884 -2.935 -1.147 1.00 0.00 H new ATOM 0 HD23 LEU A 19 1.613 -2.014 -2.484 1.00 0.00 H new ATOM 282 N GLU A 20 -1.630 0.908 -4.266 1.00 0.00 N ATOM 283 CA GLU A 20 -1.252 2.250 -4.696 1.00 0.00 C ATOM 284 C GLU A 20 -2.447 3.203 -4.614 1.00 0.00 C ATOM 285 O GLU A 20 -2.255 4.387 -4.326 1.00 0.00 O ATOM 286 CB GLU A 20 -0.660 2.237 -6.116 1.00 0.00 C ATOM 287 CG GLU A 20 0.645 1.440 -6.270 1.00 0.00 C ATOM 288 CD GLU A 20 1.878 1.988 -5.543 1.00 0.00 C ATOM 289 OE1 GLU A 20 1.766 2.894 -4.688 1.00 0.00 O ATOM 290 OE2 GLU A 20 2.984 1.458 -5.836 1.00 0.00 O ATOM 0 H GLU A 20 -1.583 0.205 -5.004 1.00 0.00 H new ATOM 0 HA GLU A 20 -0.479 2.611 -4.018 1.00 0.00 H new ATOM 0 HB2 GLU A 20 -1.403 1.824 -6.799 1.00 0.00 H new ATOM 0 HB3 GLU A 20 -0.478 3.266 -6.427 1.00 0.00 H new ATOM 0 HG2 GLU A 20 0.466 0.424 -5.918 1.00 0.00 H new ATOM 0 HG3 GLU A 20 0.879 1.373 -7.332 1.00 0.00 H new ATOM 297 N GLU A 21 -3.664 2.681 -4.791 1.00 0.00 N ATOM 298 CA GLU A 21 -4.921 3.370 -4.588 1.00 0.00 C ATOM 299 C GLU A 21 -5.061 3.832 -3.148 1.00 0.00 C ATOM 300 O GLU A 21 -5.172 5.027 -2.887 1.00 0.00 O ATOM 301 CB GLU A 21 -6.067 2.474 -4.980 1.00 0.00 C ATOM 302 CG GLU A 21 -6.010 1.982 -6.414 1.00 0.00 C ATOM 303 CD GLU A 21 -5.598 3.048 -7.426 1.00 0.00 C ATOM 304 OE1 GLU A 21 -6.470 3.892 -7.746 1.00 0.00 O ATOM 305 OE2 GLU A 21 -4.429 3.051 -7.870 1.00 0.00 O ATOM 0 H GLU A 21 -3.795 1.716 -5.095 1.00 0.00 H new ATOM 0 HA GLU A 21 -4.939 4.257 -5.222 1.00 0.00 H new ATOM 0 HB2 GLU A 21 -6.084 1.612 -4.313 1.00 0.00 H new ATOM 0 HB3 GLU A 21 -7.003 3.013 -4.830 1.00 0.00 H new ATOM 0 HG2 GLU A 21 -5.308 1.150 -6.473 1.00 0.00 H new ATOM 0 HG3 GLU A 21 -6.989 1.593 -6.692 1.00 0.00 H new ATOM 312 N ALA A 22 -5.014 2.887 -2.209 1.00 0.00 N ATOM 313 CA ALA A 22 -5.161 3.129 -0.778 1.00 0.00 C ATOM 314 C ALA A 22 -4.047 4.008 -0.214 1.00 0.00 C ATOM 315 O ALA A 22 -4.171 4.518 0.899 1.00 0.00 O ATOM 316 CB ALA A 22 -5.154 1.778 -0.075 1.00 0.00 C ATOM 0 H ALA A 22 -4.868 1.903 -2.433 1.00 0.00 H new ATOM 0 HA ALA A 22 -6.096 3.664 -0.610 1.00 0.00 H new ATOM 0 HB1 ALA A 22 -5.263 1.926 0.999 1.00 0.00 H new ATOM 0 HB2 ALA A 22 -5.982 1.172 -0.443 1.00 0.00 H new ATOM 0 HB3 ALA A 22 -4.213 1.267 -0.277 1.00 0.00 H new ATOM 322 N ILE A 23 -2.972 4.195 -0.969 1.00 0.00 N ATOM 323 CA ILE A 23 -1.920 5.145 -0.656 1.00 0.00 C ATOM 324 C ILE A 23 -2.342 6.513 -1.185 1.00 0.00 C ATOM 325 O ILE A 23 -2.342 7.479 -0.422 1.00 0.00 O ATOM 326 CB ILE A 23 -0.601 4.604 -1.233 1.00 0.00 C ATOM 327 CG1 ILE A 23 -0.128 3.451 -0.327 1.00 0.00 C ATOM 328 CG2 ILE A 23 0.503 5.665 -1.364 1.00 0.00 C ATOM 329 CD1 ILE A 23 0.825 2.519 -1.059 1.00 0.00 C ATOM 0 H ILE A 23 -2.807 3.679 -1.833 1.00 0.00 H new ATOM 0 HA ILE A 23 -1.756 5.270 0.414 1.00 0.00 H new ATOM 0 HB ILE A 23 -0.795 4.264 -2.250 1.00 0.00 H new ATOM 0 HG12 ILE A 23 0.367 3.859 0.554 1.00 0.00 H new ATOM 0 HG13 ILE A 23 -0.991 2.886 0.025 1.00 0.00 H new ATOM 0 HG21 ILE A 23 1.401 5.206 -1.778 1.00 0.00 H new ATOM 0 HG22 ILE A 23 0.165 6.462 -2.026 1.00 0.00 H new ATOM 0 HG23 ILE A 23 0.727 6.080 -0.381 1.00 0.00 H new ATOM 0 HD11 ILE A 23 1.137 1.718 -0.389 1.00 0.00 H new ATOM 0 HD12 ILE A 23 0.321 2.091 -1.926 1.00 0.00 H new ATOM 0 HD13 ILE A 23 1.700 3.079 -1.388 1.00 0.00 H new ATOM 341 N SER A 24 -2.737 6.592 -2.458 1.00 0.00 N ATOM 342 CA SER A 24 -3.193 7.809 -3.113 1.00 0.00 C ATOM 343 C SER A 24 -4.250 8.537 -2.275 1.00 0.00 C ATOM 344 O SER A 24 -4.084 9.729 -2.020 1.00 0.00 O ATOM 345 CB SER A 24 -3.707 7.461 -4.517 1.00 0.00 C ATOM 346 OG SER A 24 -4.025 8.634 -5.240 1.00 0.00 O ATOM 0 H SER A 24 -2.747 5.781 -3.077 1.00 0.00 H new ATOM 0 HA SER A 24 -2.356 8.501 -3.210 1.00 0.00 H new ATOM 0 HB2 SER A 24 -2.950 6.891 -5.055 1.00 0.00 H new ATOM 0 HB3 SER A 24 -4.589 6.826 -4.439 1.00 0.00 H new ATOM 0 HG SER A 24 -4.349 8.391 -6.132 1.00 0.00 H new ATOM 352 N VAL A 25 -5.299 7.842 -1.814 1.00 0.00 N ATOM 353 CA VAL A 25 -6.335 8.427 -0.963 1.00 0.00 C ATOM 354 C VAL A 25 -5.696 9.164 0.221 1.00 0.00 C ATOM 355 O VAL A 25 -5.900 10.361 0.391 1.00 0.00 O ATOM 356 CB VAL A 25 -7.378 7.368 -0.509 1.00 0.00 C ATOM 357 CG1 VAL A 25 -8.609 7.335 -1.415 1.00 0.00 C ATOM 358 CG2 VAL A 25 -6.846 5.969 -0.356 1.00 0.00 C ATOM 0 H VAL A 25 -5.450 6.855 -2.024 1.00 0.00 H new ATOM 0 HA VAL A 25 -6.888 9.160 -1.551 1.00 0.00 H new ATOM 0 HB VAL A 25 -7.657 7.712 0.487 1.00 0.00 H new ATOM 0 HG11 VAL A 25 -9.306 6.579 -1.054 1.00 0.00 H new ATOM 0 HG12 VAL A 25 -9.095 8.311 -1.405 1.00 0.00 H new ATOM 0 HG13 VAL A 25 -8.305 7.092 -2.433 1.00 0.00 H new ATOM 0 HG21 VAL A 25 -7.651 5.307 -0.036 1.00 0.00 H new ATOM 0 HG22 VAL A 25 -6.450 5.624 -1.311 1.00 0.00 H new ATOM 0 HG23 VAL A 25 -6.052 5.961 0.390 1.00 0.00 H new ATOM 368 N VAL A 26 -4.919 8.466 1.037 1.00 0.00 N ATOM 369 CA VAL A 26 -4.259 8.966 2.235 1.00 0.00 C ATOM 370 C VAL A 26 -3.360 10.161 1.903 1.00 0.00 C ATOM 371 O VAL A 26 -3.462 11.195 2.568 1.00 0.00 O ATOM 372 CB VAL A 26 -3.513 7.804 2.926 1.00 0.00 C ATOM 373 CG1 VAL A 26 -2.785 8.251 4.199 1.00 0.00 C ATOM 374 CG2 VAL A 26 -4.488 6.684 3.319 1.00 0.00 C ATOM 0 H VAL A 26 -4.721 7.479 0.871 1.00 0.00 H new ATOM 0 HA VAL A 26 -4.997 9.344 2.943 1.00 0.00 H new ATOM 0 HB VAL A 26 -2.783 7.446 2.200 1.00 0.00 H new ATOM 0 HG11 VAL A 26 -2.277 7.397 4.646 1.00 0.00 H new ATOM 0 HG12 VAL A 26 -2.053 9.019 3.949 1.00 0.00 H new ATOM 0 HG13 VAL A 26 -3.507 8.656 4.908 1.00 0.00 H new ATOM 0 HG21 VAL A 26 -3.939 5.877 3.804 1.00 0.00 H new ATOM 0 HG22 VAL A 26 -5.236 7.078 4.007 1.00 0.00 H new ATOM 0 HG23 VAL A 26 -4.982 6.301 2.426 1.00 0.00 H new ATOM 384 N MET A 27 -2.526 10.066 0.863 1.00 0.00 N ATOM 385 CA MET A 27 -1.643 11.146 0.437 1.00 0.00 C ATOM 386 C MET A 27 -2.440 12.413 0.126 1.00 0.00 C ATOM 387 O MET A 27 -2.150 13.475 0.687 1.00 0.00 O ATOM 388 CB MET A 27 -0.853 10.718 -0.799 1.00 0.00 C ATOM 389 CG MET A 27 0.177 9.639 -0.489 1.00 0.00 C ATOM 390 SD MET A 27 1.007 9.112 -1.999 1.00 0.00 S ATOM 391 CE MET A 27 2.643 8.783 -1.329 1.00 0.00 C ATOM 0 H MET A 27 -2.447 9.226 0.290 1.00 0.00 H new ATOM 0 HA MET A 27 -0.953 11.363 1.252 1.00 0.00 H new ATOM 0 HB2 MET A 27 -1.543 10.349 -1.558 1.00 0.00 H new ATOM 0 HB3 MET A 27 -0.348 11.586 -1.222 1.00 0.00 H new ATOM 0 HG2 MET A 27 0.910 10.020 0.222 1.00 0.00 H new ATOM 0 HG3 MET A 27 -0.311 8.786 -0.018 1.00 0.00 H new ATOM 0 HE1 MET A 27 3.358 8.686 -2.146 1.00 0.00 H new ATOM 0 HE2 MET A 27 2.943 9.606 -0.680 1.00 0.00 H new ATOM 0 HE3 MET A 27 2.621 7.857 -0.754 1.00 0.00 H new ATOM 401 N SER A 28 -3.462 12.294 -0.719 1.00 0.00 N ATOM 402 CA SER A 28 -4.371 13.361 -1.119 1.00 0.00 C ATOM 403 C SER A 28 -5.355 13.768 -0.005 1.00 0.00 C ATOM 404 O SER A 28 -6.174 14.671 -0.202 1.00 0.00 O ATOM 405 CB SER A 28 -5.087 12.889 -2.387 1.00 0.00 C ATOM 406 OG SER A 28 -4.138 12.716 -3.430 1.00 0.00 O ATOM 0 H SER A 28 -3.688 11.405 -1.165 1.00 0.00 H new ATOM 0 HA SER A 28 -3.805 14.271 -1.317 1.00 0.00 H new ATOM 0 HB2 SER A 28 -5.608 11.951 -2.196 1.00 0.00 H new ATOM 0 HB3 SER A 28 -5.841 13.618 -2.684 1.00 0.00 H new ATOM 0 HG SER A 28 -4.596 12.412 -4.242 1.00 0.00 H new ATOM 412 N GLY A 29 -5.276 13.156 1.181 1.00 0.00 N ATOM 413 CA GLY A 29 -6.061 13.554 2.338 1.00 0.00 C ATOM 414 C GLY A 29 -7.500 13.070 2.270 1.00 0.00 C ATOM 415 O GLY A 29 -8.368 13.631 2.938 1.00 0.00 O ATOM 0 H GLY A 29 -4.658 12.364 1.359 1.00 0.00 H new ATOM 0 HA2 GLY A 29 -5.593 13.162 3.241 1.00 0.00 H new ATOM 0 HA3 GLY A 29 -6.052 14.641 2.421 1.00 0.00 H new ATOM 419 N LYS A 30 -7.790 12.059 1.449 1.00 0.00 N ATOM 420 CA LYS A 30 -9.141 11.529 1.288 1.00 0.00 C ATOM 421 C LYS A 30 -9.598 10.823 2.556 1.00 0.00 C ATOM 422 O LYS A 30 -10.798 10.645 2.762 1.00 0.00 O ATOM 423 CB LYS A 30 -9.152 10.534 0.123 1.00 0.00 C ATOM 424 CG LYS A 30 -8.720 11.152 -1.217 1.00 0.00 C ATOM 425 CD LYS A 30 -9.571 12.361 -1.589 1.00 0.00 C ATOM 426 CE LYS A 30 -9.561 12.544 -3.107 1.00 0.00 C ATOM 427 NZ LYS A 30 -10.267 13.776 -3.488 1.00 0.00 N ATOM 0 H LYS A 30 -7.091 11.585 0.877 1.00 0.00 H new ATOM 0 HA LYS A 30 -9.822 12.356 1.086 1.00 0.00 H new ATOM 0 HB2 LYS A 30 -8.489 9.702 0.360 1.00 0.00 H new ATOM 0 HB3 LYS A 30 -10.156 10.122 0.017 1.00 0.00 H new ATOM 0 HG2 LYS A 30 -7.673 11.450 -1.158 1.00 0.00 H new ATOM 0 HG3 LYS A 30 -8.794 10.401 -2.003 1.00 0.00 H new ATOM 0 HD2 LYS A 30 -10.593 12.223 -1.235 1.00 0.00 H new ATOM 0 HD3 LYS A 30 -9.184 13.256 -1.102 1.00 0.00 H new ATOM 0 HE2 LYS A 30 -8.533 12.583 -3.467 1.00 0.00 H new ATOM 0 HE3 LYS A 30 -10.034 11.686 -3.585 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 -10.248 13.881 -4.523 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 -11.254 13.725 -3.163 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 -9.799 14.594 -3.049 1.00 0.00 H new ATOM 441 N MET A 31 -8.642 10.368 3.358 1.00 0.00 N ATOM 442 CA MET A 31 -8.805 9.665 4.609 1.00 0.00 C ATOM 443 C MET A 31 -7.434 9.528 5.271 1.00 0.00 C ATOM 444 O MET A 31 -6.439 9.982 4.710 1.00 0.00 O ATOM 445 CB MET A 31 -9.400 8.286 4.346 1.00 0.00 C ATOM 446 CG MET A 31 -8.573 7.376 3.447 1.00 0.00 C ATOM 447 SD MET A 31 -9.506 6.003 2.699 1.00 0.00 S ATOM 448 CE MET A 31 -10.798 6.837 1.788 1.00 0.00 C ATOM 0 H MET A 31 -7.657 10.495 3.124 1.00 0.00 H new ATOM 0 HA MET A 31 -9.478 10.216 5.267 1.00 0.00 H new ATOM 0 HB2 MET A 31 -9.549 7.785 5.303 1.00 0.00 H new ATOM 0 HB3 MET A 31 -10.385 8.414 3.897 1.00 0.00 H new ATOM 0 HG2 MET A 31 -8.133 7.976 2.650 1.00 0.00 H new ATOM 0 HG3 MET A 31 -7.748 6.964 4.029 1.00 0.00 H new ATOM 0 HE1 MET A 31 -11.137 6.200 0.971 1.00 0.00 H new ATOM 0 HE2 MET A 31 -11.635 7.048 2.454 1.00 0.00 H new ATOM 0 HE3 MET A 31 -10.412 7.772 1.383 1.00 0.00 H new ATOM 458 N SER A 32 -7.376 8.871 6.425 1.00 0.00 N ATOM 459 CA SER A 32 -6.145 8.558 7.139 1.00 0.00 C ATOM 460 C SER A 32 -5.723 7.109 6.861 1.00 0.00 C ATOM 461 O SER A 32 -6.512 6.348 6.292 1.00 0.00 O ATOM 462 CB SER A 32 -6.412 8.778 8.625 1.00 0.00 C ATOM 463 OG SER A 32 -6.834 10.105 8.876 1.00 0.00 O ATOM 0 H SER A 32 -8.211 8.532 6.903 1.00 0.00 H new ATOM 0 HA SER A 32 -5.329 9.199 6.807 1.00 0.00 H new ATOM 0 HB2 SER A 32 -7.175 8.079 8.968 1.00 0.00 H new ATOM 0 HB3 SER A 32 -5.507 8.567 9.195 1.00 0.00 H new ATOM 0 HG SER A 32 -7.000 10.220 9.835 1.00 0.00 H new ATOM 469 N VAL A 33 -4.517 6.713 7.297 1.00 0.00 N ATOM 470 CA VAL A 33 -3.997 5.344 7.181 1.00 0.00 C ATOM 471 C VAL A 33 -5.045 4.364 7.712 1.00 0.00 C ATOM 472 O VAL A 33 -5.485 3.491 6.969 1.00 0.00 O ATOM 473 CB VAL A 33 -2.622 5.203 7.893 1.00 0.00 C ATOM 474 CG1 VAL A 33 -2.048 3.775 7.934 1.00 0.00 C ATOM 475 CG2 VAL A 33 -1.572 6.101 7.228 1.00 0.00 C ATOM 0 H VAL A 33 -3.863 7.351 7.750 1.00 0.00 H new ATOM 0 HA VAL A 33 -3.814 5.106 6.133 1.00 0.00 H new ATOM 0 HB VAL A 33 -2.828 5.501 8.921 1.00 0.00 H new ATOM 0 HG11 VAL A 33 -1.088 3.783 8.451 1.00 0.00 H new ATOM 0 HG12 VAL A 33 -2.740 3.120 8.464 1.00 0.00 H new ATOM 0 HG13 VAL A 33 -1.909 3.409 6.917 1.00 0.00 H new ATOM 0 HG21 VAL A 33 -0.618 5.987 7.742 1.00 0.00 H new ATOM 0 HG22 VAL A 33 -1.458 5.815 6.183 1.00 0.00 H new ATOM 0 HG23 VAL A 33 -1.893 7.141 7.286 1.00 0.00 H new ATOM 485 N SER A 34 -5.488 4.517 8.965 1.00 0.00 N ATOM 486 CA SER A 34 -6.356 3.527 9.589 1.00 0.00 C ATOM 487 C SER A 34 -7.691 3.375 8.851 1.00 0.00 C ATOM 488 O SER A 34 -8.268 2.287 8.806 1.00 0.00 O ATOM 489 CB SER A 34 -6.568 3.869 11.070 1.00 0.00 C ATOM 490 OG SER A 34 -6.642 2.667 11.805 1.00 0.00 O ATOM 0 H SER A 34 -5.258 5.314 9.559 1.00 0.00 H new ATOM 0 HA SER A 34 -5.858 2.560 9.522 1.00 0.00 H new ATOM 0 HB2 SER A 34 -5.748 4.486 11.437 1.00 0.00 H new ATOM 0 HB3 SER A 34 -7.483 4.447 11.197 1.00 0.00 H new ATOM 0 HG SER A 34 -6.589 1.905 11.192 1.00 0.00 H new ATOM 496 N LYS A 35 -8.187 4.458 8.250 1.00 0.00 N ATOM 497 CA LYS A 35 -9.399 4.424 7.452 1.00 0.00 C ATOM 498 C LYS A 35 -9.137 3.604 6.196 1.00 0.00 C ATOM 499 O LYS A 35 -9.667 2.502 6.099 1.00 0.00 O ATOM 500 CB LYS A 35 -9.879 5.848 7.207 1.00 0.00 C ATOM 501 CG LYS A 35 -11.067 5.899 6.240 1.00 0.00 C ATOM 502 CD LYS A 35 -12.094 6.933 6.681 1.00 0.00 C ATOM 503 CE LYS A 35 -13.120 7.261 5.600 1.00 0.00 C ATOM 504 NZ LYS A 35 -14.171 8.159 6.113 1.00 0.00 N ATOM 0 H LYS A 35 -7.755 5.380 8.307 1.00 0.00 H new ATOM 0 HA LYS A 35 -10.219 3.926 7.969 1.00 0.00 H new ATOM 0 HB2 LYS A 35 -10.165 6.302 8.156 1.00 0.00 H new ATOM 0 HB3 LYS A 35 -9.059 6.442 6.804 1.00 0.00 H new ATOM 0 HG2 LYS A 35 -10.713 6.139 5.238 1.00 0.00 H new ATOM 0 HG3 LYS A 35 -11.537 4.917 6.185 1.00 0.00 H new ATOM 0 HD2 LYS A 35 -12.613 6.565 7.566 1.00 0.00 H new ATOM 0 HD3 LYS A 35 -11.577 7.848 6.972 1.00 0.00 H new ATOM 0 HE2 LYS A 35 -12.621 7.730 4.752 1.00 0.00 H new ATOM 0 HE3 LYS A 35 -13.573 6.340 5.234 1.00 0.00 H new ATOM 0 HZ1 LYS A 35 -14.853 8.364 5.355 1.00 0.00 H new ATOM 0 HZ2 LYS A 35 -14.662 7.701 6.907 1.00 0.00 H new ATOM 0 HZ3 LYS A 35 -13.740 9.047 6.440 1.00 0.00 H new ATOM 518 N ALA A 36 -8.326 4.090 5.252 1.00 0.00 N ATOM 519 CA ALA A 36 -8.032 3.377 4.012 1.00 0.00 C ATOM 520 C ALA A 36 -7.580 1.934 4.213 1.00 0.00 C ATOM 521 O ALA A 36 -7.966 1.088 3.414 1.00 0.00 O ATOM 522 CB ALA A 36 -6.931 4.118 3.242 1.00 0.00 C ATOM 0 H ALA A 36 -7.855 4.992 5.329 1.00 0.00 H new ATOM 0 HA ALA A 36 -8.971 3.348 3.459 1.00 0.00 H new ATOM 0 HB1 ALA A 36 -6.712 3.585 2.317 1.00 0.00 H new ATOM 0 HB2 ALA A 36 -7.267 5.128 3.008 1.00 0.00 H new ATOM 0 HB3 ALA A 36 -6.030 4.168 3.853 1.00 0.00 H new ATOM 528 N GLN A 37 -6.824 1.618 5.265 1.00 0.00 N ATOM 529 CA GLN A 37 -6.532 0.251 5.670 1.00 0.00 C ATOM 530 C GLN A 37 -7.820 -0.568 5.663 1.00 0.00 C ATOM 531 O GLN A 37 -7.917 -1.583 4.972 1.00 0.00 O ATOM 532 CB GLN A 37 -5.847 0.299 7.049 1.00 0.00 C ATOM 533 CG GLN A 37 -6.018 -0.953 7.942 1.00 0.00 C ATOM 534 CD GLN A 37 -6.455 -0.680 9.382 1.00 0.00 C ATOM 535 OE1 GLN A 37 -6.036 0.276 10.021 1.00 0.00 O ATOM 536 NE2 GLN A 37 -7.287 -1.543 9.936 1.00 0.00 N ATOM 0 H GLN A 37 -6.392 2.319 5.867 1.00 0.00 H new ATOM 0 HA GLN A 37 -5.851 -0.241 4.975 1.00 0.00 H new ATOM 0 HB2 GLN A 37 -4.781 0.467 6.896 1.00 0.00 H new ATOM 0 HB3 GLN A 37 -6.231 1.162 7.592 1.00 0.00 H new ATOM 0 HG2 GLN A 37 -6.751 -1.612 7.477 1.00 0.00 H new ATOM 0 HG3 GLN A 37 -5.072 -1.494 7.964 1.00 0.00 H new ATOM 0 HE21 GLN A 37 -7.632 -2.337 9.397 1.00 0.00 H new ATOM 0 HE22 GLN A 37 -7.585 -1.415 10.903 1.00 0.00 H new ATOM 545 N SER A 38 -8.792 -0.127 6.453 1.00 0.00 N ATOM 546 CA SER A 38 -10.038 -0.817 6.670 1.00 0.00 C ATOM 547 C SER A 38 -10.866 -0.829 5.374 1.00 0.00 C ATOM 548 O SER A 38 -11.481 -1.846 5.057 1.00 0.00 O ATOM 549 CB SER A 38 -10.736 -0.110 7.840 1.00 0.00 C ATOM 550 OG SER A 38 -11.519 -0.995 8.616 1.00 0.00 O ATOM 0 H SER A 38 -8.723 0.749 6.972 1.00 0.00 H new ATOM 0 HA SER A 38 -9.894 -1.866 6.930 1.00 0.00 H new ATOM 0 HB2 SER A 38 -9.986 0.360 8.476 1.00 0.00 H new ATOM 0 HB3 SER A 38 -11.370 0.687 7.453 1.00 0.00 H new ATOM 0 HG SER A 38 -11.942 -0.501 9.349 1.00 0.00 H new ATOM 556 N ILE A 39 -10.855 0.263 4.599 1.00 0.00 N ATOM 557 CA ILE A 39 -11.609 0.389 3.351 1.00 0.00 C ATOM 558 C ILE A 39 -11.074 -0.587 2.298 1.00 0.00 C ATOM 559 O ILE A 39 -11.809 -1.437 1.796 1.00 0.00 O ATOM 560 CB ILE A 39 -11.649 1.854 2.851 1.00 0.00 C ATOM 561 CG1 ILE A 39 -12.309 2.724 3.940 1.00 0.00 C ATOM 562 CG2 ILE A 39 -12.408 1.967 1.515 1.00 0.00 C ATOM 563 CD1 ILE A 39 -12.743 4.120 3.511 1.00 0.00 C ATOM 0 H ILE A 39 -10.312 1.096 4.828 1.00 0.00 H new ATOM 0 HA ILE A 39 -12.645 0.113 3.546 1.00 0.00 H new ATOM 0 HB ILE A 39 -10.633 2.204 2.667 1.00 0.00 H new ATOM 0 HG12 ILE A 39 -13.183 2.194 4.319 1.00 0.00 H new ATOM 0 HG13 ILE A 39 -11.610 2.822 4.771 1.00 0.00 H new ATOM 0 HG21 ILE A 39 -12.419 3.007 1.190 1.00 0.00 H new ATOM 0 HG22 ILE A 39 -11.911 1.356 0.761 1.00 0.00 H new ATOM 0 HG23 ILE A 39 -13.432 1.617 1.648 1.00 0.00 H new ATOM 0 HD11 ILE A 39 -13.193 4.638 4.358 1.00 0.00 H new ATOM 0 HD12 ILE A 39 -11.875 4.680 3.163 1.00 0.00 H new ATOM 0 HD13 ILE A 39 -13.472 4.043 2.704 1.00 0.00 H new ATOM 575 N TYR A 40 -9.802 -0.434 1.938 1.00 0.00 N ATOM 576 CA TYR A 40 -9.143 -1.116 0.833 1.00 0.00 C ATOM 577 C TYR A 40 -8.709 -2.527 1.228 1.00 0.00 C ATOM 578 O TYR A 40 -8.450 -3.349 0.350 1.00 0.00 O ATOM 579 CB TYR A 40 -7.939 -0.271 0.394 1.00 0.00 C ATOM 580 CG TYR A 40 -8.305 0.990 -0.376 1.00 0.00 C ATOM 581 CD1 TYR A 40 -8.739 2.140 0.313 1.00 0.00 C ATOM 582 CD2 TYR A 40 -8.106 1.063 -1.767 1.00 0.00 C ATOM 583 CE1 TYR A 40 -9.017 3.339 -0.366 1.00 0.00 C ATOM 584 CE2 TYR A 40 -8.376 2.255 -2.445 1.00 0.00 C ATOM 585 CZ TYR A 40 -8.858 3.386 -1.768 1.00 0.00 C ATOM 586 OH TYR A 40 -9.135 4.500 -2.492 1.00 0.00 O ATOM 0 H TYR A 40 -9.175 0.200 2.434 1.00 0.00 H new ATOM 0 HA TYR A 40 -9.842 -1.224 0.003 1.00 0.00 H new ATOM 0 HB2 TYR A 40 -7.366 0.011 1.278 1.00 0.00 H new ATOM 0 HB3 TYR A 40 -7.286 -0.885 -0.227 1.00 0.00 H new ATOM 0 HD1 TYR A 40 -8.861 2.099 1.385 1.00 0.00 H new ATOM 0 HD2 TYR A 40 -7.746 0.201 -2.309 1.00 0.00 H new ATOM 0 HE1 TYR A 40 -9.348 4.212 0.177 1.00 0.00 H new ATOM 0 HE2 TYR A 40 -8.210 2.307 -3.511 1.00 0.00 H new ATOM 0 HH TYR A 40 -8.958 4.326 -3.440 1.00 0.00 H new ATOM 596 N GLY A 41 -8.673 -2.841 2.525 1.00 0.00 N ATOM 597 CA GLY A 41 -8.378 -4.169 3.043 1.00 0.00 C ATOM 598 C GLY A 41 -6.871 -4.378 3.169 1.00 0.00 C ATOM 599 O GLY A 41 -6.392 -5.513 3.084 1.00 0.00 O ATOM 0 H GLY A 41 -8.854 -2.157 3.260 1.00 0.00 H new ATOM 0 HA2 GLY A 41 -8.850 -4.298 4.017 1.00 0.00 H new ATOM 0 HA3 GLY A 41 -8.801 -4.925 2.381 1.00 0.00 H new ATOM 603 N ILE A 42 -6.110 -3.298 3.341 1.00 0.00 N ATOM 604 CA ILE A 42 -4.660 -3.304 3.488 1.00 0.00 C ATOM 605 C ILE A 42 -4.357 -3.411 4.992 1.00 0.00 C ATOM 606 O ILE A 42 -5.109 -2.840 5.786 1.00 0.00 O ATOM 607 CB ILE A 42 -4.081 -1.988 2.911 1.00 0.00 C ATOM 608 CG1 ILE A 42 -4.686 -1.542 1.568 1.00 0.00 C ATOM 609 CG2 ILE A 42 -2.549 -2.079 2.809 1.00 0.00 C ATOM 610 CD1 ILE A 42 -4.411 -2.447 0.372 1.00 0.00 C ATOM 0 H ILE A 42 -6.505 -2.359 3.383 1.00 0.00 H new ATOM 0 HA ILE A 42 -4.209 -4.138 2.951 1.00 0.00 H new ATOM 0 HB ILE A 42 -4.368 -1.212 3.621 1.00 0.00 H new ATOM 0 HG12 ILE A 42 -5.766 -1.455 1.691 1.00 0.00 H new ATOM 0 HG13 ILE A 42 -4.310 -0.545 1.337 1.00 0.00 H new ATOM 0 HG21 ILE A 42 -2.155 -1.148 2.402 1.00 0.00 H new ATOM 0 HG22 ILE A 42 -2.128 -2.249 3.800 1.00 0.00 H new ATOM 0 HG23 ILE A 42 -2.277 -2.905 2.153 1.00 0.00 H new ATOM 0 HD11 ILE A 42 -4.887 -2.031 -0.516 1.00 0.00 H new ATOM 0 HD12 ILE A 42 -3.336 -2.517 0.208 1.00 0.00 H new ATOM 0 HD13 ILE A 42 -4.814 -3.441 0.568 1.00 0.00 H new ATOM 622 N PRO A 43 -3.306 -4.118 5.436 1.00 0.00 N ATOM 623 CA PRO A 43 -2.835 -4.014 6.817 1.00 0.00 C ATOM 624 C PRO A 43 -2.431 -2.576 7.142 1.00 0.00 C ATOM 625 O PRO A 43 -1.824 -1.925 6.296 1.00 0.00 O ATOM 626 CB PRO A 43 -1.618 -4.934 6.922 1.00 0.00 C ATOM 627 CG PRO A 43 -1.682 -5.818 5.681 1.00 0.00 C ATOM 628 CD PRO A 43 -2.459 -5.004 4.657 1.00 0.00 C ATOM 0 HA PRO A 43 -3.618 -4.298 7.520 1.00 0.00 H new ATOM 0 HB2 PRO A 43 -0.691 -4.361 6.951 1.00 0.00 H new ATOM 0 HB3 PRO A 43 -1.652 -5.531 7.834 1.00 0.00 H new ATOM 0 HG2 PRO A 43 -0.683 -6.060 5.317 1.00 0.00 H new ATOM 0 HG3 PRO A 43 -2.181 -6.763 5.895 1.00 0.00 H new ATOM 0 HD2 PRO A 43 -1.787 -4.439 4.012 1.00 0.00 H new ATOM 0 HD3 PRO A 43 -3.054 -5.649 4.011 1.00 0.00 H new ATOM 636 N HIS A 44 -2.686 -2.109 8.365 1.00 0.00 N ATOM 637 CA HIS A 44 -2.322 -0.769 8.815 1.00 0.00 C ATOM 638 C HIS A 44 -0.815 -0.595 8.703 1.00 0.00 C ATOM 639 O HIS A 44 -0.341 0.319 8.041 1.00 0.00 O ATOM 640 CB HIS A 44 -2.782 -0.572 10.265 1.00 0.00 C ATOM 641 CG HIS A 44 -2.678 0.846 10.764 1.00 0.00 C ATOM 642 ND1 HIS A 44 -3.749 1.653 11.071 1.00 0.00 N ATOM 643 CD2 HIS A 44 -1.531 1.546 11.038 1.00 0.00 C ATOM 644 CE1 HIS A 44 -3.257 2.821 11.515 1.00 0.00 C ATOM 645 NE2 HIS A 44 -1.913 2.804 11.516 1.00 0.00 N ATOM 0 H HIS A 44 -3.159 -2.662 9.080 1.00 0.00 H new ATOM 0 HA HIS A 44 -2.811 -0.021 8.191 1.00 0.00 H new ATOM 0 HB2 HIS A 44 -3.818 -0.900 10.352 1.00 0.00 H new ATOM 0 HB3 HIS A 44 -2.188 -1.217 10.913 1.00 0.00 H new ATOM 0 HD1 HIS A 44 -4.735 1.409 10.978 1.00 0.00 H new ATOM 0 HD2 HIS A 44 -0.519 1.191 10.909 1.00 0.00 H new ATOM 0 HE1 HIS A 44 -3.860 3.660 11.829 1.00 0.00 H new ATOM 653 N SER A 45 -0.077 -1.508 9.330 1.00 0.00 N ATOM 654 CA SER A 45 1.372 -1.512 9.417 1.00 0.00 C ATOM 655 C SER A 45 1.994 -1.505 8.018 1.00 0.00 C ATOM 656 O SER A 45 2.974 -0.806 7.767 1.00 0.00 O ATOM 657 CB SER A 45 1.796 -2.754 10.218 1.00 0.00 C ATOM 658 OG SER A 45 0.862 -3.034 11.255 1.00 0.00 O ATOM 0 H SER A 45 -0.499 -2.301 9.813 1.00 0.00 H new ATOM 0 HA SER A 45 1.726 -0.615 9.924 1.00 0.00 H new ATOM 0 HB2 SER A 45 1.873 -3.613 9.551 1.00 0.00 H new ATOM 0 HB3 SER A 45 2.785 -2.594 10.647 1.00 0.00 H new ATOM 0 HG SER A 45 1.151 -3.829 11.750 1.00 0.00 H new ATOM 664 N THR A 46 1.416 -2.269 7.086 1.00 0.00 N ATOM 665 CA THR A 46 1.861 -2.267 5.706 1.00 0.00 C ATOM 666 C THR A 46 1.535 -0.937 5.044 1.00 0.00 C ATOM 667 O THR A 46 2.447 -0.298 4.531 1.00 0.00 O ATOM 668 CB THR A 46 1.266 -3.482 4.987 1.00 0.00 C ATOM 669 OG1 THR A 46 1.662 -4.639 5.700 1.00 0.00 O ATOM 670 CG2 THR A 46 1.712 -3.621 3.531 1.00 0.00 C ATOM 0 H THR A 46 0.635 -2.897 7.273 1.00 0.00 H new ATOM 0 HA THR A 46 2.945 -2.362 5.650 1.00 0.00 H new ATOM 0 HB THR A 46 0.184 -3.352 4.964 1.00 0.00 H new ATOM 0 HG1 THR A 46 1.432 -5.438 5.181 1.00 0.00 H new ATOM 0 HG21 THR A 46 1.249 -4.504 3.091 1.00 0.00 H new ATOM 0 HG22 THR A 46 1.409 -2.736 2.972 1.00 0.00 H new ATOM 0 HG23 THR A 46 2.797 -3.722 3.491 1.00 0.00 H new ATOM 678 N LEU A 47 0.270 -0.510 5.050 1.00 0.00 N ATOM 679 CA LEU A 47 -0.167 0.725 4.424 1.00 0.00 C ATOM 680 C LEU A 47 0.716 1.877 4.867 1.00 0.00 C ATOM 681 O LEU A 47 1.180 2.627 4.019 1.00 0.00 O ATOM 682 CB LEU A 47 -1.628 1.026 4.785 1.00 0.00 C ATOM 683 CG LEU A 47 -2.159 2.265 4.041 1.00 0.00 C ATOM 684 CD1 LEU A 47 -2.389 1.963 2.567 1.00 0.00 C ATOM 685 CD2 LEU A 47 -3.527 2.642 4.591 1.00 0.00 C ATOM 0 H LEU A 47 -0.486 -1.026 5.499 1.00 0.00 H new ATOM 0 HA LEU A 47 -0.089 0.607 3.343 1.00 0.00 H new ATOM 0 HB2 LEU A 47 -2.248 0.163 4.541 1.00 0.00 H new ATOM 0 HB3 LEU A 47 -1.711 1.185 5.860 1.00 0.00 H new ATOM 0 HG LEU A 47 -1.421 3.056 4.171 1.00 0.00 H new ATOM 0 HD11 LEU A 47 -2.764 2.856 2.067 1.00 0.00 H new ATOM 0 HD12 LEU A 47 -1.449 1.657 2.107 1.00 0.00 H new ATOM 0 HD13 LEU A 47 -3.119 1.159 2.470 1.00 0.00 H new ATOM 0 HD21 LEU A 47 -3.902 3.519 4.064 1.00 0.00 H new ATOM 0 HD22 LEU A 47 -4.218 1.811 4.450 1.00 0.00 H new ATOM 0 HD23 LEU A 47 -3.442 2.866 5.654 1.00 0.00 H new ATOM 697 N GLU A 48 0.956 2.001 6.173 1.00 0.00 N ATOM 698 CA GLU A 48 1.710 3.077 6.759 1.00 0.00 C ATOM 699 C GLU A 48 3.070 3.184 6.053 1.00 0.00 C ATOM 700 O GLU A 48 3.316 4.175 5.363 1.00 0.00 O ATOM 701 CB GLU A 48 1.819 2.870 8.279 1.00 0.00 C ATOM 702 CG GLU A 48 2.106 4.240 8.896 1.00 0.00 C ATOM 703 CD GLU A 48 2.639 4.244 10.329 1.00 0.00 C ATOM 704 OE1 GLU A 48 2.929 3.177 10.906 1.00 0.00 O ATOM 705 OE2 GLU A 48 2.816 5.364 10.863 1.00 0.00 O ATOM 0 H GLU A 48 0.615 1.329 6.861 1.00 0.00 H new ATOM 0 HA GLU A 48 1.203 4.031 6.616 1.00 0.00 H new ATOM 0 HB2 GLU A 48 0.895 2.453 8.679 1.00 0.00 H new ATOM 0 HB3 GLU A 48 2.616 2.165 8.516 1.00 0.00 H new ATOM 0 HG2 GLU A 48 2.828 4.755 8.262 1.00 0.00 H new ATOM 0 HG3 GLU A 48 1.186 4.824 8.872 1.00 0.00 H new ATOM 712 N TYR A 49 3.904 2.145 6.151 1.00 0.00 N ATOM 713 CA TYR A 49 5.178 2.009 5.448 1.00 0.00 C ATOM 714 C TYR A 49 5.034 2.351 3.971 1.00 0.00 C ATOM 715 O TYR A 49 5.768 3.181 3.446 1.00 0.00 O ATOM 716 CB TYR A 49 5.668 0.557 5.593 1.00 0.00 C ATOM 717 CG TYR A 49 6.761 0.131 4.633 1.00 0.00 C ATOM 718 CD1 TYR A 49 8.108 0.415 4.911 1.00 0.00 C ATOM 719 CD2 TYR A 49 6.414 -0.527 3.440 1.00 0.00 C ATOM 720 CE1 TYR A 49 9.107 0.031 4.001 1.00 0.00 C ATOM 721 CE2 TYR A 49 7.410 -0.932 2.530 1.00 0.00 C ATOM 722 CZ TYR A 49 8.765 -0.648 2.813 1.00 0.00 C ATOM 723 OH TYR A 49 9.729 -0.935 1.896 1.00 0.00 O ATOM 0 H TYR A 49 3.699 1.344 6.748 1.00 0.00 H new ATOM 0 HA TYR A 49 5.896 2.702 5.885 1.00 0.00 H new ATOM 0 HB2 TYR A 49 6.030 0.415 6.612 1.00 0.00 H new ATOM 0 HB3 TYR A 49 4.815 -0.109 5.462 1.00 0.00 H new ATOM 0 HD1 TYR A 49 8.375 0.928 5.823 1.00 0.00 H new ATOM 0 HD2 TYR A 49 5.375 -0.724 3.219 1.00 0.00 H new ATOM 0 HE1 TYR A 49 10.142 0.257 4.212 1.00 0.00 H new ATOM 0 HE2 TYR A 49 7.140 -1.455 1.624 1.00 0.00 H new ATOM 0 HH TYR A 49 9.844 -0.172 1.292 1.00 0.00 H new ATOM 733 N LYS A 50 4.102 1.699 3.281 1.00 0.00 N ATOM 734 CA LYS A 50 3.974 1.772 1.837 1.00 0.00 C ATOM 735 C LYS A 50 3.639 3.206 1.377 1.00 0.00 C ATOM 736 O LYS A 50 4.060 3.588 0.281 1.00 0.00 O ATOM 737 CB LYS A 50 2.895 0.771 1.430 1.00 0.00 C ATOM 738 CG LYS A 50 3.196 -0.721 1.547 1.00 0.00 C ATOM 739 CD LYS A 50 4.248 -1.285 0.591 1.00 0.00 C ATOM 740 CE LYS A 50 3.986 -2.792 0.516 1.00 0.00 C ATOM 741 NZ LYS A 50 4.745 -3.473 -0.545 1.00 0.00 N ATOM 0 H LYS A 50 3.406 1.097 3.721 1.00 0.00 H new ATOM 0 HA LYS A 50 4.917 1.520 1.352 1.00 0.00 H new ATOM 0 HB2 LYS A 50 2.009 0.977 2.031 1.00 0.00 H new ATOM 0 HB3 LYS A 50 2.630 0.974 0.392 1.00 0.00 H new ATOM 0 HG2 LYS A 50 3.520 -0.924 2.568 1.00 0.00 H new ATOM 0 HG3 LYS A 50 2.267 -1.269 1.392 1.00 0.00 H new ATOM 0 HD2 LYS A 50 4.166 -0.825 -0.394 1.00 0.00 H new ATOM 0 HD3 LYS A 50 5.255 -1.082 0.955 1.00 0.00 H new ATOM 0 HE2 LYS A 50 4.236 -3.243 1.476 1.00 0.00 H new ATOM 0 HE3 LYS A 50 2.921 -2.959 0.353 1.00 0.00 H new ATOM 0 HZ1 LYS A 50 4.519 -4.488 -0.537 1.00 0.00 H new ATOM 0 HZ2 LYS A 50 4.490 -3.069 -1.469 1.00 0.00 H new ATOM 0 HZ3 LYS A 50 5.764 -3.344 -0.380 1.00 0.00 H new ATOM 755 N VAL A 51 2.926 3.997 2.188 1.00 0.00 N ATOM 756 CA VAL A 51 2.724 5.435 2.003 1.00 0.00 C ATOM 757 C VAL A 51 4.062 6.170 2.159 1.00 0.00 C ATOM 758 O VAL A 51 4.438 6.906 1.252 1.00 0.00 O ATOM 759 CB VAL A 51 1.678 5.964 3.013 1.00 0.00 C ATOM 760 CG1 VAL A 51 1.537 7.487 3.039 1.00 0.00 C ATOM 761 CG2 VAL A 51 0.256 5.444 2.809 1.00 0.00 C ATOM 0 H VAL A 51 2.458 3.638 3.020 1.00 0.00 H new ATOM 0 HA VAL A 51 2.343 5.619 0.998 1.00 0.00 H new ATOM 0 HB VAL A 51 2.098 5.585 3.945 1.00 0.00 H new ATOM 0 HG11 VAL A 51 0.783 7.770 3.774 1.00 0.00 H new ATOM 0 HG12 VAL A 51 2.493 7.936 3.308 1.00 0.00 H new ATOM 0 HG13 VAL A 51 1.234 7.841 2.054 1.00 0.00 H new ATOM 0 HG21 VAL A 51 -0.400 5.873 3.566 1.00 0.00 H new ATOM 0 HG22 VAL A 51 -0.097 5.730 1.818 1.00 0.00 H new ATOM 0 HG23 VAL A 51 0.250 4.358 2.897 1.00 0.00 H new ATOM 771 N LYS A 52 4.761 6.005 3.292 1.00 0.00 N ATOM 772 CA LYS A 52 6.052 6.653 3.606 1.00 0.00 C ATOM 773 C LYS A 52 7.049 6.474 2.491 1.00 0.00 C ATOM 774 O LYS A 52 7.674 7.420 2.029 1.00 0.00 O ATOM 775 CB LYS A 52 6.583 6.085 4.939 1.00 0.00 C ATOM 776 CG LYS A 52 5.944 6.855 6.089 1.00 0.00 C ATOM 777 CD LYS A 52 5.212 5.971 7.092 1.00 0.00 C ATOM 778 CE LYS A 52 5.040 6.626 8.466 1.00 0.00 C ATOM 779 NZ LYS A 52 6.159 6.342 9.381 1.00 0.00 N ATOM 0 H LYS A 52 4.435 5.397 4.043 1.00 0.00 H new ATOM 0 HA LYS A 52 5.898 7.727 3.709 1.00 0.00 H new ATOM 0 HB2 LYS A 52 6.347 5.024 5.018 1.00 0.00 H new ATOM 0 HB3 LYS A 52 7.668 6.174 4.982 1.00 0.00 H new ATOM 0 HG2 LYS A 52 6.718 7.417 6.612 1.00 0.00 H new ATOM 0 HG3 LYS A 52 5.243 7.583 5.681 1.00 0.00 H new ATOM 0 HD2 LYS A 52 4.230 5.717 6.693 1.00 0.00 H new ATOM 0 HD3 LYS A 52 5.760 5.036 7.209 1.00 0.00 H new ATOM 0 HE2 LYS A 52 4.946 7.705 8.339 1.00 0.00 H new ATOM 0 HE3 LYS A 52 4.111 6.275 8.916 1.00 0.00 H new ATOM 0 HZ1 LYS A 52 5.988 6.810 10.294 1.00 0.00 H new ATOM 0 HZ2 LYS A 52 6.236 5.315 9.527 1.00 0.00 H new ATOM 0 HZ3 LYS A 52 7.044 6.700 8.969 1.00 0.00 H new ATOM 793 N GLU A 53 7.092 5.252 2.020 1.00 0.00 N ATOM 794 CA GLU A 53 7.827 4.826 0.876 1.00 0.00 C ATOM 795 C GLU A 53 7.476 5.683 -0.334 1.00 0.00 C ATOM 796 O GLU A 53 8.335 6.390 -0.878 1.00 0.00 O ATOM 797 CB GLU A 53 7.611 3.330 0.745 1.00 0.00 C ATOM 798 CG GLU A 53 8.546 2.520 1.655 1.00 0.00 C ATOM 799 CD GLU A 53 10.053 2.523 1.321 1.00 0.00 C ATOM 800 OE1 GLU A 53 10.693 3.601 1.325 1.00 0.00 O ATOM 801 OE2 GLU A 53 10.591 1.410 1.089 1.00 0.00 O ATOM 0 H GLU A 53 6.579 4.488 2.460 1.00 0.00 H new ATOM 0 HA GLU A 53 8.902 4.977 0.970 1.00 0.00 H new ATOM 0 HB2 GLU A 53 6.576 3.093 0.990 1.00 0.00 H new ATOM 0 HB3 GLU A 53 7.770 3.032 -0.291 1.00 0.00 H new ATOM 0 HG2 GLU A 53 8.427 2.891 2.673 1.00 0.00 H new ATOM 0 HG3 GLU A 53 8.204 1.485 1.651 1.00 0.00 H new ATOM 808 N ARG A 54 6.216 5.650 -0.772 1.00 0.00 N ATOM 809 CA ARG A 54 5.838 6.354 -1.991 1.00 0.00 C ATOM 810 C ARG A 54 5.953 7.873 -1.867 1.00 0.00 C ATOM 811 O ARG A 54 6.120 8.540 -2.890 1.00 0.00 O ATOM 812 CB ARG A 54 4.421 5.941 -2.426 1.00 0.00 C ATOM 813 CG ARG A 54 4.411 4.554 -3.069 1.00 0.00 C ATOM 814 CD ARG A 54 4.923 4.639 -4.508 1.00 0.00 C ATOM 815 NE ARG A 54 5.310 3.320 -5.016 1.00 0.00 N ATOM 816 CZ ARG A 54 6.257 3.086 -5.928 1.00 0.00 C ATOM 817 NH1 ARG A 54 6.831 4.073 -6.607 1.00 0.00 N ATOM 818 NH2 ARG A 54 6.653 1.846 -6.156 1.00 0.00 N ATOM 0 H ARG A 54 5.455 5.153 -0.309 1.00 0.00 H new ATOM 0 HA ARG A 54 6.550 6.060 -2.762 1.00 0.00 H new ATOM 0 HB2 ARG A 54 3.758 5.946 -1.561 1.00 0.00 H new ATOM 0 HB3 ARG A 54 4.029 6.673 -3.132 1.00 0.00 H new ATOM 0 HG2 ARG A 54 5.036 3.872 -2.492 1.00 0.00 H new ATOM 0 HG3 ARG A 54 3.400 4.146 -3.058 1.00 0.00 H new ATOM 0 HD2 ARG A 54 4.149 5.064 -5.147 1.00 0.00 H new ATOM 0 HD3 ARG A 54 5.778 5.313 -4.552 1.00 0.00 H new ATOM 0 HE ARG A 54 4.814 2.512 -4.641 1.00 0.00 H new ATOM 0 HH11 ARG A 54 6.551 5.039 -6.437 1.00 0.00 H new ATOM 0 HH12 ARG A 54 7.552 3.865 -7.298 1.00 0.00 H new ATOM 0 HH21 ARG A 54 6.236 1.074 -5.637 1.00 0.00 H new ATOM 0 HH22 ARG A 54 7.376 1.661 -6.851 1.00 0.00 H new