USER MOD reduce.3.24.130724 H: found=0, std=0, add=328, rem=0, adj=16 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= -0.221 K(o=-0.9,f=-3!) USER MOD Set 1.2: A 44 HIS : no HE2:sc= -0.684 K(o=-0.9,f=-2.1) USER MOD Set 2.1: A 28 SER OG : rot 90:sc= 0.798 USER MOD Set 2.2: A 30 LYS NZ :NH3+ -156:sc= -0.512 (180deg=-1.31!) USER MOD Single : A 14 TYR OH : rot 180:sc= 0 USER MOD Single : A 15 ASN : amide:sc= 0 X(o=0,f=-0.083) USER MOD Single : A 16 SER OG : rot 180:sc= 0.0623 USER MOD Single : A 24 SER OG : rot 140:sc= 1.27 USER MOD Single : A 27 MET CE :methyl -155:sc= -1.13 (180deg=-2.18) USER MOD Single : A 31 MET CE :methyl -149:sc= 0 (180deg=-0.0041) USER MOD Single : A 32 SER OG : rot 180:sc= 0.0566 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= -0.687 USER MOD Single : A 45 SER OG : rot 180:sc= 0.0824 USER MOD Single : A 46 THR OG1 : rot -170:sc= 0 USER MOD Single : A 49 TYR OH : rot 55:sc= 1.24 USER MOD Single : A 50 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 52 LYS NZ :NH3+ -136:sc= 1.17 (180deg=-0.112) USER MOD ----------------------------------------------------------------- ATOM 183 N TYR A 14 -5.694 -7.688 -1.025 1.00 0.00 N ATOM 184 CA TYR A 14 -5.654 -6.505 -1.876 1.00 0.00 C ATOM 185 C TYR A 14 -4.785 -6.779 -3.106 1.00 0.00 C ATOM 186 O TYR A 14 -3.727 -7.398 -2.976 1.00 0.00 O ATOM 187 CB TYR A 14 -5.149 -5.290 -1.091 1.00 0.00 C ATOM 188 CG TYR A 14 -3.694 -5.347 -0.620 1.00 0.00 C ATOM 189 CD1 TYR A 14 -2.648 -5.009 -1.497 1.00 0.00 C ATOM 190 CD2 TYR A 14 -3.370 -5.727 0.698 1.00 0.00 C ATOM 191 CE1 TYR A 14 -1.305 -5.146 -1.117 1.00 0.00 C ATOM 192 CE2 TYR A 14 -2.025 -5.875 1.092 1.00 0.00 C ATOM 193 CZ TYR A 14 -0.983 -5.601 0.177 1.00 0.00 C ATOM 194 OH TYR A 14 0.323 -5.751 0.528 1.00 0.00 O ATOM 0 HA TYR A 14 -6.664 -6.276 -2.216 1.00 0.00 H new ATOM 0 HB2 TYR A 14 -5.273 -4.404 -1.714 1.00 0.00 H new ATOM 0 HB3 TYR A 14 -5.787 -5.157 -0.217 1.00 0.00 H new ATOM 0 HD1 TYR A 14 -2.884 -4.636 -2.483 1.00 0.00 H new ATOM 0 HD2 TYR A 14 -4.160 -5.906 1.413 1.00 0.00 H new ATOM 0 HE1 TYR A 14 -0.518 -4.903 -1.816 1.00 0.00 H new ATOM 0 HE2 TYR A 14 -1.790 -6.198 2.095 1.00 0.00 H new ATOM 0 HH TYR A 14 0.379 -6.071 1.453 1.00 0.00 H new ATOM 204 N ASN A 15 -5.215 -6.340 -4.290 1.00 0.00 N ATOM 205 CA ASN A 15 -4.403 -6.381 -5.512 1.00 0.00 C ATOM 206 C ASN A 15 -3.272 -5.356 -5.434 1.00 0.00 C ATOM 207 O ASN A 15 -3.387 -4.351 -4.738 1.00 0.00 O ATOM 208 CB ASN A 15 -5.260 -6.119 -6.763 1.00 0.00 C ATOM 209 CG ASN A 15 -6.289 -7.218 -6.982 1.00 0.00 C ATOM 210 OD1 ASN A 15 -5.948 -8.398 -7.009 1.00 0.00 O ATOM 211 ND2 ASN A 15 -7.556 -6.873 -7.145 1.00 0.00 N ATOM 0 H ASN A 15 -6.144 -5.942 -4.431 1.00 0.00 H new ATOM 0 HA ASN A 15 -3.977 -7.381 -5.593 1.00 0.00 H new ATOM 0 HB2 ASN A 15 -5.768 -5.160 -6.661 1.00 0.00 H new ATOM 0 HB3 ASN A 15 -4.614 -6.046 -7.638 1.00 0.00 H new ATOM 0 HD21 ASN A 15 -8.265 -7.591 -7.296 1.00 0.00 H new ATOM 0 HD22 ASN A 15 -7.824 -5.889 -7.120 1.00 0.00 H new ATOM 218 N SER A 16 -2.214 -5.552 -6.215 1.00 0.00 N ATOM 219 CA SER A 16 -1.074 -4.642 -6.325 1.00 0.00 C ATOM 220 C SER A 16 -1.486 -3.202 -6.631 1.00 0.00 C ATOM 221 O SER A 16 -0.831 -2.252 -6.201 1.00 0.00 O ATOM 222 CB SER A 16 -0.163 -5.136 -7.453 1.00 0.00 C ATOM 223 OG SER A 16 -0.895 -5.859 -8.443 1.00 0.00 O ATOM 0 H SER A 16 -2.122 -6.376 -6.809 1.00 0.00 H new ATOM 0 HA SER A 16 -0.566 -4.639 -5.361 1.00 0.00 H new ATOM 0 HB2 SER A 16 0.335 -4.285 -7.918 1.00 0.00 H new ATOM 0 HB3 SER A 16 0.617 -5.775 -7.038 1.00 0.00 H new ATOM 0 HG SER A 16 -0.284 -6.158 -9.148 1.00 0.00 H new ATOM 229 N GLU A 17 -2.547 -3.051 -7.415 1.00 0.00 N ATOM 230 CA GLU A 17 -3.062 -1.765 -7.830 1.00 0.00 C ATOM 231 C GLU A 17 -3.873 -1.173 -6.675 1.00 0.00 C ATOM 232 O GLU A 17 -3.643 -0.024 -6.330 1.00 0.00 O ATOM 233 CB GLU A 17 -3.866 -1.951 -9.125 1.00 0.00 C ATOM 234 CG GLU A 17 -2.978 -2.486 -10.271 1.00 0.00 C ATOM 235 CD GLU A 17 -1.989 -1.448 -10.818 1.00 0.00 C ATOM 236 OE1 GLU A 17 -2.427 -0.505 -11.519 1.00 0.00 O ATOM 237 OE2 GLU A 17 -0.764 -1.563 -10.580 1.00 0.00 O ATOM 0 H GLU A 17 -3.079 -3.839 -7.784 1.00 0.00 H new ATOM 0 HA GLU A 17 -2.267 -1.054 -8.056 1.00 0.00 H new ATOM 0 HB2 GLU A 17 -4.689 -2.643 -8.947 1.00 0.00 H new ATOM 0 HB3 GLU A 17 -4.308 -0.999 -9.420 1.00 0.00 H new ATOM 0 HG2 GLU A 17 -2.422 -3.353 -9.914 1.00 0.00 H new ATOM 0 HG3 GLU A 17 -3.617 -2.830 -11.084 1.00 0.00 H new ATOM 244 N ILE A 18 -4.739 -1.958 -6.013 1.00 0.00 N ATOM 245 CA ILE A 18 -5.531 -1.561 -4.835 1.00 0.00 C ATOM 246 C ILE A 18 -4.636 -0.963 -3.753 1.00 0.00 C ATOM 247 O ILE A 18 -5.048 -0.033 -3.061 1.00 0.00 O ATOM 248 CB ILE A 18 -6.295 -2.786 -4.272 1.00 0.00 C ATOM 249 CG1 ILE A 18 -7.396 -3.242 -5.252 1.00 0.00 C ATOM 250 CG2 ILE A 18 -6.858 -2.587 -2.845 1.00 0.00 C ATOM 251 CD1 ILE A 18 -8.751 -2.602 -4.963 1.00 0.00 C ATOM 0 H ILE A 18 -4.914 -2.923 -6.293 1.00 0.00 H new ATOM 0 HA ILE A 18 -6.248 -0.801 -5.146 1.00 0.00 H new ATOM 0 HB ILE A 18 -5.553 -3.578 -4.175 1.00 0.00 H new ATOM 0 HG12 ILE A 18 -7.094 -2.996 -6.270 1.00 0.00 H new ATOM 0 HG13 ILE A 18 -7.494 -4.326 -5.201 1.00 0.00 H new ATOM 0 HG21 ILE A 18 -7.377 -3.492 -2.529 1.00 0.00 H new ATOM 0 HG22 ILE A 18 -6.039 -2.379 -2.156 1.00 0.00 H new ATOM 0 HG23 ILE A 18 -7.555 -1.749 -2.843 1.00 0.00 H new ATOM 0 HD11 ILE A 18 -9.484 -2.961 -5.685 1.00 0.00 H new ATOM 0 HD12 ILE A 18 -9.072 -2.869 -3.956 1.00 0.00 H new ATOM 0 HD13 ILE A 18 -8.666 -1.518 -5.041 1.00 0.00 H new ATOM 263 N LEU A 19 -3.443 -1.525 -3.571 1.00 0.00 N ATOM 264 CA LEU A 19 -2.478 -0.999 -2.626 1.00 0.00 C ATOM 265 C LEU A 19 -2.136 0.447 -2.958 1.00 0.00 C ATOM 266 O LEU A 19 -2.120 1.296 -2.073 1.00 0.00 O ATOM 267 CB LEU A 19 -1.234 -1.889 -2.653 1.00 0.00 C ATOM 268 CG LEU A 19 -0.084 -1.334 -1.804 1.00 0.00 C ATOM 269 CD1 LEU A 19 -0.471 -1.186 -0.324 1.00 0.00 C ATOM 270 CD2 LEU A 19 1.084 -2.309 -1.920 1.00 0.00 C ATOM 0 H LEU A 19 -3.125 -2.353 -4.075 1.00 0.00 H new ATOM 0 HA LEU A 19 -2.899 -1.005 -1.621 1.00 0.00 H new ATOM 0 HB2 LEU A 19 -1.497 -2.884 -2.293 1.00 0.00 H new ATOM 0 HB3 LEU A 19 -0.897 -2.002 -3.683 1.00 0.00 H new ATOM 0 HG LEU A 19 0.175 -0.341 -2.170 1.00 0.00 H new ATOM 0 HD11 LEU A 19 0.376 -0.790 0.236 1.00 0.00 H new ATOM 0 HD12 LEU A 19 -1.316 -0.503 -0.235 1.00 0.00 H new ATOM 0 HD13 LEU A 19 -0.748 -2.160 0.079 1.00 0.00 H new ATOM 0 HD21 LEU A 19 1.923 -1.945 -1.327 1.00 0.00 H new ATOM 0 HD22 LEU A 19 0.778 -3.289 -1.553 1.00 0.00 H new ATOM 0 HD23 LEU A 19 1.387 -2.391 -2.964 1.00 0.00 H new ATOM 282 N GLU A 20 -1.838 0.701 -4.225 1.00 0.00 N ATOM 283 CA GLU A 20 -1.473 1.999 -4.741 1.00 0.00 C ATOM 284 C GLU A 20 -2.636 2.975 -4.608 1.00 0.00 C ATOM 285 O GLU A 20 -2.412 4.094 -4.161 1.00 0.00 O ATOM 286 CB GLU A 20 -0.929 1.806 -6.161 1.00 0.00 C ATOM 287 CG GLU A 20 -1.599 2.584 -7.298 1.00 0.00 C ATOM 288 CD GLU A 20 -1.228 4.066 -7.294 1.00 0.00 C ATOM 289 OE1 GLU A 20 -0.033 4.379 -7.511 1.00 0.00 O ATOM 290 OE2 GLU A 20 -2.133 4.916 -7.148 1.00 0.00 O ATOM 0 H GLU A 20 -1.846 -0.024 -4.943 1.00 0.00 H new ATOM 0 HA GLU A 20 -0.676 2.463 -4.160 1.00 0.00 H new ATOM 0 HB2 GLU A 20 0.128 2.071 -6.153 1.00 0.00 H new ATOM 0 HB3 GLU A 20 -0.990 0.744 -6.401 1.00 0.00 H new ATOM 0 HG2 GLU A 20 -1.312 2.144 -8.253 1.00 0.00 H new ATOM 0 HG3 GLU A 20 -2.681 2.484 -7.213 1.00 0.00 H new ATOM 297 N GLU A 21 -3.865 2.546 -4.901 1.00 0.00 N ATOM 298 CA GLU A 21 -5.066 3.323 -4.687 1.00 0.00 C ATOM 299 C GLU A 21 -5.124 3.817 -3.259 1.00 0.00 C ATOM 300 O GLU A 21 -5.207 5.019 -3.019 1.00 0.00 O ATOM 301 CB GLU A 21 -6.287 2.484 -4.968 1.00 0.00 C ATOM 302 CG GLU A 21 -6.451 1.836 -6.328 1.00 0.00 C ATOM 303 CD GLU A 21 -6.702 2.783 -7.493 1.00 0.00 C ATOM 304 OE1 GLU A 21 -6.225 3.941 -7.494 1.00 0.00 O ATOM 305 OE2 GLU A 21 -7.299 2.286 -8.471 1.00 0.00 O ATOM 0 H GLU A 21 -4.047 1.626 -5.303 1.00 0.00 H new ATOM 0 HA GLU A 21 -5.046 4.176 -5.365 1.00 0.00 H new ATOM 0 HB2 GLU A 21 -6.316 1.690 -4.222 1.00 0.00 H new ATOM 0 HB3 GLU A 21 -7.161 3.113 -4.798 1.00 0.00 H new ATOM 0 HG2 GLU A 21 -5.553 1.257 -6.543 1.00 0.00 H new ATOM 0 HG3 GLU A 21 -7.280 1.130 -6.274 1.00 0.00 H new ATOM 312 N ALA A 22 -5.048 2.874 -2.324 1.00 0.00 N ATOM 313 CA ALA A 22 -5.136 3.111 -0.893 1.00 0.00 C ATOM 314 C ALA A 22 -3.996 3.980 -0.374 1.00 0.00 C ATOM 315 O ALA A 22 -4.104 4.526 0.724 1.00 0.00 O ATOM 316 CB ALA A 22 -5.116 1.765 -0.188 1.00 0.00 C ATOM 0 H ALA A 22 -4.919 1.889 -2.554 1.00 0.00 H new ATOM 0 HA ALA A 22 -6.061 3.650 -0.690 1.00 0.00 H new ATOM 0 HB1 ALA A 22 -5.181 1.918 0.889 1.00 0.00 H new ATOM 0 HB2 ALA A 22 -5.964 1.167 -0.522 1.00 0.00 H new ATOM 0 HB3 ALA A 22 -4.189 1.244 -0.425 1.00 0.00 H new ATOM 322 N ILE A 23 -2.918 4.116 -1.141 1.00 0.00 N ATOM 323 CA ILE A 23 -1.841 5.042 -0.822 1.00 0.00 C ATOM 324 C ILE A 23 -2.236 6.410 -1.378 1.00 0.00 C ATOM 325 O ILE A 23 -2.294 7.380 -0.622 1.00 0.00 O ATOM 326 CB ILE A 23 -0.526 4.445 -1.354 1.00 0.00 C ATOM 327 CG1 ILE A 23 -0.119 3.299 -0.406 1.00 0.00 C ATOM 328 CG2 ILE A 23 0.635 5.450 -1.477 1.00 0.00 C ATOM 329 CD1 ILE A 23 0.790 2.299 -1.109 1.00 0.00 C ATOM 0 H ILE A 23 -2.769 3.587 -2.000 1.00 0.00 H new ATOM 0 HA ILE A 23 -1.676 5.190 0.245 1.00 0.00 H new ATOM 0 HB ILE A 23 -0.715 4.102 -2.371 1.00 0.00 H new ATOM 0 HG12 ILE A 23 0.392 3.709 0.466 1.00 0.00 H new ATOM 0 HG13 ILE A 23 -1.012 2.790 -0.042 1.00 0.00 H new ATOM 0 HG21 ILE A 23 1.519 4.940 -1.859 1.00 0.00 H new ATOM 0 HG22 ILE A 23 0.353 6.250 -2.162 1.00 0.00 H new ATOM 0 HG23 ILE A 23 0.856 5.873 -0.497 1.00 0.00 H new ATOM 0 HD11 ILE A 23 1.060 1.503 -0.415 1.00 0.00 H new ATOM 0 HD12 ILE A 23 0.268 1.872 -1.966 1.00 0.00 H new ATOM 0 HD13 ILE A 23 1.693 2.805 -1.450 1.00 0.00 H new ATOM 341 N SER A 24 -2.587 6.479 -2.660 1.00 0.00 N ATOM 342 CA SER A 24 -3.023 7.675 -3.358 1.00 0.00 C ATOM 343 C SER A 24 -4.158 8.400 -2.622 1.00 0.00 C ATOM 344 O SER A 24 -4.066 9.621 -2.489 1.00 0.00 O ATOM 345 CB SER A 24 -3.391 7.284 -4.800 1.00 0.00 C ATOM 346 OG SER A 24 -2.206 6.922 -5.488 1.00 0.00 O ATOM 0 H SER A 24 -2.573 5.659 -3.266 1.00 0.00 H new ATOM 0 HA SER A 24 -2.210 8.401 -3.386 1.00 0.00 H new ATOM 0 HB2 SER A 24 -4.096 6.453 -4.798 1.00 0.00 H new ATOM 0 HB3 SER A 24 -3.881 8.117 -5.304 1.00 0.00 H new ATOM 0 HG SER A 24 -2.384 6.146 -6.059 1.00 0.00 H new ATOM 352 N VAL A 25 -5.173 7.708 -2.082 1.00 0.00 N ATOM 353 CA VAL A 25 -6.230 8.335 -1.289 1.00 0.00 C ATOM 354 C VAL A 25 -5.641 9.054 -0.080 1.00 0.00 C ATOM 355 O VAL A 25 -5.889 10.238 0.102 1.00 0.00 O ATOM 356 CB VAL A 25 -7.346 7.341 -0.874 1.00 0.00 C ATOM 357 CG1 VAL A 25 -8.508 7.407 -1.864 1.00 0.00 C ATOM 358 CG2 VAL A 25 -6.910 5.918 -0.624 1.00 0.00 C ATOM 0 H VAL A 25 -5.280 6.699 -2.185 1.00 0.00 H new ATOM 0 HA VAL A 25 -6.711 9.074 -1.929 1.00 0.00 H new ATOM 0 HB VAL A 25 -7.671 7.681 0.109 1.00 0.00 H new ATOM 0 HG11 VAL A 25 -9.284 6.704 -1.561 1.00 0.00 H new ATOM 0 HG12 VAL A 25 -8.918 8.417 -1.877 1.00 0.00 H new ATOM 0 HG13 VAL A 25 -8.152 7.147 -2.861 1.00 0.00 H new ATOM 0 HG21 VAL A 25 -7.774 5.317 -0.341 1.00 0.00 H new ATOM 0 HG22 VAL A 25 -6.465 5.509 -1.531 1.00 0.00 H new ATOM 0 HG23 VAL A 25 -6.175 5.899 0.181 1.00 0.00 H new ATOM 368 N VAL A 26 -4.880 8.354 0.748 1.00 0.00 N ATOM 369 CA VAL A 26 -4.273 8.857 1.974 1.00 0.00 C ATOM 370 C VAL A 26 -3.352 10.041 1.671 1.00 0.00 C ATOM 371 O VAL A 26 -3.491 11.079 2.317 1.00 0.00 O ATOM 372 CB VAL A 26 -3.573 7.705 2.725 1.00 0.00 C ATOM 373 CG1 VAL A 26 -2.879 8.185 4.007 1.00 0.00 C ATOM 374 CG2 VAL A 26 -4.597 6.630 3.122 1.00 0.00 C ATOM 0 H VAL A 26 -4.658 7.373 0.576 1.00 0.00 H new ATOM 0 HA VAL A 26 -5.045 9.241 2.641 1.00 0.00 H new ATOM 0 HB VAL A 26 -2.824 7.301 2.044 1.00 0.00 H new ATOM 0 HG11 VAL A 26 -2.401 7.339 4.501 1.00 0.00 H new ATOM 0 HG12 VAL A 26 -2.126 8.931 3.755 1.00 0.00 H new ATOM 0 HG13 VAL A 26 -3.617 8.626 4.677 1.00 0.00 H new ATOM 0 HG21 VAL A 26 -4.090 5.823 3.651 1.00 0.00 H new ATOM 0 HG22 VAL A 26 -5.354 7.070 3.771 1.00 0.00 H new ATOM 0 HG23 VAL A 26 -5.074 6.233 2.226 1.00 0.00 H new ATOM 384 N MET A 27 -2.479 9.937 0.667 1.00 0.00 N ATOM 385 CA MET A 27 -1.600 11.024 0.240 1.00 0.00 C ATOM 386 C MET A 27 -2.421 12.251 -0.149 1.00 0.00 C ATOM 387 O MET A 27 -2.182 13.359 0.325 1.00 0.00 O ATOM 388 CB MET A 27 -0.765 10.577 -0.961 1.00 0.00 C ATOM 389 CG MET A 27 0.266 9.530 -0.567 1.00 0.00 C ATOM 390 SD MET A 27 1.258 9.018 -1.979 1.00 0.00 S ATOM 391 CE MET A 27 2.822 8.847 -1.112 1.00 0.00 C ATOM 0 H MET A 27 -2.362 9.083 0.121 1.00 0.00 H new ATOM 0 HA MET A 27 -0.942 11.282 1.070 1.00 0.00 H new ATOM 0 HB2 MET A 27 -1.421 10.171 -1.730 1.00 0.00 H new ATOM 0 HB3 MET A 27 -0.260 11.440 -1.396 1.00 0.00 H new ATOM 0 HG2 MET A 27 0.917 9.933 0.209 1.00 0.00 H new ATOM 0 HG3 MET A 27 -0.239 8.663 -0.142 1.00 0.00 H new ATOM 0 HE1 MET A 27 3.644 8.972 -1.817 1.00 0.00 H new ATOM 0 HE2 MET A 27 2.892 9.607 -0.334 1.00 0.00 H new ATOM 0 HE3 MET A 27 2.880 7.857 -0.659 1.00 0.00 H new ATOM 401 N SER A 28 -3.434 12.039 -0.985 1.00 0.00 N ATOM 402 CA SER A 28 -4.407 13.036 -1.400 1.00 0.00 C ATOM 403 C SER A 28 -5.349 13.469 -0.266 1.00 0.00 C ATOM 404 O SER A 28 -6.258 14.262 -0.511 1.00 0.00 O ATOM 405 CB SER A 28 -5.235 12.419 -2.519 1.00 0.00 C ATOM 406 OG SER A 28 -4.478 12.114 -3.677 1.00 0.00 O ATOM 0 H SER A 28 -3.603 11.126 -1.408 1.00 0.00 H new ATOM 0 HA SER A 28 -3.869 13.929 -1.718 1.00 0.00 H new ATOM 0 HB2 SER A 28 -5.706 11.507 -2.152 1.00 0.00 H new ATOM 0 HB3 SER A 28 -6.037 13.106 -2.789 1.00 0.00 H new ATOM 0 HG SER A 28 -4.127 11.202 -3.607 1.00 0.00 H new ATOM 412 N GLY A 29 -5.200 12.948 0.954 1.00 0.00 N ATOM 413 CA GLY A 29 -6.027 13.285 2.098 1.00 0.00 C ATOM 414 C GLY A 29 -7.498 12.919 1.929 1.00 0.00 C ATOM 415 O GLY A 29 -8.351 13.541 2.573 1.00 0.00 O ATOM 0 H GLY A 29 -4.478 12.261 1.172 1.00 0.00 H new ATOM 0 HA2 GLY A 29 -5.635 12.776 2.979 1.00 0.00 H new ATOM 0 HA3 GLY A 29 -5.949 14.356 2.287 1.00 0.00 H new ATOM 419 N LYS A 30 -7.839 11.919 1.105 1.00 0.00 N ATOM 420 CA LYS A 30 -9.217 11.433 1.061 1.00 0.00 C ATOM 421 C LYS A 30 -9.574 10.772 2.397 1.00 0.00 C ATOM 422 O LYS A 30 -10.752 10.728 2.751 1.00 0.00 O ATOM 423 CB LYS A 30 -9.444 10.470 -0.114 1.00 0.00 C ATOM 424 CG LYS A 30 -9.607 11.158 -1.487 1.00 0.00 C ATOM 425 CD LYS A 30 -8.316 11.561 -2.200 1.00 0.00 C ATOM 426 CE LYS A 30 -8.258 10.965 -3.633 1.00 0.00 C ATOM 427 NZ LYS A 30 -7.356 11.660 -4.588 1.00 0.00 N ATOM 0 H LYS A 30 -7.194 11.443 0.475 1.00 0.00 H new ATOM 0 HA LYS A 30 -9.877 12.285 0.900 1.00 0.00 H new ATOM 0 HB2 LYS A 30 -8.604 9.778 -0.167 1.00 0.00 H new ATOM 0 HB3 LYS A 30 -10.335 9.875 0.088 1.00 0.00 H new ATOM 0 HG2 LYS A 30 -10.164 10.488 -2.141 1.00 0.00 H new ATOM 0 HG3 LYS A 30 -10.216 12.052 -1.352 1.00 0.00 H new ATOM 0 HD2 LYS A 30 -8.250 12.648 -2.252 1.00 0.00 H new ATOM 0 HD3 LYS A 30 -7.457 11.217 -1.625 1.00 0.00 H new ATOM 0 HE2 LYS A 30 -7.945 9.923 -3.560 1.00 0.00 H new ATOM 0 HE3 LYS A 30 -9.266 10.967 -4.048 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 -7.672 11.475 -5.561 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 -7.379 12.684 -4.405 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 -6.385 11.308 -4.467 1.00 0.00 H new ATOM 441 N MET A 31 -8.587 10.261 3.137 1.00 0.00 N ATOM 442 CA MET A 31 -8.744 9.683 4.464 1.00 0.00 C ATOM 443 C MET A 31 -7.374 9.511 5.127 1.00 0.00 C ATOM 444 O MET A 31 -6.359 9.823 4.509 1.00 0.00 O ATOM 445 CB MET A 31 -9.442 8.326 4.356 1.00 0.00 C ATOM 446 CG MET A 31 -8.713 7.299 3.513 1.00 0.00 C ATOM 447 SD MET A 31 -9.802 5.961 2.992 1.00 0.00 S ATOM 448 CE MET A 31 -10.607 6.718 1.586 1.00 0.00 C ATOM 0 H MET A 31 -7.621 10.240 2.811 1.00 0.00 H new ATOM 0 HA MET A 31 -9.351 10.352 5.074 1.00 0.00 H new ATOM 0 HB2 MET A 31 -9.576 7.922 5.359 1.00 0.00 H new ATOM 0 HB3 MET A 31 -10.437 8.478 3.938 1.00 0.00 H new ATOM 0 HG2 MET A 31 -8.290 7.785 2.634 1.00 0.00 H new ATOM 0 HG3 MET A 31 -7.879 6.888 4.082 1.00 0.00 H new ATOM 0 HE1 MET A 31 -11.618 6.322 1.489 1.00 0.00 H new ATOM 0 HE2 MET A 31 -10.652 7.797 1.730 1.00 0.00 H new ATOM 0 HE3 MET A 31 -10.042 6.496 0.680 1.00 0.00 H new ATOM 458 N SER A 32 -7.353 8.983 6.354 1.00 0.00 N ATOM 459 CA SER A 32 -6.140 8.624 7.088 1.00 0.00 C ATOM 460 C SER A 32 -5.657 7.222 6.694 1.00 0.00 C ATOM 461 O SER A 32 -6.433 6.465 6.102 1.00 0.00 O ATOM 462 CB SER A 32 -6.420 8.646 8.603 1.00 0.00 C ATOM 463 OG SER A 32 -7.673 9.224 8.943 1.00 0.00 O ATOM 0 H SER A 32 -8.206 8.788 6.878 1.00 0.00 H new ATOM 0 HA SER A 32 -5.367 9.350 6.839 1.00 0.00 H new ATOM 0 HB2 SER A 32 -6.385 7.626 8.985 1.00 0.00 H new ATOM 0 HB3 SER A 32 -5.626 9.201 9.102 1.00 0.00 H new ATOM 0 HG SER A 32 -7.789 9.205 9.916 1.00 0.00 H new ATOM 469 N VAL A 33 -4.444 6.837 7.122 1.00 0.00 N ATOM 470 CA VAL A 33 -3.939 5.465 7.008 1.00 0.00 C ATOM 471 C VAL A 33 -4.973 4.496 7.584 1.00 0.00 C ATOM 472 O VAL A 33 -5.466 3.652 6.843 1.00 0.00 O ATOM 473 CB VAL A 33 -2.545 5.290 7.664 1.00 0.00 C ATOM 474 CG1 VAL A 33 -2.044 3.840 7.600 1.00 0.00 C ATOM 475 CG2 VAL A 33 -1.484 6.176 6.999 1.00 0.00 C ATOM 0 H VAL A 33 -3.782 7.478 7.561 1.00 0.00 H new ATOM 0 HA VAL A 33 -3.793 5.237 5.952 1.00 0.00 H new ATOM 0 HB VAL A 33 -2.683 5.584 8.704 1.00 0.00 H new ATOM 0 HG11 VAL A 33 -1.064 3.772 8.073 1.00 0.00 H new ATOM 0 HG12 VAL A 33 -2.745 3.189 8.123 1.00 0.00 H new ATOM 0 HG13 VAL A 33 -1.966 3.527 6.559 1.00 0.00 H new ATOM 0 HG21 VAL A 33 -0.523 6.022 7.489 1.00 0.00 H new ATOM 0 HG22 VAL A 33 -1.400 5.914 5.944 1.00 0.00 H new ATOM 0 HG23 VAL A 33 -1.775 7.223 7.090 1.00 0.00 H new ATOM 485 N SER A 34 -5.336 4.609 8.869 1.00 0.00 N ATOM 486 CA SER A 34 -6.184 3.607 9.517 1.00 0.00 C ATOM 487 C SER A 34 -7.522 3.408 8.795 1.00 0.00 C ATOM 488 O SER A 34 -8.073 2.307 8.738 1.00 0.00 O ATOM 489 CB SER A 34 -6.411 3.993 10.983 1.00 0.00 C ATOM 490 OG SER A 34 -7.071 5.241 11.081 1.00 0.00 O ATOM 0 H SER A 34 -5.056 5.380 9.475 1.00 0.00 H new ATOM 0 HA SER A 34 -5.661 2.652 9.466 1.00 0.00 H new ATOM 0 HB2 SER A 34 -7.004 3.224 11.478 1.00 0.00 H new ATOM 0 HB3 SER A 34 -5.454 4.042 11.503 1.00 0.00 H new ATOM 0 HG SER A 34 -7.207 5.466 12.025 1.00 0.00 H new ATOM 496 N LYS A 35 -8.057 4.494 8.240 1.00 0.00 N ATOM 497 CA LYS A 35 -9.305 4.501 7.505 1.00 0.00 C ATOM 498 C LYS A 35 -9.112 3.658 6.252 1.00 0.00 C ATOM 499 O LYS A 35 -9.658 2.558 6.188 1.00 0.00 O ATOM 500 CB LYS A 35 -9.717 5.953 7.287 1.00 0.00 C ATOM 501 CG LYS A 35 -11.050 6.116 6.541 1.00 0.00 C ATOM 502 CD LYS A 35 -11.833 7.288 7.128 1.00 0.00 C ATOM 503 CE LYS A 35 -12.962 7.786 6.223 1.00 0.00 C ATOM 504 NZ LYS A 35 -13.774 8.811 6.915 1.00 0.00 N ATOM 0 H LYS A 35 -7.618 5.413 8.295 1.00 0.00 H new ATOM 0 HA LYS A 35 -10.139 4.044 8.037 1.00 0.00 H new ATOM 0 HB2 LYS A 35 -9.790 6.449 8.255 1.00 0.00 H new ATOM 0 HB3 LYS A 35 -8.933 6.463 6.726 1.00 0.00 H new ATOM 0 HG2 LYS A 35 -10.865 6.286 5.480 1.00 0.00 H new ATOM 0 HG3 LYS A 35 -11.635 5.200 6.620 1.00 0.00 H new ATOM 0 HD2 LYS A 35 -12.254 6.988 8.088 1.00 0.00 H new ATOM 0 HD3 LYS A 35 -11.146 8.111 7.324 1.00 0.00 H new ATOM 0 HE2 LYS A 35 -12.543 8.204 5.307 1.00 0.00 H new ATOM 0 HE3 LYS A 35 -13.596 6.949 5.930 1.00 0.00 H new ATOM 0 HZ1 LYS A 35 -14.534 9.136 6.284 1.00 0.00 H new ATOM 0 HZ2 LYS A 35 -14.190 8.402 7.776 1.00 0.00 H new ATOM 0 HZ3 LYS A 35 -13.170 9.617 7.172 1.00 0.00 H new ATOM 518 N ALA A 36 -8.332 4.129 5.275 1.00 0.00 N ATOM 519 CA ALA A 36 -8.076 3.387 4.052 1.00 0.00 C ATOM 520 C ALA A 36 -7.588 1.959 4.275 1.00 0.00 C ATOM 521 O ALA A 36 -8.004 1.101 3.510 1.00 0.00 O ATOM 522 CB ALA A 36 -7.037 4.140 3.212 1.00 0.00 C ATOM 0 H ALA A 36 -7.864 5.034 5.316 1.00 0.00 H new ATOM 0 HA ALA A 36 -9.034 3.311 3.538 1.00 0.00 H new ATOM 0 HB1 ALA A 36 -6.842 3.587 2.293 1.00 0.00 H new ATOM 0 HB2 ALA A 36 -7.418 5.131 2.965 1.00 0.00 H new ATOM 0 HB3 ALA A 36 -6.112 4.238 3.780 1.00 0.00 H new ATOM 528 N GLN A 37 -6.785 1.664 5.299 1.00 0.00 N ATOM 529 CA GLN A 37 -6.461 0.306 5.710 1.00 0.00 C ATOM 530 C GLN A 37 -7.738 -0.534 5.729 1.00 0.00 C ATOM 531 O GLN A 37 -7.840 -1.505 4.979 1.00 0.00 O ATOM 532 CB GLN A 37 -5.695 0.360 7.050 1.00 0.00 C ATOM 533 CG GLN A 37 -5.892 -0.846 7.996 1.00 0.00 C ATOM 534 CD GLN A 37 -6.508 -0.517 9.358 1.00 0.00 C ATOM 535 OE1 GLN A 37 -6.116 0.420 10.056 1.00 0.00 O ATOM 536 NE2 GLN A 37 -7.453 -1.331 9.798 1.00 0.00 N ATOM 0 H GLN A 37 -6.336 2.378 5.873 1.00 0.00 H new ATOM 0 HA GLN A 37 -5.796 -0.189 5.003 1.00 0.00 H new ATOM 0 HB2 GLN A 37 -4.631 0.455 6.833 1.00 0.00 H new ATOM 0 HB3 GLN A 37 -5.995 1.264 7.580 1.00 0.00 H new ATOM 0 HG2 GLN A 37 -6.526 -1.578 7.497 1.00 0.00 H new ATOM 0 HG3 GLN A 37 -4.924 -1.321 8.159 1.00 0.00 H new ATOM 0 HE21 GLN A 37 -7.772 -2.104 9.215 1.00 0.00 H new ATOM 0 HE22 GLN A 37 -7.863 -1.185 10.721 1.00 0.00 H new ATOM 545 N SER A 38 -8.712 -0.152 6.555 1.00 0.00 N ATOM 546 CA SER A 38 -9.913 -0.941 6.734 1.00 0.00 C ATOM 547 C SER A 38 -10.717 -0.970 5.422 1.00 0.00 C ATOM 548 O SER A 38 -11.228 -2.023 5.038 1.00 0.00 O ATOM 549 CB SER A 38 -10.706 -0.354 7.911 1.00 0.00 C ATOM 550 OG SER A 38 -11.690 -1.252 8.391 1.00 0.00 O ATOM 0 H SER A 38 -8.685 0.704 7.109 1.00 0.00 H new ATOM 0 HA SER A 38 -9.674 -1.977 6.973 1.00 0.00 H new ATOM 0 HB2 SER A 38 -10.020 -0.102 8.720 1.00 0.00 H new ATOM 0 HB3 SER A 38 -11.184 0.574 7.598 1.00 0.00 H new ATOM 0 HG SER A 38 -12.170 -0.841 9.140 1.00 0.00 H new ATOM 556 N ILE A 39 -10.803 0.161 4.705 1.00 0.00 N ATOM 557 CA ILE A 39 -11.571 0.290 3.462 1.00 0.00 C ATOM 558 C ILE A 39 -11.017 -0.649 2.380 1.00 0.00 C ATOM 559 O ILE A 39 -11.738 -1.492 1.842 1.00 0.00 O ATOM 560 CB ILE A 39 -11.660 1.768 3.007 1.00 0.00 C ATOM 561 CG1 ILE A 39 -12.342 2.588 4.124 1.00 0.00 C ATOM 562 CG2 ILE A 39 -12.416 1.901 1.672 1.00 0.00 C ATOM 563 CD1 ILE A 39 -12.787 4.000 3.761 1.00 0.00 C ATOM 0 H ILE A 39 -10.333 1.024 4.979 1.00 0.00 H new ATOM 0 HA ILE A 39 -12.597 -0.026 3.649 1.00 0.00 H new ATOM 0 HB ILE A 39 -10.656 2.155 2.835 1.00 0.00 H new ATOM 0 HG12 ILE A 39 -13.215 2.034 4.468 1.00 0.00 H new ATOM 0 HG13 ILE A 39 -11.654 2.654 4.967 1.00 0.00 H new ATOM 0 HG21 ILE A 39 -12.460 2.951 1.382 1.00 0.00 H new ATOM 0 HG22 ILE A 39 -11.895 1.333 0.901 1.00 0.00 H new ATOM 0 HG23 ILE A 39 -13.428 1.513 1.787 1.00 0.00 H new ATOM 0 HD11 ILE A 39 -13.250 4.470 4.629 1.00 0.00 H new ATOM 0 HD12 ILE A 39 -11.922 4.586 3.450 1.00 0.00 H new ATOM 0 HD13 ILE A 39 -13.508 3.956 2.944 1.00 0.00 H new ATOM 575 N TYR A 40 -9.747 -0.472 2.033 1.00 0.00 N ATOM 576 CA TYR A 40 -9.066 -1.106 0.914 1.00 0.00 C ATOM 577 C TYR A 40 -8.573 -2.510 1.274 1.00 0.00 C ATOM 578 O TYR A 40 -8.272 -3.303 0.380 1.00 0.00 O ATOM 579 CB TYR A 40 -7.908 -0.201 0.475 1.00 0.00 C ATOM 580 CG TYR A 40 -8.329 1.066 -0.256 1.00 0.00 C ATOM 581 CD1 TYR A 40 -8.800 2.184 0.463 1.00 0.00 C ATOM 582 CD2 TYR A 40 -8.131 1.187 -1.643 1.00 0.00 C ATOM 583 CE1 TYR A 40 -9.152 3.373 -0.194 1.00 0.00 C ATOM 584 CE2 TYR A 40 -8.460 2.378 -2.301 1.00 0.00 C ATOM 585 CZ TYR A 40 -9.049 3.439 -1.595 1.00 0.00 C ATOM 586 OH TYR A 40 -9.539 4.530 -2.235 1.00 0.00 O ATOM 0 H TYR A 40 -9.132 0.153 2.555 1.00 0.00 H new ATOM 0 HA TYR A 40 -9.767 -1.231 0.088 1.00 0.00 H new ATOM 0 HB2 TYR A 40 -7.331 0.080 1.356 1.00 0.00 H new ATOM 0 HB3 TYR A 40 -7.244 -0.773 -0.172 1.00 0.00 H new ATOM 0 HD1 TYR A 40 -8.891 2.124 1.537 1.00 0.00 H new ATOM 0 HD2 TYR A 40 -7.724 0.358 -2.203 1.00 0.00 H new ATOM 0 HE1 TYR A 40 -9.498 4.227 0.369 1.00 0.00 H new ATOM 0 HE2 TYR A 40 -8.260 2.481 -3.357 1.00 0.00 H new ATOM 0 HH TYR A 40 -9.396 4.435 -3.200 1.00 0.00 H new ATOM 596 N GLY A 41 -8.540 -2.852 2.563 1.00 0.00 N ATOM 597 CA GLY A 41 -8.187 -4.177 3.052 1.00 0.00 C ATOM 598 C GLY A 41 -6.688 -4.307 3.291 1.00 0.00 C ATOM 599 O GLY A 41 -6.171 -5.422 3.382 1.00 0.00 O ATOM 0 H GLY A 41 -8.764 -2.196 3.311 1.00 0.00 H new ATOM 0 HA2 GLY A 41 -8.722 -4.377 3.980 1.00 0.00 H new ATOM 0 HA3 GLY A 41 -8.507 -4.929 2.331 1.00 0.00 H new ATOM 603 N ILE A 42 -5.976 -3.189 3.391 1.00 0.00 N ATOM 604 CA ILE A 42 -4.530 -3.170 3.456 1.00 0.00 C ATOM 605 C ILE A 42 -4.186 -3.250 4.942 1.00 0.00 C ATOM 606 O ILE A 42 -4.813 -2.544 5.734 1.00 0.00 O ATOM 607 CB ILE A 42 -3.968 -1.862 2.857 1.00 0.00 C ATOM 608 CG1 ILE A 42 -4.637 -1.396 1.558 1.00 0.00 C ATOM 609 CG2 ILE A 42 -2.446 -2.024 2.699 1.00 0.00 C ATOM 610 CD1 ILE A 42 -4.463 -2.305 0.358 1.00 0.00 C ATOM 0 H ILE A 42 -6.399 -2.261 3.429 1.00 0.00 H new ATOM 0 HA ILE A 42 -4.098 -3.993 2.887 1.00 0.00 H new ATOM 0 HB ILE A 42 -4.203 -1.058 3.554 1.00 0.00 H new ATOM 0 HG12 ILE A 42 -5.704 -1.275 1.745 1.00 0.00 H new ATOM 0 HG13 ILE A 42 -4.244 -0.412 1.303 1.00 0.00 H new ATOM 0 HG21 ILE A 42 -2.025 -1.112 2.277 1.00 0.00 H new ATOM 0 HG22 ILE A 42 -1.997 -2.214 3.674 1.00 0.00 H new ATOM 0 HG23 ILE A 42 -2.236 -2.862 2.034 1.00 0.00 H new ATOM 0 HD11 ILE A 42 -4.977 -1.875 -0.502 1.00 0.00 H new ATOM 0 HD12 ILE A 42 -3.402 -2.409 0.131 1.00 0.00 H new ATOM 0 HD13 ILE A 42 -4.884 -3.285 0.580 1.00 0.00 H new ATOM 622 N PRO A 43 -3.192 -4.052 5.355 1.00 0.00 N ATOM 623 CA PRO A 43 -2.712 -4.000 6.725 1.00 0.00 C ATOM 624 C PRO A 43 -2.230 -2.594 7.020 1.00 0.00 C ATOM 625 O PRO A 43 -1.471 -2.042 6.227 1.00 0.00 O ATOM 626 CB PRO A 43 -1.508 -4.945 6.805 1.00 0.00 C ATOM 627 CG PRO A 43 -1.541 -5.745 5.515 1.00 0.00 C ATOM 628 CD PRO A 43 -2.355 -4.913 4.538 1.00 0.00 C ATOM 0 HA PRO A 43 -3.495 -4.279 7.430 1.00 0.00 H new ATOM 0 HB2 PRO A 43 -0.576 -4.388 6.899 1.00 0.00 H new ATOM 0 HB3 PRO A 43 -1.578 -5.598 7.675 1.00 0.00 H new ATOM 0 HG2 PRO A 43 -0.534 -5.920 5.136 1.00 0.00 H new ATOM 0 HG3 PRO A 43 -1.997 -6.723 5.672 1.00 0.00 H new ATOM 0 HD2 PRO A 43 -1.706 -4.326 3.889 1.00 0.00 H new ATOM 0 HD3 PRO A 43 -2.961 -5.549 3.892 1.00 0.00 H new ATOM 636 N HIS A 44 -2.569 -2.060 8.186 1.00 0.00 N ATOM 637 CA HIS A 44 -2.060 -0.771 8.624 1.00 0.00 C ATOM 638 C HIS A 44 -0.531 -0.816 8.639 1.00 0.00 C ATOM 639 O HIS A 44 0.114 0.098 8.141 1.00 0.00 O ATOM 640 CB HIS A 44 -2.619 -0.481 10.011 1.00 0.00 C ATOM 641 CG HIS A 44 -2.437 0.925 10.494 1.00 0.00 C ATOM 642 ND1 HIS A 44 -3.457 1.761 10.874 1.00 0.00 N ATOM 643 CD2 HIS A 44 -1.250 1.544 10.771 1.00 0.00 C ATOM 644 CE1 HIS A 44 -2.890 2.873 11.373 1.00 0.00 C ATOM 645 NE2 HIS A 44 -1.550 2.783 11.344 1.00 0.00 N ATOM 0 H HIS A 44 -3.201 -2.507 8.850 1.00 0.00 H new ATOM 0 HA HIS A 44 -2.369 0.024 7.946 1.00 0.00 H new ATOM 0 HB2 HIS A 44 -3.684 -0.713 10.011 1.00 0.00 H new ATOM 0 HB3 HIS A 44 -2.146 -1.157 10.724 1.00 0.00 H new ATOM 0 HD1 HIS A 44 -4.456 1.574 10.793 1.00 0.00 H new ATOM 0 HD2 HIS A 44 -0.263 1.149 10.582 1.00 0.00 H new ATOM 0 HE1 HIS A 44 -3.438 3.725 11.747 1.00 0.00 H new ATOM 653 N SER A 45 0.036 -1.908 9.159 1.00 0.00 N ATOM 654 CA SER A 45 1.467 -2.144 9.278 1.00 0.00 C ATOM 655 C SER A 45 2.191 -2.200 7.925 1.00 0.00 C ATOM 656 O SER A 45 3.415 -2.086 7.901 1.00 0.00 O ATOM 657 CB SER A 45 1.684 -3.465 10.028 1.00 0.00 C ATOM 658 OG SER A 45 0.680 -3.682 11.012 1.00 0.00 O ATOM 0 H SER A 45 -0.519 -2.682 9.523 1.00 0.00 H new ATOM 0 HA SER A 45 1.892 -1.300 9.822 1.00 0.00 H new ATOM 0 HB2 SER A 45 1.682 -4.292 9.317 1.00 0.00 H new ATOM 0 HB3 SER A 45 2.664 -3.456 10.504 1.00 0.00 H new ATOM 0 HG SER A 45 0.848 -4.533 11.469 1.00 0.00 H new ATOM 664 N THR A 46 1.470 -2.382 6.814 1.00 0.00 N ATOM 665 CA THR A 46 2.015 -2.298 5.467 1.00 0.00 C ATOM 666 C THR A 46 1.681 -0.929 4.872 1.00 0.00 C ATOM 667 O THR A 46 2.566 -0.283 4.323 1.00 0.00 O ATOM 668 CB THR A 46 1.466 -3.473 4.639 1.00 0.00 C ATOM 669 OG1 THR A 46 1.829 -4.680 5.286 1.00 0.00 O ATOM 670 CG2 THR A 46 2.009 -3.514 3.211 1.00 0.00 C ATOM 0 H THR A 46 0.473 -2.596 6.833 1.00 0.00 H new ATOM 0 HA THR A 46 3.102 -2.382 5.469 1.00 0.00 H new ATOM 0 HB THR A 46 0.386 -3.345 4.572 1.00 0.00 H new ATOM 0 HG1 THR A 46 1.629 -5.439 4.699 1.00 0.00 H new ATOM 0 HG21 THR A 46 1.581 -4.367 2.683 1.00 0.00 H new ATOM 0 HG22 THR A 46 1.739 -2.594 2.693 1.00 0.00 H new ATOM 0 HG23 THR A 46 3.094 -3.611 3.237 1.00 0.00 H new ATOM 678 N LEU A 47 0.434 -0.471 4.972 1.00 0.00 N ATOM 679 CA LEU A 47 -0.045 0.787 4.428 1.00 0.00 C ATOM 680 C LEU A 47 0.796 1.946 4.938 1.00 0.00 C ATOM 681 O LEU A 47 1.196 2.757 4.118 1.00 0.00 O ATOM 682 CB LEU A 47 -1.524 1.002 4.784 1.00 0.00 C ATOM 683 CG LEU A 47 -2.140 2.208 4.043 1.00 0.00 C ATOM 684 CD1 LEU A 47 -2.295 1.960 2.546 1.00 0.00 C ATOM 685 CD2 LEU A 47 -3.565 2.454 4.527 1.00 0.00 C ATOM 0 H LEU A 47 -0.297 -0.993 5.456 1.00 0.00 H new ATOM 0 HA LEU A 47 0.047 0.746 3.343 1.00 0.00 H new ATOM 0 HB2 LEU A 47 -2.088 0.102 4.539 1.00 0.00 H new ATOM 0 HB3 LEU A 47 -1.617 1.154 5.859 1.00 0.00 H new ATOM 0 HG LEU A 47 -1.463 3.040 4.239 1.00 0.00 H new ATOM 0 HD11 LEU A 47 -2.733 2.840 2.075 1.00 0.00 H new ATOM 0 HD12 LEU A 47 -1.317 1.762 2.107 1.00 0.00 H new ATOM 0 HD13 LEU A 47 -2.946 1.101 2.385 1.00 0.00 H new ATOM 0 HD21 LEU A 47 -3.987 3.307 3.996 1.00 0.00 H new ATOM 0 HD22 LEU A 47 -4.172 1.570 4.334 1.00 0.00 H new ATOM 0 HD23 LEU A 47 -3.555 2.661 5.597 1.00 0.00 H new ATOM 697 N GLU A 48 1.082 2.012 6.245 1.00 0.00 N ATOM 698 CA GLU A 48 1.955 3.029 6.821 1.00 0.00 C ATOM 699 C GLU A 48 3.250 3.064 6.014 1.00 0.00 C ATOM 700 O GLU A 48 3.485 4.038 5.305 1.00 0.00 O ATOM 701 CB GLU A 48 2.272 2.760 8.303 1.00 0.00 C ATOM 702 CG GLU A 48 1.363 3.512 9.263 1.00 0.00 C ATOM 703 CD GLU A 48 1.974 3.582 10.655 1.00 0.00 C ATOM 704 OE1 GLU A 48 1.959 2.578 11.401 1.00 0.00 O ATOM 705 OE2 GLU A 48 2.475 4.667 11.027 1.00 0.00 O ATOM 0 H GLU A 48 0.710 1.356 6.931 1.00 0.00 H new ATOM 0 HA GLU A 48 1.440 3.988 6.777 1.00 0.00 H new ATOM 0 HB2 GLU A 48 2.187 1.691 8.496 1.00 0.00 H new ATOM 0 HB3 GLU A 48 3.307 3.038 8.502 1.00 0.00 H new ATOM 0 HG2 GLU A 48 1.188 4.520 8.888 1.00 0.00 H new ATOM 0 HG3 GLU A 48 0.393 3.018 9.313 1.00 0.00 H new ATOM 712 N TYR A 49 4.048 1.995 6.087 1.00 0.00 N ATOM 713 CA TYR A 49 5.317 1.826 5.391 1.00 0.00 C ATOM 714 C TYR A 49 5.170 2.306 3.951 1.00 0.00 C ATOM 715 O TYR A 49 5.864 3.218 3.518 1.00 0.00 O ATOM 716 CB TYR A 49 5.745 0.342 5.490 1.00 0.00 C ATOM 717 CG TYR A 49 6.882 -0.096 4.587 1.00 0.00 C ATOM 718 CD1 TYR A 49 6.623 -0.404 3.241 1.00 0.00 C ATOM 719 CD2 TYR A 49 8.192 -0.197 5.083 1.00 0.00 C ATOM 720 CE1 TYR A 49 7.670 -0.712 2.359 1.00 0.00 C ATOM 721 CE2 TYR A 49 9.250 -0.537 4.219 1.00 0.00 C ATOM 722 CZ TYR A 49 8.994 -0.759 2.848 1.00 0.00 C ATOM 723 OH TYR A 49 10.035 -0.921 1.990 1.00 0.00 O ATOM 0 H TYR A 49 3.811 1.187 6.663 1.00 0.00 H new ATOM 0 HA TYR A 49 6.103 2.427 5.849 1.00 0.00 H new ATOM 0 HB2 TYR A 49 6.031 0.137 6.522 1.00 0.00 H new ATOM 0 HB3 TYR A 49 4.876 -0.279 5.271 1.00 0.00 H new ATOM 0 HD1 TYR A 49 5.605 -0.404 2.880 1.00 0.00 H new ATOM 0 HD2 TYR A 49 8.388 -0.013 6.129 1.00 0.00 H new ATOM 0 HE1 TYR A 49 7.465 -0.911 1.317 1.00 0.00 H new ATOM 0 HE2 TYR A 49 10.255 -0.628 4.604 1.00 0.00 H new ATOM 0 HH TYR A 49 10.005 -0.222 1.304 1.00 0.00 H new ATOM 733 N LYS A 50 4.229 1.729 3.212 1.00 0.00 N ATOM 734 CA LYS A 50 4.089 1.917 1.781 1.00 0.00 C ATOM 735 C LYS A 50 3.716 3.362 1.420 1.00 0.00 C ATOM 736 O LYS A 50 4.154 3.826 0.365 1.00 0.00 O ATOM 737 CB LYS A 50 3.019 0.936 1.304 1.00 0.00 C ATOM 738 CG LYS A 50 3.394 -0.546 1.276 1.00 0.00 C ATOM 739 CD LYS A 50 4.475 -0.922 0.255 1.00 0.00 C ATOM 740 CE LYS A 50 4.279 -2.372 -0.188 1.00 0.00 C ATOM 741 NZ LYS A 50 4.656 -2.595 -1.597 1.00 0.00 N ATOM 0 H LYS A 50 3.527 1.103 3.606 1.00 0.00 H new ATOM 0 HA LYS A 50 5.041 1.726 1.286 1.00 0.00 H new ATOM 0 HB2 LYS A 50 2.145 1.051 1.945 1.00 0.00 H new ATOM 0 HB3 LYS A 50 2.718 1.227 0.298 1.00 0.00 H new ATOM 0 HG2 LYS A 50 3.736 -0.838 2.269 1.00 0.00 H new ATOM 0 HG3 LYS A 50 2.497 -1.128 1.064 1.00 0.00 H new ATOM 0 HD2 LYS A 50 4.422 -0.257 -0.607 1.00 0.00 H new ATOM 0 HD3 LYS A 50 5.464 -0.796 0.695 1.00 0.00 H new ATOM 0 HE2 LYS A 50 4.873 -3.026 0.450 1.00 0.00 H new ATOM 0 HE3 LYS A 50 3.235 -2.652 -0.047 1.00 0.00 H new ATOM 0 HZ1 LYS A 50 4.503 -3.594 -1.843 1.00 0.00 H new ATOM 0 HZ2 LYS A 50 4.072 -1.993 -2.212 1.00 0.00 H new ATOM 0 HZ3 LYS A 50 5.659 -2.355 -1.730 1.00 0.00 H new ATOM 755 N VAL A 51 2.948 4.068 2.253 1.00 0.00 N ATOM 756 CA VAL A 51 2.733 5.509 2.162 1.00 0.00 C ATOM 757 C VAL A 51 4.052 6.231 2.460 1.00 0.00 C ATOM 758 O VAL A 51 4.508 7.019 1.641 1.00 0.00 O ATOM 759 CB VAL A 51 1.615 5.953 3.137 1.00 0.00 C ATOM 760 CG1 VAL A 51 1.450 7.473 3.177 1.00 0.00 C ATOM 761 CG2 VAL A 51 0.226 5.402 2.805 1.00 0.00 C ATOM 0 H VAL A 51 2.446 3.639 3.030 1.00 0.00 H new ATOM 0 HA VAL A 51 2.408 5.770 1.155 1.00 0.00 H new ATOM 0 HB VAL A 51 1.956 5.550 4.090 1.00 0.00 H new ATOM 0 HG11 VAL A 51 0.654 7.734 3.875 1.00 0.00 H new ATOM 0 HG12 VAL A 51 2.384 7.932 3.503 1.00 0.00 H new ATOM 0 HG13 VAL A 51 1.194 7.838 2.182 1.00 0.00 H new ATOM 0 HG21 VAL A 51 -0.494 5.764 3.539 1.00 0.00 H new ATOM 0 HG22 VAL A 51 -0.070 5.737 1.811 1.00 0.00 H new ATOM 0 HG23 VAL A 51 0.252 4.313 2.828 1.00 0.00 H new ATOM 771 N LYS A 52 4.643 5.987 3.631 1.00 0.00 N ATOM 772 CA LYS A 52 5.790 6.693 4.222 1.00 0.00 C ATOM 773 C LYS A 52 7.020 6.659 3.333 1.00 0.00 C ATOM 774 O LYS A 52 7.754 7.640 3.255 1.00 0.00 O ATOM 775 CB LYS A 52 6.031 6.081 5.613 1.00 0.00 C ATOM 776 CG LYS A 52 4.945 6.617 6.567 1.00 0.00 C ATOM 777 CD LYS A 52 4.498 5.633 7.658 1.00 0.00 C ATOM 778 CE LYS A 52 4.499 6.226 9.069 1.00 0.00 C ATOM 779 NZ LYS A 52 3.199 6.821 9.437 1.00 0.00 N ATOM 0 H LYS A 52 4.311 5.237 4.238 1.00 0.00 H new ATOM 0 HA LYS A 52 5.569 7.756 4.320 1.00 0.00 H new ATOM 0 HB2 LYS A 52 5.990 4.993 5.562 1.00 0.00 H new ATOM 0 HB3 LYS A 52 7.023 6.346 5.979 1.00 0.00 H new ATOM 0 HG2 LYS A 52 5.318 7.523 7.046 1.00 0.00 H new ATOM 0 HG3 LYS A 52 4.074 6.903 5.978 1.00 0.00 H new ATOM 0 HD2 LYS A 52 3.494 5.279 7.424 1.00 0.00 H new ATOM 0 HD3 LYS A 52 5.155 4.763 7.640 1.00 0.00 H new ATOM 0 HE2 LYS A 52 4.753 5.446 9.787 1.00 0.00 H new ATOM 0 HE3 LYS A 52 5.275 6.988 9.138 1.00 0.00 H new ATOM 0 HZ1 LYS A 52 3.356 7.738 9.903 1.00 0.00 H new ATOM 0 HZ2 LYS A 52 2.627 6.961 8.580 1.00 0.00 H new ATOM 0 HZ3 LYS A 52 2.697 6.184 10.088 1.00 0.00 H new ATOM 793 N GLU A 53 7.160 5.560 2.613 1.00 0.00 N ATOM 794 CA GLU A 53 8.063 5.286 1.520 1.00 0.00 C ATOM 795 C GLU A 53 7.780 6.293 0.401 1.00 0.00 C ATOM 796 O GLU A 53 8.582 7.179 0.085 1.00 0.00 O ATOM 797 CB GLU A 53 7.766 3.837 1.086 1.00 0.00 C ATOM 798 CG GLU A 53 8.356 2.759 2.002 1.00 0.00 C ATOM 799 CD GLU A 53 9.734 2.222 1.625 1.00 0.00 C ATOM 800 OE1 GLU A 53 9.823 1.343 0.739 1.00 0.00 O ATOM 801 OE2 GLU A 53 10.719 2.610 2.300 1.00 0.00 O ATOM 0 H GLU A 53 6.574 4.748 2.807 1.00 0.00 H new ATOM 0 HA GLU A 53 9.115 5.383 1.788 1.00 0.00 H new ATOM 0 HB2 GLU A 53 6.686 3.701 1.037 1.00 0.00 H new ATOM 0 HB3 GLU A 53 8.152 3.688 0.077 1.00 0.00 H new ATOM 0 HG2 GLU A 53 8.413 3.164 3.012 1.00 0.00 H new ATOM 0 HG3 GLU A 53 7.660 1.920 2.033 1.00 0.00 H new ATOM 808 N ARG A 54 6.611 6.147 -0.228 1.00 0.00 N ATOM 809 CA ARG A 54 6.228 6.881 -1.428 1.00 0.00 C ATOM 810 C ARG A 54 6.083 8.376 -1.193 1.00 0.00 C ATOM 811 O ARG A 54 6.195 9.135 -2.151 1.00 0.00 O ATOM 812 CB ARG A 54 4.946 6.264 -1.999 1.00 0.00 C ATOM 813 CG ARG A 54 5.248 4.961 -2.742 1.00 0.00 C ATOM 814 CD ARG A 54 5.748 5.275 -4.151 1.00 0.00 C ATOM 815 NE ARG A 54 6.441 4.142 -4.785 1.00 0.00 N ATOM 816 CZ ARG A 54 6.156 3.630 -5.987 1.00 0.00 C ATOM 817 NH1 ARG A 54 4.978 3.821 -6.575 1.00 0.00 N ATOM 818 NH2 ARG A 54 7.084 2.916 -6.608 1.00 0.00 N ATOM 0 H ARG A 54 5.891 5.500 0.093 1.00 0.00 H new ATOM 0 HA ARG A 54 7.033 6.788 -2.157 1.00 0.00 H new ATOM 0 HB2 ARG A 54 4.240 6.071 -1.191 1.00 0.00 H new ATOM 0 HB3 ARG A 54 4.469 6.971 -2.677 1.00 0.00 H new ATOM 0 HG2 ARG A 54 5.999 4.387 -2.199 1.00 0.00 H new ATOM 0 HG3 ARG A 54 4.351 4.344 -2.793 1.00 0.00 H new ATOM 0 HD2 ARG A 54 4.902 5.569 -4.773 1.00 0.00 H new ATOM 0 HD3 ARG A 54 6.425 6.129 -4.108 1.00 0.00 H new ATOM 0 HE ARG A 54 7.204 3.710 -4.263 1.00 0.00 H new ATOM 0 HH11 ARG A 54 4.258 4.373 -6.108 1.00 0.00 H new ATOM 0 HH12 ARG A 54 4.794 3.416 -7.493 1.00 0.00 H new ATOM 0 HH21 ARG A 54 7.992 2.767 -6.168 1.00 0.00 H new ATOM 0 HH22 ARG A 54 6.890 2.515 -7.526 1.00 0.00 H new