USER MOD reduce.3.24.130724 H: found=0, std=0, add=328, rem=0, adj=15 USER MOD reduce.3.24.130724 removed 328 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 34 SER OG : rot -18:sc= 1.19 USER MOD Set 1.2: A 37 GLN : amide:sc= 1.41 K(o=3,f=-1.2!) USER MOD Set 1.3: A 44 HIS : no HE2:sc= 0.351 K(o=3,f=-4.1!) USER MOD Single : A 14 TYR OH : rot 0:sc= 0 USER MOD Single : A 15 ASN : amide:sc= 0.0611 K(o=0.061,f=-8.2!) USER MOD Single : A 16 SER OG : rot 180:sc= 0 USER MOD Single : A 24 SER OG : rot 82:sc= 0.322 USER MOD Single : A 27 MET CE :methyl 146:sc= -2.81! (180deg=-5.09!) 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 160:sc= -0.197 (180deg=-0.586) USER MOD Single : A 32 SER OG : rot 180:sc= 0.0165 USER MOD Single : A 35 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 38 SER OG : rot 180:sc= 0 USER MOD Single : A 40 TYR OH : rot 180:sc= 0 USER MOD Single : A 45 SER OG : rot 180:sc= 0 USER MOD Single : A 46 THR OG1 : rot -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+ 176:sc= 1.31 (180deg=1.24) USER MOD ----------------------------------------------------------------- ATOM 183 N TYR A 14 -5.491 -8.004 -1.443 1.00 0.00 N ATOM 184 CA TYR A 14 -5.318 -6.858 -2.320 1.00 0.00 C ATOM 185 C TYR A 14 -4.269 -7.225 -3.372 1.00 0.00 C ATOM 186 O TYR A 14 -3.570 -8.235 -3.218 1.00 0.00 O ATOM 187 CB TYR A 14 -4.955 -5.615 -1.488 1.00 0.00 C ATOM 188 CG TYR A 14 -3.545 -5.596 -0.913 1.00 0.00 C ATOM 189 CD1 TYR A 14 -2.489 -5.175 -1.732 1.00 0.00 C ATOM 190 CD2 TYR A 14 -3.271 -5.947 0.426 1.00 0.00 C ATOM 191 CE1 TYR A 14 -1.167 -5.185 -1.277 1.00 0.00 C ATOM 192 CE2 TYR A 14 -1.946 -5.935 0.905 1.00 0.00 C ATOM 193 CZ TYR A 14 -0.882 -5.577 0.044 1.00 0.00 C ATOM 194 OH TYR A 14 0.411 -5.571 0.464 1.00 0.00 O ATOM 0 HA TYR A 14 -6.239 -6.604 -2.844 1.00 0.00 H new ATOM 0 HB2 TYR A 14 -5.085 -4.731 -2.113 1.00 0.00 H new ATOM 0 HB3 TYR A 14 -5.665 -5.531 -0.665 1.00 0.00 H new ATOM 0 HD1 TYR A 14 -2.701 -4.836 -2.735 1.00 0.00 H new ATOM 0 HD2 TYR A 14 -4.079 -6.226 1.086 1.00 0.00 H new ATOM 0 HE1 TYR A 14 -0.365 -4.892 -1.939 1.00 0.00 H new ATOM 0 HE2 TYR A 14 -1.742 -6.200 1.932 1.00 0.00 H new ATOM 0 HH TYR A 14 0.991 -5.270 -0.266 1.00 0.00 H new ATOM 204 N ASN A 15 -4.155 -6.421 -4.424 1.00 0.00 N ATOM 205 CA ASN A 15 -3.143 -6.465 -5.477 1.00 0.00 C ATOM 206 C ASN A 15 -2.428 -5.123 -5.476 1.00 0.00 C ATOM 207 O ASN A 15 -2.963 -4.150 -4.944 1.00 0.00 O ATOM 208 CB ASN A 15 -3.772 -6.770 -6.845 1.00 0.00 C ATOM 209 CG ASN A 15 -4.589 -5.641 -7.451 1.00 0.00 C ATOM 210 OD1 ASN A 15 -5.257 -4.917 -6.732 1.00 0.00 O ATOM 211 ND2 ASN A 15 -4.611 -5.483 -8.758 1.00 0.00 N ATOM 0 H ASN A 15 -4.819 -5.662 -4.575 1.00 0.00 H new ATOM 0 HA ASN A 15 -2.432 -7.269 -5.287 1.00 0.00 H new ATOM 0 HB2 ASN A 15 -2.976 -7.035 -7.541 1.00 0.00 H new ATOM 0 HB3 ASN A 15 -4.412 -7.646 -6.745 1.00 0.00 H new ATOM 0 HD21 ASN A 15 -5.189 -4.752 -9.174 1.00 0.00 H new ATOM 0 HD22 ASN A 15 -4.050 -6.091 -9.355 1.00 0.00 H new ATOM 218 N SER A 16 -1.218 -5.043 -6.022 1.00 0.00 N ATOM 219 CA SER A 16 -0.433 -3.816 -5.929 1.00 0.00 C ATOM 220 C SER A 16 -1.107 -2.587 -6.559 1.00 0.00 C ATOM 221 O SER A 16 -0.689 -1.469 -6.273 1.00 0.00 O ATOM 222 CB SER A 16 0.958 -4.057 -6.504 1.00 0.00 C ATOM 223 OG SER A 16 1.807 -4.502 -5.461 1.00 0.00 O ATOM 0 H SER A 16 -0.764 -5.803 -6.528 1.00 0.00 H new ATOM 0 HA SER A 16 -0.354 -3.568 -4.870 1.00 0.00 H new ATOM 0 HB2 SER A 16 0.915 -4.800 -7.300 1.00 0.00 H new ATOM 0 HB3 SER A 16 1.349 -3.140 -6.945 1.00 0.00 H new ATOM 0 HG SER A 16 2.706 -4.663 -5.817 1.00 0.00 H new ATOM 229 N GLU A 17 -2.145 -2.757 -7.375 1.00 0.00 N ATOM 230 CA GLU A 17 -2.957 -1.660 -7.883 1.00 0.00 C ATOM 231 C GLU A 17 -3.868 -1.143 -6.769 1.00 0.00 C ATOM 232 O GLU A 17 -3.798 0.031 -6.435 1.00 0.00 O ATOM 233 CB GLU A 17 -3.774 -2.120 -9.089 1.00 0.00 C ATOM 234 CG GLU A 17 -2.903 -2.822 -10.142 1.00 0.00 C ATOM 235 CD GLU A 17 -3.692 -3.272 -11.367 1.00 0.00 C ATOM 236 OE1 GLU A 17 -4.857 -2.853 -11.560 1.00 0.00 O ATOM 237 OE2 GLU A 17 -3.147 -4.093 -12.131 1.00 0.00 O ATOM 0 H GLU A 17 -2.448 -3.674 -7.705 1.00 0.00 H new ATOM 0 HA GLU A 17 -2.307 -0.848 -8.209 1.00 0.00 H new ATOM 0 HB2 GLU A 17 -4.559 -2.799 -8.757 1.00 0.00 H new ATOM 0 HB3 GLU A 17 -4.267 -1.260 -9.542 1.00 0.00 H new ATOM 0 HG2 GLU A 17 -2.109 -2.146 -10.457 1.00 0.00 H new ATOM 0 HG3 GLU A 17 -2.422 -3.689 -9.688 1.00 0.00 H new ATOM 244 N ILE A 18 -4.672 -2.012 -6.139 1.00 0.00 N ATOM 245 CA ILE A 18 -5.464 -1.679 -4.951 1.00 0.00 C ATOM 246 C ILE A 18 -4.579 -1.039 -3.876 1.00 0.00 C ATOM 247 O ILE A 18 -5.026 -0.156 -3.145 1.00 0.00 O ATOM 248 CB ILE A 18 -6.144 -2.964 -4.419 1.00 0.00 C ATOM 249 CG1 ILE A 18 -7.322 -3.411 -5.305 1.00 0.00 C ATOM 250 CG2 ILE A 18 -6.629 -2.805 -2.974 1.00 0.00 C ATOM 251 CD1 ILE A 18 -8.653 -2.725 -5.002 1.00 0.00 C ATOM 0 H ILE A 18 -4.790 -2.977 -6.446 1.00 0.00 H new ATOM 0 HA ILE A 18 -6.233 -0.954 -5.217 1.00 0.00 H new ATOM 0 HB ILE A 18 -5.374 -3.735 -4.448 1.00 0.00 H new ATOM 0 HG12 ILE A 18 -7.064 -3.226 -6.348 1.00 0.00 H new ATOM 0 HG13 ILE A 18 -7.452 -4.488 -5.195 1.00 0.00 H new ATOM 0 HG21 ILE A 18 -7.099 -3.731 -2.644 1.00 0.00 H new ATOM 0 HG22 ILE A 18 -5.781 -2.579 -2.328 1.00 0.00 H new ATOM 0 HG23 ILE A 18 -7.353 -1.992 -2.921 1.00 0.00 H new ATOM 0 HD11 ILE A 18 -9.420 -3.105 -5.677 1.00 0.00 H new ATOM 0 HD12 ILE A 18 -8.942 -2.931 -3.971 1.00 0.00 H new ATOM 0 HD13 ILE A 18 -8.548 -1.649 -5.142 1.00 0.00 H new ATOM 263 N LEU A 19 -3.346 -1.521 -3.731 1.00 0.00 N ATOM 264 CA LEU A 19 -2.423 -0.947 -2.770 1.00 0.00 C ATOM 265 C LEU A 19 -2.093 0.501 -3.132 1.00 0.00 C ATOM 266 O LEU A 19 -2.110 1.350 -2.247 1.00 0.00 O ATOM 267 CB LEU A 19 -1.169 -1.821 -2.665 1.00 0.00 C ATOM 268 CG LEU A 19 -0.123 -1.265 -1.685 1.00 0.00 C ATOM 269 CD1 LEU A 19 -0.702 -0.998 -0.289 1.00 0.00 C ATOM 270 CD2 LEU A 19 1.008 -2.289 -1.543 1.00 0.00 C ATOM 0 H LEU A 19 -2.970 -2.304 -4.266 1.00 0.00 H new ATOM 0 HA LEU A 19 -2.894 -0.925 -1.787 1.00 0.00 H new ATOM 0 HB2 LEU A 19 -1.458 -2.823 -2.348 1.00 0.00 H new ATOM 0 HB3 LEU A 19 -0.717 -1.917 -3.652 1.00 0.00 H new ATOM 0 HG LEU A 19 0.231 -0.317 -2.089 1.00 0.00 H new ATOM 0 HD11 LEU A 19 0.081 -0.607 0.361 1.00 0.00 H new ATOM 0 HD12 LEU A 19 -1.510 -0.270 -0.363 1.00 0.00 H new ATOM 0 HD13 LEU A 19 -1.089 -1.928 0.128 1.00 0.00 H new ATOM 0 HD21 LEU A 19 1.759 -1.908 -0.850 1.00 0.00 H new ATOM 0 HD22 LEU A 19 0.604 -3.227 -1.161 1.00 0.00 H new ATOM 0 HD23 LEU A 19 1.467 -2.461 -2.516 1.00 0.00 H new ATOM 282 N GLU A 20 -1.798 0.792 -4.403 1.00 0.00 N ATOM 283 CA GLU A 20 -1.553 2.159 -4.850 1.00 0.00 C ATOM 284 C GLU A 20 -2.764 3.034 -4.565 1.00 0.00 C ATOM 285 O GLU A 20 -2.601 4.113 -4.009 1.00 0.00 O ATOM 286 CB GLU A 20 -1.240 2.224 -6.354 1.00 0.00 C ATOM 287 CG GLU A 20 0.195 1.845 -6.702 1.00 0.00 C ATOM 288 CD GLU A 20 1.230 2.820 -6.158 1.00 0.00 C ATOM 289 OE1 GLU A 20 1.052 4.053 -6.300 1.00 0.00 O ATOM 290 OE2 GLU A 20 2.249 2.311 -5.637 1.00 0.00 O ATOM 0 H GLU A 20 -1.724 0.092 -5.141 1.00 0.00 H new ATOM 0 HA GLU A 20 -0.686 2.523 -4.298 1.00 0.00 H new ATOM 0 HB2 GLU A 20 -1.920 1.559 -6.886 1.00 0.00 H new ATOM 0 HB3 GLU A 20 -1.436 3.234 -6.713 1.00 0.00 H new ATOM 0 HG2 GLU A 20 0.404 0.849 -6.311 1.00 0.00 H new ATOM 0 HG3 GLU A 20 0.295 1.789 -7.786 1.00 0.00 H new ATOM 297 N GLU A 21 -3.972 2.569 -4.888 1.00 0.00 N ATOM 298 CA GLU A 21 -5.208 3.261 -4.593 1.00 0.00 C ATOM 299 C GLU A 21 -5.255 3.758 -3.158 1.00 0.00 C ATOM 300 O GLU A 21 -5.409 4.959 -2.920 1.00 0.00 O ATOM 301 CB GLU A 21 -6.381 2.362 -4.855 1.00 0.00 C ATOM 302 CG GLU A 21 -6.682 1.863 -6.257 1.00 0.00 C ATOM 303 CD GLU A 21 -7.225 2.962 -7.185 1.00 0.00 C ATOM 304 OE1 GLU A 21 -7.026 4.169 -6.910 1.00 0.00 O ATOM 305 OE2 GLU A 21 -7.991 2.654 -8.122 1.00 0.00 O ATOM 0 H GLU A 21 -4.111 1.682 -5.372 1.00 0.00 H new ATOM 0 HA GLU A 21 -5.256 4.130 -5.249 1.00 0.00 H new ATOM 0 HB2 GLU A 21 -6.258 1.483 -4.222 1.00 0.00 H new ATOM 0 HB3 GLU A 21 -7.270 2.886 -4.504 1.00 0.00 H new ATOM 0 HG2 GLU A 21 -5.773 1.446 -6.691 1.00 0.00 H new ATOM 0 HG3 GLU A 21 -7.409 1.053 -6.200 1.00 0.00 H new ATOM 312 N ALA A 22 -5.132 2.808 -2.232 1.00 0.00 N ATOM 313 CA ALA A 22 -5.254 2.991 -0.790 1.00 0.00 C ATOM 314 C ALA A 22 -4.137 3.842 -0.205 1.00 0.00 C ATOM 315 O ALA A 22 -4.274 4.341 0.911 1.00 0.00 O ATOM 316 CB ALA A 22 -5.221 1.615 -0.134 1.00 0.00 C ATOM 0 H ALA A 22 -4.934 1.839 -2.483 1.00 0.00 H new ATOM 0 HA ALA A 22 -6.191 3.514 -0.596 1.00 0.00 H new ATOM 0 HB1 ALA A 22 -5.311 1.725 0.947 1.00 0.00 H new ATOM 0 HB2 ALA A 22 -6.050 1.014 -0.508 1.00 0.00 H new ATOM 0 HB3 ALA A 22 -4.279 1.121 -0.371 1.00 0.00 H new ATOM 322 N ILE A 23 -3.048 4.016 -0.941 1.00 0.00 N ATOM 323 CA ILE A 23 -1.991 4.944 -0.591 1.00 0.00 C ATOM 324 C ILE A 23 -2.404 6.323 -1.113 1.00 0.00 C ATOM 325 O ILE A 23 -2.473 7.279 -0.341 1.00 0.00 O ATOM 326 CB ILE A 23 -0.676 4.404 -1.172 1.00 0.00 C ATOM 327 CG1 ILE A 23 -0.244 3.170 -0.355 1.00 0.00 C ATOM 328 CG2 ILE A 23 0.445 5.449 -1.141 1.00 0.00 C ATOM 329 CD1 ILE A 23 0.768 2.324 -1.121 1.00 0.00 C ATOM 0 H ILE A 23 -2.875 3.508 -1.809 1.00 0.00 H new ATOM 0 HA ILE A 23 -1.832 5.046 0.482 1.00 0.00 H new ATOM 0 HB ILE A 23 -0.850 4.142 -2.216 1.00 0.00 H new ATOM 0 HG12 ILE A 23 0.190 3.492 0.591 1.00 0.00 H new ATOM 0 HG13 ILE A 23 -1.119 2.566 -0.115 1.00 0.00 H new ATOM 0 HG21 ILE A 23 1.354 5.020 -1.562 1.00 0.00 H new ATOM 0 HG22 ILE A 23 0.148 6.318 -1.728 1.00 0.00 H new ATOM 0 HG23 ILE A 23 0.631 5.753 -0.111 1.00 0.00 H new ATOM 0 HD11 ILE A 23 1.052 1.462 -0.518 1.00 0.00 H new ATOM 0 HD12 ILE A 23 0.323 1.982 -2.056 1.00 0.00 H new ATOM 0 HD13 ILE A 23 1.653 2.923 -1.338 1.00 0.00 H new ATOM 341 N SER A 24 -2.727 6.424 -2.402 1.00 0.00 N ATOM 342 CA SER A 24 -3.079 7.647 -3.099 1.00 0.00 C ATOM 343 C SER A 24 -4.304 8.351 -2.486 1.00 0.00 C ATOM 344 O SER A 24 -4.366 9.580 -2.535 1.00 0.00 O ATOM 345 CB SER A 24 -3.254 7.297 -4.585 1.00 0.00 C ATOM 346 OG SER A 24 -2.017 6.824 -5.110 1.00 0.00 O ATOM 0 H SER A 24 -2.749 5.609 -3.014 1.00 0.00 H new ATOM 0 HA SER A 24 -2.281 8.382 -2.993 1.00 0.00 H new ATOM 0 HB2 SER A 24 -4.026 6.536 -4.702 1.00 0.00 H new ATOM 0 HB3 SER A 24 -3.585 8.175 -5.140 1.00 0.00 H new ATOM 0 HG SER A 24 -1.910 5.875 -4.890 1.00 0.00 H new ATOM 352 N VAL A 25 -5.258 7.636 -1.863 1.00 0.00 N ATOM 353 CA VAL A 25 -6.325 8.261 -1.073 1.00 0.00 C ATOM 354 C VAL A 25 -5.686 9.079 0.053 1.00 0.00 C ATOM 355 O VAL A 25 -5.849 10.293 0.108 1.00 0.00 O ATOM 356 CB VAL A 25 -7.374 7.247 -0.532 1.00 0.00 C ATOM 357 CG1 VAL A 25 -8.646 7.169 -1.373 1.00 0.00 C ATOM 358 CG2 VAL A 25 -6.873 5.855 -0.300 1.00 0.00 C ATOM 0 H VAL A 25 -5.308 6.618 -1.894 1.00 0.00 H new ATOM 0 HA VAL A 25 -6.893 8.918 -1.731 1.00 0.00 H new ATOM 0 HB VAL A 25 -7.604 7.678 0.442 1.00 0.00 H new ATOM 0 HG11 VAL A 25 -9.329 6.442 -0.934 1.00 0.00 H new ATOM 0 HG12 VAL A 25 -9.126 8.147 -1.399 1.00 0.00 H new ATOM 0 HG13 VAL A 25 -8.393 6.862 -2.388 1.00 0.00 H new ATOM 0 HG21 VAL A 25 -7.686 5.234 0.076 1.00 0.00 H new ATOM 0 HG22 VAL A 25 -6.503 5.440 -1.238 1.00 0.00 H new ATOM 0 HG23 VAL A 25 -6.065 5.876 0.431 1.00 0.00 H new ATOM 368 N VAL A 26 -4.957 8.423 0.948 1.00 0.00 N ATOM 369 CA VAL A 26 -4.304 9.005 2.113 1.00 0.00 C ATOM 370 C VAL A 26 -3.425 10.175 1.686 1.00 0.00 C ATOM 371 O VAL A 26 -3.534 11.254 2.262 1.00 0.00 O ATOM 372 CB VAL A 26 -3.518 7.918 2.882 1.00 0.00 C ATOM 373 CG1 VAL A 26 -2.893 8.460 4.175 1.00 0.00 C ATOM 374 CG2 VAL A 26 -4.438 6.748 3.256 1.00 0.00 C ATOM 0 H VAL A 26 -4.798 7.418 0.876 1.00 0.00 H new ATOM 0 HA VAL A 26 -5.054 9.399 2.799 1.00 0.00 H new ATOM 0 HB VAL A 26 -2.723 7.585 2.214 1.00 0.00 H new ATOM 0 HG11 VAL A 26 -2.351 7.660 4.680 1.00 0.00 H new ATOM 0 HG12 VAL A 26 -2.204 9.269 3.934 1.00 0.00 H new ATOM 0 HG13 VAL A 26 -3.679 8.836 4.830 1.00 0.00 H new ATOM 0 HG21 VAL A 26 -3.866 5.994 3.796 1.00 0.00 H new ATOM 0 HG22 VAL A 26 -5.249 7.110 3.888 1.00 0.00 H new ATOM 0 HG23 VAL A 26 -4.854 6.308 2.350 1.00 0.00 H new ATOM 384 N MET A 27 -2.611 9.996 0.646 1.00 0.00 N ATOM 385 CA MET A 27 -1.687 11.019 0.190 1.00 0.00 C ATOM 386 C MET A 27 -2.400 12.266 -0.316 1.00 0.00 C ATOM 387 O MET A 27 -1.971 13.375 -0.001 1.00 0.00 O ATOM 388 CB MET A 27 -0.822 10.479 -0.935 1.00 0.00 C ATOM 389 CG MET A 27 0.208 9.524 -0.374 1.00 0.00 C ATOM 390 SD MET A 27 1.283 8.948 -1.680 1.00 0.00 S ATOM 391 CE MET A 27 2.459 8.149 -0.605 1.00 0.00 C ATOM 0 H MET A 27 -2.578 9.135 0.100 1.00 0.00 H new ATOM 0 HA MET A 27 -1.079 11.293 1.052 1.00 0.00 H new ATOM 0 HB2 MET A 27 -1.443 9.968 -1.671 1.00 0.00 H new ATOM 0 HB3 MET A 27 -0.326 11.301 -1.452 1.00 0.00 H new ATOM 0 HG2 MET A 27 0.795 10.022 0.398 1.00 0.00 H new ATOM 0 HG3 MET A 27 -0.289 8.677 0.099 1.00 0.00 H new ATOM 0 HE1 MET A 27 2.856 7.261 -1.096 1.00 0.00 H new ATOM 0 HE2 MET A 27 3.275 8.837 -0.384 1.00 0.00 H new ATOM 0 HE3 MET A 27 1.966 7.861 0.323 1.00 0.00 H new ATOM 401 N SER A 28 -3.474 12.110 -1.094 1.00 0.00 N ATOM 402 CA SER A 28 -4.302 13.235 -1.510 1.00 0.00 C ATOM 403 C SER A 28 -5.141 13.795 -0.354 1.00 0.00 C ATOM 404 O SER A 28 -5.820 14.802 -0.554 1.00 0.00 O ATOM 405 CB SER A 28 -5.200 12.806 -2.672 1.00 0.00 C ATOM 406 OG SER A 28 -4.423 12.543 -3.827 1.00 0.00 O ATOM 0 H SER A 28 -3.789 11.207 -1.449 1.00 0.00 H new ATOM 0 HA SER A 28 -3.641 14.038 -1.836 1.00 0.00 H new ATOM 0 HB2 SER A 28 -5.763 11.915 -2.395 1.00 0.00 H new ATOM 0 HB3 SER A 28 -5.927 13.589 -2.886 1.00 0.00 H new ATOM 0 HG SER A 28 -5.011 12.268 -4.561 1.00 0.00 H new ATOM 412 N GLY A 29 -5.119 13.192 0.840 1.00 0.00 N ATOM 413 CA GLY A 29 -5.853 13.684 1.995 1.00 0.00 C ATOM 414 C GLY A 29 -7.286 13.174 2.022 1.00 0.00 C ATOM 415 O GLY A 29 -8.137 13.749 2.705 1.00 0.00 O ATOM 0 H GLY A 29 -4.585 12.343 1.026 1.00 0.00 H new ATOM 0 HA2 GLY A 29 -5.342 13.376 2.907 1.00 0.00 H new ATOM 0 HA3 GLY A 29 -5.857 14.774 1.984 1.00 0.00 H new ATOM 419 N LYS A 30 -7.599 12.113 1.268 1.00 0.00 N ATOM 420 CA LYS A 30 -8.959 11.591 1.219 1.00 0.00 C ATOM 421 C LYS A 30 -9.328 11.030 2.590 1.00 0.00 C ATOM 422 O LYS A 30 -10.492 11.128 2.985 1.00 0.00 O ATOM 423 CB LYS A 30 -9.086 10.519 0.124 1.00 0.00 C ATOM 424 CG LYS A 30 -8.741 10.985 -1.308 1.00 0.00 C ATOM 425 CD LYS A 30 -9.429 12.254 -1.819 1.00 0.00 C ATOM 426 CE LYS A 30 -9.131 12.338 -3.327 1.00 0.00 C ATOM 427 NZ LYS A 30 -9.312 13.688 -3.895 1.00 0.00 N ATOM 0 H LYS A 30 -6.930 11.606 0.689 1.00 0.00 H new ATOM 0 HA LYS A 30 -9.652 12.395 0.969 1.00 0.00 H new ATOM 0 HB2 LYS A 30 -8.436 9.683 0.382 1.00 0.00 H new ATOM 0 HB3 LYS A 30 -10.108 10.141 0.128 1.00 0.00 H new ATOM 0 HG2 LYS A 30 -7.664 11.141 -1.362 1.00 0.00 H new ATOM 0 HG3 LYS A 30 -8.980 10.172 -1.994 1.00 0.00 H new ATOM 0 HD2 LYS A 30 -10.503 12.212 -1.638 1.00 0.00 H new ATOM 0 HD3 LYS A 30 -9.052 13.135 -1.300 1.00 0.00 H new ATOM 0 HE2 LYS A 30 -8.105 12.014 -3.504 1.00 0.00 H new ATOM 0 HE3 LYS A 30 -9.781 11.641 -3.856 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 -9.094 13.669 -4.912 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 -10.297 13.993 -3.757 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 -8.673 14.354 -3.417 1.00 0.00 H new ATOM 441 N MET A 31 -8.373 10.442 3.314 1.00 0.00 N ATOM 442 CA MET A 31 -8.585 9.785 4.596 1.00 0.00 C ATOM 443 C MET A 31 -7.249 9.559 5.315 1.00 0.00 C ATOM 444 O MET A 31 -6.202 9.895 4.769 1.00 0.00 O ATOM 445 CB MET A 31 -9.297 8.449 4.358 1.00 0.00 C ATOM 446 CG MET A 31 -8.548 7.473 3.464 1.00 0.00 C ATOM 447 SD MET A 31 -9.563 6.141 2.769 1.00 0.00 S ATOM 448 CE MET A 31 -10.810 6.995 1.818 1.00 0.00 C ATOM 0 H MET A 31 -7.400 10.412 3.010 1.00 0.00 H new ATOM 0 HA MET A 31 -9.203 10.421 5.231 1.00 0.00 H new ATOM 0 HB2 MET A 31 -9.475 7.972 5.322 1.00 0.00 H new ATOM 0 HB3 MET A 31 -10.273 8.648 3.916 1.00 0.00 H new ATOM 0 HG2 MET A 31 -8.094 8.029 2.644 1.00 0.00 H new ATOM 0 HG3 MET A 31 -7.734 7.029 4.037 1.00 0.00 H new ATOM 0 HE1 MET A 31 -11.244 6.311 1.089 1.00 0.00 H new ATOM 0 HE2 MET A 31 -11.592 7.357 2.485 1.00 0.00 H new ATOM 0 HE3 MET A 31 -10.357 7.839 1.298 1.00 0.00 H new ATOM 458 N SER A 32 -7.287 8.965 6.511 1.00 0.00 N ATOM 459 CA SER A 32 -6.112 8.560 7.278 1.00 0.00 C ATOM 460 C SER A 32 -5.647 7.173 6.831 1.00 0.00 C ATOM 461 O SER A 32 -6.375 6.491 6.100 1.00 0.00 O ATOM 462 CB SER A 32 -6.482 8.533 8.768 1.00 0.00 C ATOM 463 OG SER A 32 -7.643 7.749 8.988 1.00 0.00 O ATOM 0 H SER A 32 -8.164 8.747 6.984 1.00 0.00 H new ATOM 0 HA SER A 32 -5.300 9.268 7.111 1.00 0.00 H new ATOM 0 HB2 SER A 32 -5.651 8.129 9.346 1.00 0.00 H new ATOM 0 HB3 SER A 32 -6.652 9.549 9.123 1.00 0.00 H new ATOM 0 HG SER A 32 -7.859 7.745 9.944 1.00 0.00 H new ATOM 469 N VAL A 33 -4.494 6.719 7.344 1.00 0.00 N ATOM 470 CA VAL A 33 -4.066 5.336 7.183 1.00 0.00 C ATOM 471 C VAL A 33 -5.169 4.413 7.701 1.00 0.00 C ATOM 472 O VAL A 33 -5.645 3.623 6.900 1.00 0.00 O ATOM 473 CB VAL A 33 -2.673 5.058 7.800 1.00 0.00 C ATOM 474 CG1 VAL A 33 -2.261 3.581 7.690 1.00 0.00 C ATOM 475 CG2 VAL A 33 -1.598 5.906 7.102 1.00 0.00 C ATOM 0 H VAL A 33 -3.844 7.298 7.875 1.00 0.00 H new ATOM 0 HA VAL A 33 -3.921 5.128 6.123 1.00 0.00 H new ATOM 0 HB VAL A 33 -2.751 5.320 8.855 1.00 0.00 H new ATOM 0 HG11 VAL A 33 -1.277 3.443 8.138 1.00 0.00 H new ATOM 0 HG12 VAL A 33 -2.988 2.960 8.214 1.00 0.00 H new ATOM 0 HG13 VAL A 33 -2.225 3.290 6.640 1.00 0.00 H new ATOM 0 HG21 VAL A 33 -0.625 5.699 7.548 1.00 0.00 H new ATOM 0 HG22 VAL A 33 -1.571 5.658 6.041 1.00 0.00 H new ATOM 0 HG23 VAL A 33 -1.834 6.963 7.222 1.00 0.00 H new ATOM 485 N SER A 34 -5.610 4.479 8.969 1.00 0.00 N ATOM 486 CA SER A 34 -6.510 3.445 9.496 1.00 0.00 C ATOM 487 C SER A 34 -7.813 3.352 8.711 1.00 0.00 C ATOM 488 O SER A 34 -8.333 2.256 8.510 1.00 0.00 O ATOM 489 CB SER A 34 -6.824 3.603 10.993 1.00 0.00 C ATOM 490 OG SER A 34 -6.671 2.360 11.666 1.00 0.00 O ATOM 0 H SER A 34 -5.365 5.216 9.630 1.00 0.00 H new ATOM 0 HA SER A 34 -5.954 2.516 9.372 1.00 0.00 H new ATOM 0 HB2 SER A 34 -6.160 4.346 11.434 1.00 0.00 H new ATOM 0 HB3 SER A 34 -7.842 3.970 11.121 1.00 0.00 H new ATOM 0 HG SER A 34 -6.677 1.631 11.011 1.00 0.00 H new ATOM 496 N LYS A 35 -8.314 4.495 8.243 1.00 0.00 N ATOM 497 CA LYS A 35 -9.474 4.547 7.381 1.00 0.00 C ATOM 498 C LYS A 35 -9.185 3.745 6.113 1.00 0.00 C ATOM 499 O LYS A 35 -9.713 2.647 5.982 1.00 0.00 O ATOM 500 CB LYS A 35 -9.856 6.005 7.180 1.00 0.00 C ATOM 501 CG LYS A 35 -11.067 6.150 6.252 1.00 0.00 C ATOM 502 CD LYS A 35 -11.942 7.321 6.679 1.00 0.00 C ATOM 503 CE LYS A 35 -12.886 7.736 5.544 1.00 0.00 C ATOM 504 NZ LYS A 35 -14.252 7.984 6.027 1.00 0.00 N ATOM 0 H LYS A 35 -7.918 5.410 8.458 1.00 0.00 H new ATOM 0 HA LYS A 35 -10.354 4.074 7.816 1.00 0.00 H new ATOM 0 HB2 LYS A 35 -10.081 6.459 8.145 1.00 0.00 H new ATOM 0 HB3 LYS A 35 -9.009 6.549 6.761 1.00 0.00 H new ATOM 0 HG2 LYS A 35 -10.729 6.299 5.227 1.00 0.00 H new ATOM 0 HG3 LYS A 35 -11.652 5.230 6.264 1.00 0.00 H new ATOM 0 HD2 LYS A 35 -12.523 7.045 7.559 1.00 0.00 H new ATOM 0 HD3 LYS A 35 -11.314 8.165 6.963 1.00 0.00 H new ATOM 0 HE2 LYS A 35 -12.502 8.636 5.064 1.00 0.00 H new ATOM 0 HE3 LYS A 35 -12.906 6.954 4.785 1.00 0.00 H new ATOM 0 HZ1 LYS A 35 -14.857 8.262 5.228 1.00 0.00 H new ATOM 0 HZ2 LYS A 35 -14.629 7.118 6.462 1.00 0.00 H new ATOM 0 HZ3 LYS A 35 -14.237 8.748 6.733 1.00 0.00 H new ATOM 518 N ALA A 36 -8.339 4.230 5.199 1.00 0.00 N ATOM 519 CA ALA A 36 -8.037 3.524 3.958 1.00 0.00 C ATOM 520 C ALA A 36 -7.576 2.084 4.157 1.00 0.00 C ATOM 521 O ALA A 36 -7.999 1.226 3.391 1.00 0.00 O ATOM 522 CB ALA A 36 -6.928 4.266 3.198 1.00 0.00 C ATOM 0 H ALA A 36 -7.848 5.118 5.301 1.00 0.00 H new ATOM 0 HA ALA A 36 -8.974 3.498 3.401 1.00 0.00 H new ATOM 0 HB1 ALA A 36 -6.705 3.736 2.272 1.00 0.00 H new ATOM 0 HB2 ALA A 36 -7.260 5.278 2.966 1.00 0.00 H new ATOM 0 HB3 ALA A 36 -6.031 4.311 3.816 1.00 0.00 H new ATOM 528 N GLN A 37 -6.758 1.796 5.167 1.00 0.00 N ATOM 529 CA GLN A 37 -6.410 0.455 5.593 1.00 0.00 C ATOM 530 C GLN A 37 -7.678 -0.377 5.613 1.00 0.00 C ATOM 531 O GLN A 37 -7.740 -1.374 4.897 1.00 0.00 O ATOM 532 CB GLN A 37 -5.691 0.515 6.955 1.00 0.00 C ATOM 533 CG GLN A 37 -5.820 -0.755 7.811 1.00 0.00 C ATOM 534 CD GLN A 37 -6.607 -0.614 9.112 1.00 0.00 C ATOM 535 OE1 GLN A 37 -6.313 0.240 9.949 1.00 0.00 O ATOM 536 NE2 GLN A 37 -7.571 -1.493 9.316 1.00 0.00 N ATOM 0 H GLN A 37 -6.307 2.520 5.727 1.00 0.00 H new ATOM 0 HA GLN A 37 -5.713 -0.020 4.903 1.00 0.00 H new ATOM 0 HB2 GLN A 37 -4.633 0.714 6.783 1.00 0.00 H new ATOM 0 HB3 GLN A 37 -6.086 1.359 7.521 1.00 0.00 H new ATOM 0 HG2 GLN A 37 -6.293 -1.529 7.207 1.00 0.00 H new ATOM 0 HG3 GLN A 37 -4.818 -1.108 8.053 1.00 0.00 H new ATOM 0 HE21 GLN A 37 -7.788 -2.187 8.601 1.00 0.00 H new ATOM 0 HE22 GLN A 37 -8.099 -1.478 10.189 1.00 0.00 H new ATOM 545 N SER A 38 -8.664 0.027 6.410 1.00 0.00 N ATOM 546 CA SER A 38 -9.838 -0.784 6.571 1.00 0.00 C ATOM 547 C SER A 38 -10.669 -0.768 5.284 1.00 0.00 C ATOM 548 O SER A 38 -11.278 -1.779 4.959 1.00 0.00 O ATOM 549 CB SER A 38 -10.643 -0.290 7.770 1.00 0.00 C ATOM 550 OG SER A 38 -11.659 -1.228 8.096 1.00 0.00 O ATOM 0 H SER A 38 -8.663 0.898 6.941 1.00 0.00 H new ATOM 0 HA SER A 38 -9.548 -1.817 6.763 1.00 0.00 H new ATOM 0 HB2 SER A 38 -9.984 -0.145 8.626 1.00 0.00 H new ATOM 0 HB3 SER A 38 -11.090 0.678 7.544 1.00 0.00 H new ATOM 0 HG SER A 38 -12.169 -0.903 8.867 1.00 0.00 H new ATOM 556 N ILE A 39 -10.734 0.349 4.551 1.00 0.00 N ATOM 557 CA ILE A 39 -11.536 0.442 3.330 1.00 0.00 C ATOM 558 C ILE A 39 -11.032 -0.596 2.320 1.00 0.00 C ATOM 559 O ILE A 39 -11.762 -1.501 1.906 1.00 0.00 O ATOM 560 CB ILE A 39 -11.598 1.891 2.786 1.00 0.00 C ATOM 561 CG1 ILE A 39 -12.291 2.770 3.848 1.00 0.00 C ATOM 562 CG2 ILE A 39 -12.352 1.934 1.445 1.00 0.00 C ATOM 563 CD1 ILE A 39 -12.653 4.176 3.400 1.00 0.00 C ATOM 0 H ILE A 39 -10.235 1.207 4.787 1.00 0.00 H new ATOM 0 HA ILE A 39 -12.576 0.200 3.548 1.00 0.00 H new ATOM 0 HB ILE A 39 -10.593 2.269 2.598 1.00 0.00 H new ATOM 0 HG12 ILE A 39 -13.201 2.266 4.174 1.00 0.00 H new ATOM 0 HG13 ILE A 39 -11.638 2.842 4.717 1.00 0.00 H new ATOM 0 HG21 ILE A 39 -12.385 2.960 1.079 1.00 0.00 H new ATOM 0 HG22 ILE A 39 -11.837 1.306 0.718 1.00 0.00 H new ATOM 0 HG23 ILE A 39 -13.368 1.567 1.587 1.00 0.00 H new ATOM 0 HD11 ILE A 39 -13.134 4.707 4.221 1.00 0.00 H new ATOM 0 HD12 ILE A 39 -11.749 4.708 3.104 1.00 0.00 H new ATOM 0 HD13 ILE A 39 -13.336 4.123 2.552 1.00 0.00 H new ATOM 575 N TYR A 40 -9.766 -0.469 1.942 1.00 0.00 N ATOM 576 CA TYR A 40 -9.099 -1.242 0.908 1.00 0.00 C ATOM 577 C TYR A 40 -8.675 -2.628 1.410 1.00 0.00 C ATOM 578 O TYR A 40 -8.379 -3.520 0.611 1.00 0.00 O ATOM 579 CB TYR A 40 -7.909 -0.401 0.443 1.00 0.00 C ATOM 580 CG TYR A 40 -8.314 0.836 -0.355 1.00 0.00 C ATOM 581 CD1 TYR A 40 -8.677 2.036 0.293 1.00 0.00 C ATOM 582 CD2 TYR A 40 -8.237 0.825 -1.755 1.00 0.00 C ATOM 583 CE1 TYR A 40 -8.972 3.204 -0.433 1.00 0.00 C ATOM 584 CE2 TYR A 40 -8.531 1.981 -2.483 1.00 0.00 C ATOM 585 CZ TYR A 40 -8.907 3.173 -1.842 1.00 0.00 C ATOM 586 OH TYR A 40 -9.177 4.264 -2.605 1.00 0.00 O ATOM 0 H TYR A 40 -9.145 0.215 2.374 1.00 0.00 H new ATOM 0 HA TYR A 40 -9.773 -1.444 0.076 1.00 0.00 H new ATOM 0 HB2 TYR A 40 -7.332 -0.089 1.314 1.00 0.00 H new ATOM 0 HB3 TYR A 40 -7.253 -1.020 -0.169 1.00 0.00 H new ATOM 0 HD1 TYR A 40 -8.730 2.058 1.371 1.00 0.00 H new ATOM 0 HD2 TYR A 40 -7.950 -0.079 -2.272 1.00 0.00 H new ATOM 0 HE1 TYR A 40 -9.245 4.113 0.082 1.00 0.00 H new ATOM 0 HE2 TYR A 40 -8.468 1.957 -3.561 1.00 0.00 H new ATOM 0 HH TYR A 40 -9.075 4.034 -3.552 1.00 0.00 H new ATOM 596 N GLY A 41 -8.690 -2.838 2.726 1.00 0.00 N ATOM 597 CA GLY A 41 -8.452 -4.111 3.385 1.00 0.00 C ATOM 598 C GLY A 41 -6.964 -4.430 3.489 1.00 0.00 C ATOM 599 O GLY A 41 -6.579 -5.601 3.553 1.00 0.00 O ATOM 0 H GLY A 41 -8.878 -2.086 3.389 1.00 0.00 H new ATOM 0 HA2 GLY A 41 -8.889 -4.090 4.383 1.00 0.00 H new ATOM 0 HA3 GLY A 41 -8.955 -4.905 2.833 1.00 0.00 H new ATOM 603 N ILE A 42 -6.127 -3.400 3.551 1.00 0.00 N ATOM 604 CA ILE A 42 -4.674 -3.504 3.594 1.00 0.00 C ATOM 605 C ILE A 42 -4.296 -3.595 5.084 1.00 0.00 C ATOM 606 O ILE A 42 -5.023 -3.055 5.919 1.00 0.00 O ATOM 607 CB ILE A 42 -4.071 -2.224 2.953 1.00 0.00 C ATOM 608 CG1 ILE A 42 -4.699 -1.781 1.617 1.00 0.00 C ATOM 609 CG2 ILE A 42 -2.549 -2.357 2.778 1.00 0.00 C ATOM 610 CD1 ILE A 42 -4.538 -2.752 0.458 1.00 0.00 C ATOM 0 H ILE A 42 -6.455 -2.434 3.573 1.00 0.00 H new ATOM 0 HA ILE A 42 -4.298 -4.370 3.050 1.00 0.00 H new ATOM 0 HB ILE A 42 -4.316 -1.439 3.669 1.00 0.00 H new ATOM 0 HG12 ILE A 42 -5.763 -1.608 1.777 1.00 0.00 H new ATOM 0 HG13 ILE A 42 -4.260 -0.825 1.330 1.00 0.00 H new ATOM 0 HG21 ILE A 42 -2.154 -1.447 2.327 1.00 0.00 H new ATOM 0 HG22 ILE A 42 -2.083 -2.512 3.751 1.00 0.00 H new ATOM 0 HG23 ILE A 42 -2.330 -3.207 2.131 1.00 0.00 H new ATOM 0 HD11 ILE A 42 -5.017 -2.340 -0.431 1.00 0.00 H new ATOM 0 HD12 ILE A 42 -3.478 -2.909 0.259 1.00 0.00 H new ATOM 0 HD13 ILE A 42 -5.004 -3.704 0.713 1.00 0.00 H new ATOM 622 N PRO A 43 -3.202 -4.272 5.470 1.00 0.00 N ATOM 623 CA PRO A 43 -2.683 -4.174 6.828 1.00 0.00 C ATOM 624 C PRO A 43 -2.241 -2.741 7.100 1.00 0.00 C ATOM 625 O PRO A 43 -1.578 -2.140 6.254 1.00 0.00 O ATOM 626 CB PRO A 43 -1.481 -5.122 6.896 1.00 0.00 C ATOM 627 CG PRO A 43 -1.680 -6.049 5.702 1.00 0.00 C ATOM 628 CD PRO A 43 -2.407 -5.191 4.679 1.00 0.00 C ATOM 0 HA PRO A 43 -3.435 -4.440 7.571 1.00 0.00 H new ATOM 0 HB2 PRO A 43 -0.539 -4.578 6.828 1.00 0.00 H new ATOM 0 HB3 PRO A 43 -1.462 -5.677 7.834 1.00 0.00 H new ATOM 0 HG2 PRO A 43 -0.727 -6.409 5.314 1.00 0.00 H new ATOM 0 HG3 PRO A 43 -2.266 -6.927 5.973 1.00 0.00 H new ATOM 0 HD2 PRO A 43 -1.705 -4.657 4.039 1.00 0.00 H new ATOM 0 HD3 PRO A 43 -3.035 -5.798 4.027 1.00 0.00 H new ATOM 636 N HIS A 44 -2.525 -2.213 8.286 1.00 0.00 N ATOM 637 CA HIS A 44 -2.095 -0.884 8.703 1.00 0.00 C ATOM 638 C HIS A 44 -0.568 -0.820 8.682 1.00 0.00 C ATOM 639 O HIS A 44 -0.010 0.090 8.078 1.00 0.00 O ATOM 640 CB HIS A 44 -2.660 -0.582 10.093 1.00 0.00 C ATOM 641 CG HIS A 44 -2.704 0.874 10.464 1.00 0.00 C ATOM 642 ND1 HIS A 44 -3.853 1.610 10.607 1.00 0.00 N ATOM 643 CD2 HIS A 44 -1.652 1.662 10.848 1.00 0.00 C ATOM 644 CE1 HIS A 44 -3.498 2.829 11.044 1.00 0.00 C ATOM 645 NE2 HIS A 44 -2.171 2.907 11.223 1.00 0.00 N ATOM 0 H HIS A 44 -3.069 -2.704 8.995 1.00 0.00 H new ATOM 0 HA HIS A 44 -2.473 -0.126 8.017 1.00 0.00 H new ATOM 0 HB2 HIS A 44 -3.671 -0.986 10.152 1.00 0.00 H new ATOM 0 HB3 HIS A 44 -2.061 -1.111 10.834 1.00 0.00 H new ATOM 0 HD1 HIS A 44 -4.803 1.290 10.416 1.00 0.00 H new ATOM 0 HD2 HIS A 44 -0.611 1.375 10.859 1.00 0.00 H new ATOM 0 HE1 HIS A 44 -4.189 3.639 11.227 1.00 0.00 H new ATOM 653 N SER A 45 0.113 -1.811 9.266 1.00 0.00 N ATOM 654 CA SER A 45 1.567 -1.908 9.238 1.00 0.00 C ATOM 655 C SER A 45 2.145 -2.162 7.836 1.00 0.00 C ATOM 656 O SER A 45 3.356 -2.007 7.671 1.00 0.00 O ATOM 657 CB SER A 45 2.025 -2.989 10.229 1.00 0.00 C ATOM 658 OG SER A 45 2.099 -2.447 11.535 1.00 0.00 O ATOM 0 H SER A 45 -0.337 -2.572 9.774 1.00 0.00 H new ATOM 0 HA SER A 45 1.959 -0.936 9.538 1.00 0.00 H new ATOM 0 HB2 SER A 45 1.329 -3.827 10.213 1.00 0.00 H new ATOM 0 HB3 SER A 45 2.999 -3.378 9.932 1.00 0.00 H new ATOM 0 HG SER A 45 2.390 -3.142 12.162 1.00 0.00 H new ATOM 664 N THR A 46 1.366 -2.555 6.821 1.00 0.00 N ATOM 665 CA THR A 46 1.825 -2.427 5.441 1.00 0.00 C ATOM 666 C THR A 46 1.591 -0.983 4.978 1.00 0.00 C ATOM 667 O THR A 46 2.532 -0.327 4.537 1.00 0.00 O ATOM 668 CB THR A 46 1.111 -3.454 4.543 1.00 0.00 C ATOM 669 OG1 THR A 46 1.334 -4.788 4.977 1.00 0.00 O ATOM 670 CG2 THR A 46 1.543 -3.347 3.080 1.00 0.00 C ATOM 0 H THR A 46 0.434 -2.956 6.929 1.00 0.00 H new ATOM 0 HA THR A 46 2.892 -2.641 5.372 1.00 0.00 H new ATOM 0 HB THR A 46 0.050 -3.217 4.623 1.00 0.00 H new ATOM 0 HG1 THR A 46 1.001 -5.413 4.299 1.00 0.00 H new ATOM 0 HG21 THR A 46 1.011 -4.092 2.488 1.00 0.00 H new ATOM 0 HG22 THR A 46 1.310 -2.351 2.704 1.00 0.00 H new ATOM 0 HG23 THR A 46 2.616 -3.522 3.004 1.00 0.00 H new ATOM 678 N LEU A 47 0.349 -0.498 5.040 1.00 0.00 N ATOM 679 CA LEU A 47 -0.088 0.766 4.474 1.00 0.00 C ATOM 680 C LEU A 47 0.767 1.922 4.973 1.00 0.00 C ATOM 681 O LEU A 47 1.195 2.709 4.144 1.00 0.00 O ATOM 682 CB LEU A 47 -1.575 1.004 4.784 1.00 0.00 C ATOM 683 CG LEU A 47 -2.141 2.249 4.066 1.00 0.00 C ATOM 684 CD1 LEU A 47 -2.225 2.058 2.555 1.00 0.00 C ATOM 685 CD2 LEU A 47 -3.581 2.518 4.495 1.00 0.00 C ATOM 0 H LEU A 47 -0.406 -1.001 5.507 1.00 0.00 H new ATOM 0 HA LEU A 47 0.035 0.714 3.392 1.00 0.00 H new ATOM 0 HB2 LEU A 47 -2.149 0.126 4.487 1.00 0.00 H new ATOM 0 HB3 LEU A 47 -1.704 1.120 5.860 1.00 0.00 H new ATOM 0 HG LEU A 47 -1.462 3.060 4.329 1.00 0.00 H new ATOM 0 HD11 LEU A 47 -2.629 2.960 2.096 1.00 0.00 H new ATOM 0 HD12 LEU A 47 -1.229 1.863 2.157 1.00 0.00 H new ATOM 0 HD13 LEU A 47 -2.877 1.214 2.331 1.00 0.00 H new ATOM 0 HD21 LEU A 47 -3.957 3.400 3.976 1.00 0.00 H new ATOM 0 HD22 LEU A 47 -4.202 1.658 4.245 1.00 0.00 H new ATOM 0 HD23 LEU A 47 -3.614 2.689 5.571 1.00 0.00 H new ATOM 697 N GLU A 48 1.043 2.002 6.279 1.00 0.00 N ATOM 698 CA GLU A 48 1.938 2.984 6.890 1.00 0.00 C ATOM 699 C GLU A 48 3.225 3.046 6.072 1.00 0.00 C ATOM 700 O GLU A 48 3.462 4.022 5.363 1.00 0.00 O ATOM 701 CB GLU A 48 2.260 2.588 8.348 1.00 0.00 C ATOM 702 CG GLU A 48 1.338 3.261 9.366 1.00 0.00 C ATOM 703 CD GLU A 48 2.041 4.387 10.112 1.00 0.00 C ATOM 704 OE1 GLU A 48 2.044 5.530 9.594 1.00 0.00 O ATOM 705 OE2 GLU A 48 2.636 4.098 11.176 1.00 0.00 O ATOM 0 H GLU A 48 0.635 1.362 6.961 1.00 0.00 H new ATOM 0 HA GLU A 48 1.454 3.961 6.901 1.00 0.00 H new ATOM 0 HB2 GLU A 48 2.179 1.506 8.452 1.00 0.00 H new ATOM 0 HB3 GLU A 48 3.294 2.853 8.571 1.00 0.00 H new ATOM 0 HG2 GLU A 48 0.460 3.657 8.855 1.00 0.00 H new ATOM 0 HG3 GLU A 48 0.983 2.518 10.081 1.00 0.00 H new ATOM 712 N TYR A 49 4.024 1.977 6.143 1.00 0.00 N ATOM 713 CA TYR A 49 5.301 1.842 5.453 1.00 0.00 C ATOM 714 C TYR A 49 5.163 2.288 4.003 1.00 0.00 C ATOM 715 O TYR A 49 5.933 3.111 3.525 1.00 0.00 O ATOM 716 CB TYR A 49 5.751 0.370 5.529 1.00 0.00 C ATOM 717 CG TYR A 49 6.838 -0.012 4.544 1.00 0.00 C ATOM 718 CD1 TYR A 49 8.200 0.148 4.851 1.00 0.00 C ATOM 719 CD2 TYR A 49 6.463 -0.511 3.285 1.00 0.00 C ATOM 720 CE1 TYR A 49 9.178 -0.195 3.899 1.00 0.00 C ATOM 721 CE2 TYR A 49 7.433 -0.859 2.330 1.00 0.00 C ATOM 722 CZ TYR A 49 8.801 -0.697 2.632 1.00 0.00 C ATOM 723 OH TYR A 49 9.732 -1.025 1.695 1.00 0.00 O ATOM 0 H TYR A 49 3.788 1.157 6.702 1.00 0.00 H new ATOM 0 HA TYR A 49 6.050 2.475 5.930 1.00 0.00 H new ATOM 0 HB2 TYR A 49 6.106 0.165 6.539 1.00 0.00 H new ATOM 0 HB3 TYR A 49 4.885 -0.270 5.359 1.00 0.00 H new ATOM 0 HD1 TYR A 49 8.496 0.533 5.816 1.00 0.00 H new ATOM 0 HD2 TYR A 49 5.416 -0.629 3.048 1.00 0.00 H new ATOM 0 HE1 TYR A 49 10.224 -0.074 4.138 1.00 0.00 H new ATOM 0 HE2 TYR A 49 7.132 -1.249 1.369 1.00 0.00 H new ATOM 0 HH TYR A 49 9.283 -1.353 0.888 1.00 0.00 H new ATOM 733 N LYS A 50 4.178 1.749 3.290 1.00 0.00 N ATOM 734 CA LYS A 50 4.030 1.954 1.869 1.00 0.00 C ATOM 735 C LYS A 50 3.710 3.415 1.552 1.00 0.00 C ATOM 736 O LYS A 50 4.280 3.924 0.593 1.00 0.00 O ATOM 737 CB LYS A 50 2.939 0.995 1.395 1.00 0.00 C ATOM 738 CG LYS A 50 3.288 -0.492 1.374 1.00 0.00 C ATOM 739 CD LYS A 50 4.430 -0.846 0.421 1.00 0.00 C ATOM 740 CE LYS A 50 4.567 -2.375 0.373 1.00 0.00 C ATOM 741 NZ LYS A 50 5.431 -2.867 -0.721 1.00 0.00 N ATOM 0 H LYS A 50 3.457 1.152 3.696 1.00 0.00 H new ATOM 0 HA LYS A 50 4.960 1.743 1.340 1.00 0.00 H new ATOM 0 HB2 LYS A 50 2.067 1.130 2.035 1.00 0.00 H new ATOM 0 HB3 LYS A 50 2.643 1.288 0.388 1.00 0.00 H new ATOM 0 HG2 LYS A 50 3.558 -0.806 2.382 1.00 0.00 H new ATOM 0 HG3 LYS A 50 2.402 -1.059 1.090 1.00 0.00 H new ATOM 0 HD2 LYS A 50 4.228 -0.452 -0.575 1.00 0.00 H new ATOM 0 HD3 LYS A 50 5.361 -0.393 0.760 1.00 0.00 H new ATOM 0 HE2 LYS A 50 4.969 -2.724 1.324 1.00 0.00 H new ATOM 0 HE3 LYS A 50 3.576 -2.815 0.265 1.00 0.00 H new ATOM 0 HZ1 LYS A 50 5.475 -3.906 -0.689 1.00 0.00 H new ATOM 0 HZ2 LYS A 50 5.039 -2.565 -1.636 1.00 0.00 H new ATOM 0 HZ3 LYS A 50 6.388 -2.477 -0.609 1.00 0.00 H new ATOM 755 N VAL A 51 2.883 4.108 2.337 1.00 0.00 N ATOM 756 CA VAL A 51 2.689 5.553 2.235 1.00 0.00 C ATOM 757 C VAL A 51 4.025 6.255 2.483 1.00 0.00 C ATOM 758 O VAL A 51 4.442 7.078 1.674 1.00 0.00 O ATOM 759 CB VAL A 51 1.608 6.016 3.244 1.00 0.00 C ATOM 760 CG1 VAL A 51 1.428 7.536 3.310 1.00 0.00 C ATOM 761 CG2 VAL A 51 0.212 5.453 2.960 1.00 0.00 C ATOM 0 H VAL A 51 2.322 3.674 3.071 1.00 0.00 H new ATOM 0 HA VAL A 51 2.340 5.814 1.236 1.00 0.00 H new ATOM 0 HB VAL A 51 2.001 5.630 4.185 1.00 0.00 H new ATOM 0 HG11 VAL A 51 0.654 7.779 4.038 1.00 0.00 H new ATOM 0 HG12 VAL A 51 2.367 8.001 3.609 1.00 0.00 H new ATOM 0 HG13 VAL A 51 1.134 7.910 2.329 1.00 0.00 H new ATOM 0 HG21 VAL A 51 -0.489 5.822 3.709 1.00 0.00 H new ATOM 0 HG22 VAL A 51 -0.114 5.771 1.970 1.00 0.00 H new ATOM 0 HG23 VAL A 51 0.244 4.364 2.999 1.00 0.00 H new ATOM 771 N LYS A 52 4.701 5.945 3.590 1.00 0.00 N ATOM 772 CA LYS A 52 5.925 6.608 4.057 1.00 0.00 C ATOM 773 C LYS A 52 7.049 6.479 3.041 1.00 0.00 C ATOM 774 O LYS A 52 7.823 7.410 2.857 1.00 0.00 O ATOM 775 CB LYS A 52 6.268 6.024 5.440 1.00 0.00 C ATOM 776 CG LYS A 52 5.228 6.536 6.458 1.00 0.00 C ATOM 777 CD LYS A 52 4.807 5.498 7.507 1.00 0.00 C ATOM 778 CE LYS A 52 5.285 5.733 8.939 1.00 0.00 C ATOM 779 NZ LYS A 52 4.487 6.747 9.648 1.00 0.00 N ATOM 0 H LYS A 52 4.401 5.195 4.213 1.00 0.00 H new ATOM 0 HA LYS A 52 5.774 7.683 4.160 1.00 0.00 H new ATOM 0 HB2 LYS A 52 6.259 4.935 5.404 1.00 0.00 H new ATOM 0 HB3 LYS A 52 7.272 6.325 5.740 1.00 0.00 H new ATOM 0 HG2 LYS A 52 5.636 7.407 6.970 1.00 0.00 H new ATOM 0 HG3 LYS A 52 4.342 6.870 5.918 1.00 0.00 H new ATOM 0 HD2 LYS A 52 3.718 5.447 7.516 1.00 0.00 H new ATOM 0 HD3 LYS A 52 5.169 4.522 7.184 1.00 0.00 H new ATOM 0 HE2 LYS A 52 5.243 4.794 9.490 1.00 0.00 H new ATOM 0 HE3 LYS A 52 6.329 6.046 8.922 1.00 0.00 H new ATOM 0 HZ1 LYS A 52 4.811 6.817 10.634 1.00 0.00 H new ATOM 0 HZ2 LYS A 52 4.601 7.668 9.180 1.00 0.00 H new ATOM 0 HZ3 LYS A 52 3.484 6.473 9.632 1.00 0.00 H new ATOM 793 N GLU A 53 7.082 5.374 2.323 1.00 0.00 N ATOM 794 CA GLU A 53 7.934 5.124 1.185 1.00 0.00 C ATOM 795 C GLU A 53 7.461 5.952 -0.023 1.00 0.00 C ATOM 796 O GLU A 53 8.201 6.760 -0.594 1.00 0.00 O ATOM 797 CB GLU A 53 7.835 3.618 0.900 1.00 0.00 C ATOM 798 CG GLU A 53 8.709 2.665 1.723 1.00 0.00 C ATOM 799 CD GLU A 53 10.182 3.046 1.877 1.00 0.00 C ATOM 800 OE1 GLU A 53 10.493 3.932 2.703 1.00 0.00 O ATOM 801 OE2 GLU A 53 11.048 2.408 1.229 1.00 0.00 O ATOM 0 H GLU A 53 6.477 4.581 2.534 1.00 0.00 H new ATOM 0 HA GLU A 53 8.967 5.413 1.380 1.00 0.00 H new ATOM 0 HB2 GLU A 53 6.796 3.321 1.040 1.00 0.00 H new ATOM 0 HB3 GLU A 53 8.073 3.462 -0.152 1.00 0.00 H new ATOM 0 HG2 GLU A 53 8.274 2.578 2.719 1.00 0.00 H new ATOM 0 HG3 GLU A 53 8.659 1.677 1.266 1.00 0.00 H new ATOM 808 N ARG A 54 6.223 5.731 -0.473 1.00 0.00 N ATOM 809 CA ARG A 54 5.707 6.319 -1.710 1.00 0.00 C ATOM 810 C ARG A 54 5.560 7.841 -1.629 1.00 0.00 C ATOM 811 O ARG A 54 5.420 8.478 -2.677 1.00 0.00 O ATOM 812 CB ARG A 54 4.397 5.620 -2.126 1.00 0.00 C ATOM 813 CG ARG A 54 4.603 4.212 -2.697 1.00 0.00 C ATOM 814 CD ARG A 54 5.011 4.303 -4.171 1.00 0.00 C ATOM 815 NE ARG A 54 5.690 3.084 -4.633 1.00 0.00 N ATOM 816 CZ ARG A 54 5.763 2.660 -5.899 1.00 0.00 C ATOM 817 NH1 ARG A 54 5.129 3.271 -6.893 1.00 0.00 N ATOM 818 NH2 ARG A 54 6.497 1.589 -6.167 1.00 0.00 N ATOM 0 H ARG A 54 5.550 5.138 0.012 1.00 0.00 H new ATOM 0 HA ARG A 54 6.446 6.146 -2.493 1.00 0.00 H new ATOM 0 HB2 ARG A 54 3.738 5.558 -1.260 1.00 0.00 H new ATOM 0 HB3 ARG A 54 3.889 6.233 -2.870 1.00 0.00 H new ATOM 0 HG2 ARG A 54 5.372 3.689 -2.129 1.00 0.00 H new ATOM 0 HG3 ARG A 54 3.685 3.632 -2.600 1.00 0.00 H new ATOM 0 HD2 ARG A 54 4.125 4.478 -4.782 1.00 0.00 H new ATOM 0 HD3 ARG A 54 5.670 5.160 -4.312 1.00 0.00 H new ATOM 0 HE ARG A 54 6.147 2.510 -3.924 1.00 0.00 H new ATOM 0 HH11 ARG A 54 4.560 4.096 -6.704 1.00 0.00 H new ATOM 0 HH12 ARG A 54 5.211 2.915 -7.845 1.00 0.00 H new ATOM 0 HH21 ARG A 54 6.990 1.108 -5.415 1.00 0.00 H new ATOM 0 HH22 ARG A 54 6.568 1.246 -7.125 1.00 0.00 H new