USER MOD reduce.3.24.130724 H: found=0, std=0, add=328, rem=0, adj=13 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= -0.0328 K(o=-2.4,f=-3.5!) USER MOD Set 1.2: A 44 HIS : no HD1:sc= -2.32 K(o=-2.4,f=-1.4) USER MOD Single : A 14 TYR OH : rot 180:sc= 0 USER MOD Single : A 15 ASN : amide:sc= 0 X(o=0,f=-0.38) USER MOD Single : A 16 SER OG : rot 180:sc= 0 USER MOD Single : A 24 SER OG : rot 180:sc= 0 USER MOD Single : A 27 MET CE :methyl -169:sc= -0.703 (180deg=-0.848) 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 153:sc= -0.244 (180deg=-1.33) USER MOD Single : A 32 SER OG : rot 180:sc= 0 USER MOD Single : A 34 SER OG : rot 180:sc= 0.0187 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= -0.015 USER MOD Single : A 45 SER OG : rot 180:sc= 0 USER MOD Single : A 46 THR OG1 : rot 180: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+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 183 N TYR A 14 -4.917 -7.886 -1.302 1.00 0.00 N ATOM 184 CA TYR A 14 -5.072 -6.731 -2.160 1.00 0.00 C ATOM 185 C TYR A 14 -4.236 -6.944 -3.423 1.00 0.00 C ATOM 186 O TYR A 14 -3.099 -7.431 -3.373 1.00 0.00 O ATOM 187 CB TYR A 14 -4.679 -5.473 -1.377 1.00 0.00 C ATOM 188 CG TYR A 14 -3.274 -5.500 -0.793 1.00 0.00 C ATOM 189 CD1 TYR A 14 -2.187 -5.136 -1.602 1.00 0.00 C ATOM 190 CD2 TYR A 14 -3.043 -5.918 0.533 1.00 0.00 C ATOM 191 CE1 TYR A 14 -0.869 -5.289 -1.144 1.00 0.00 C ATOM 192 CE2 TYR A 14 -1.726 -6.082 1.003 1.00 0.00 C ATOM 193 CZ TYR A 14 -0.630 -5.814 0.147 1.00 0.00 C ATOM 194 OH TYR A 14 0.648 -6.078 0.543 1.00 0.00 O ATOM 0 HA TYR A 14 -6.107 -6.598 -2.476 1.00 0.00 H new ATOM 0 HB2 TYR A 14 -4.767 -4.609 -2.036 1.00 0.00 H new ATOM 0 HB3 TYR A 14 -5.392 -5.329 -0.565 1.00 0.00 H new ATOM 0 HD1 TYR A 14 -2.366 -4.734 -2.588 1.00 0.00 H new ATOM 0 HD2 TYR A 14 -3.878 -6.113 1.190 1.00 0.00 H new ATOM 0 HE1 TYR A 14 -0.040 -5.007 -1.776 1.00 0.00 H new ATOM 0 HE2 TYR A 14 -1.552 -6.412 2.016 1.00 0.00 H new ATOM 0 HH TYR A 14 0.641 -6.433 1.456 1.00 0.00 H new ATOM 204 N ASN A 15 -4.803 -6.564 -4.567 1.00 0.00 N ATOM 205 CA ASN A 15 -4.086 -6.550 -5.839 1.00 0.00 C ATOM 206 C ASN A 15 -2.997 -5.482 -5.780 1.00 0.00 C ATOM 207 O ASN A 15 -3.101 -4.535 -5.003 1.00 0.00 O ATOM 208 CB ASN A 15 -5.047 -6.276 -7.004 1.00 0.00 C ATOM 209 CG ASN A 15 -6.082 -7.381 -7.169 1.00 0.00 C ATOM 210 OD1 ASN A 15 -5.796 -8.562 -7.005 1.00 0.00 O ATOM 211 ND2 ASN A 15 -7.330 -7.040 -7.422 1.00 0.00 N ATOM 0 H ASN A 15 -5.773 -6.257 -4.637 1.00 0.00 H new ATOM 0 HA ASN A 15 -3.632 -7.526 -6.008 1.00 0.00 H new ATOM 0 HB2 ASN A 15 -5.555 -5.326 -6.837 1.00 0.00 H new ATOM 0 HB3 ASN A 15 -4.476 -6.174 -7.927 1.00 0.00 H new ATOM 0 HD21 ASN A 15 -8.053 -7.757 -7.481 1.00 0.00 H new ATOM 0 HD22 ASN A 15 -7.573 -6.059 -7.559 1.00 0.00 H new ATOM 218 N SER A 16 -1.969 -5.588 -6.618 1.00 0.00 N ATOM 219 CA SER A 16 -0.868 -4.622 -6.620 1.00 0.00 C ATOM 220 C SER A 16 -1.265 -3.229 -7.112 1.00 0.00 C ATOM 221 O SER A 16 -0.469 -2.295 -7.043 1.00 0.00 O ATOM 222 CB SER A 16 0.302 -5.186 -7.422 1.00 0.00 C ATOM 223 OG SER A 16 0.516 -6.540 -7.065 1.00 0.00 O ATOM 0 H SER A 16 -1.873 -6.334 -7.307 1.00 0.00 H new ATOM 0 HA SER A 16 -0.568 -4.477 -5.582 1.00 0.00 H new ATOM 0 HB2 SER A 16 0.094 -5.110 -8.489 1.00 0.00 H new ATOM 0 HB3 SER A 16 1.202 -4.602 -7.230 1.00 0.00 H new ATOM 0 HG SER A 16 1.266 -6.900 -7.582 1.00 0.00 H new ATOM 229 N GLU A 17 -2.491 -3.080 -7.604 1.00 0.00 N ATOM 230 CA GLU A 17 -3.106 -1.800 -7.910 1.00 0.00 C ATOM 231 C GLU A 17 -3.734 -1.248 -6.633 1.00 0.00 C ATOM 232 O GLU A 17 -3.457 -0.114 -6.265 1.00 0.00 O ATOM 233 CB GLU A 17 -4.158 -1.993 -9.014 1.00 0.00 C ATOM 234 CG GLU A 17 -3.534 -2.628 -10.263 1.00 0.00 C ATOM 235 CD GLU A 17 -2.457 -1.736 -10.887 1.00 0.00 C ATOM 236 OE1 GLU A 17 -2.781 -0.614 -11.328 1.00 0.00 O ATOM 237 OE2 GLU A 17 -1.278 -2.158 -10.942 1.00 0.00 O ATOM 0 H GLU A 17 -3.100 -3.873 -7.806 1.00 0.00 H new ATOM 0 HA GLU A 17 -2.364 -1.089 -8.273 1.00 0.00 H new ATOM 0 HB2 GLU A 17 -4.966 -2.625 -8.645 1.00 0.00 H new ATOM 0 HB3 GLU A 17 -4.599 -1.031 -9.273 1.00 0.00 H new ATOM 0 HG2 GLU A 17 -3.098 -3.592 -10.000 1.00 0.00 H new ATOM 0 HG3 GLU A 17 -4.314 -2.822 -10.999 1.00 0.00 H new ATOM 244 N ILE A 18 -4.531 -2.069 -5.939 1.00 0.00 N ATOM 245 CA ILE A 18 -5.310 -1.739 -4.743 1.00 0.00 C ATOM 246 C ILE A 18 -4.433 -1.089 -3.678 1.00 0.00 C ATOM 247 O ILE A 18 -4.882 -0.171 -2.996 1.00 0.00 O ATOM 248 CB ILE A 18 -5.977 -3.028 -4.200 1.00 0.00 C ATOM 249 CG1 ILE A 18 -7.038 -3.578 -5.173 1.00 0.00 C ATOM 250 CG2 ILE A 18 -6.569 -2.869 -2.789 1.00 0.00 C ATOM 251 CD1 ILE A 18 -8.386 -2.895 -4.991 1.00 0.00 C ATOM 0 H ILE A 18 -4.656 -3.043 -6.216 1.00 0.00 H new ATOM 0 HA ILE A 18 -6.083 -1.018 -5.009 1.00 0.00 H new ATOM 0 HB ILE A 18 -5.169 -3.755 -4.119 1.00 0.00 H new ATOM 0 HG12 ILE A 18 -6.696 -3.439 -6.199 1.00 0.00 H new ATOM 0 HG13 ILE A 18 -7.151 -4.651 -5.018 1.00 0.00 H new ATOM 0 HG21 ILE A 18 -7.019 -3.811 -2.475 1.00 0.00 H new ATOM 0 HG22 ILE A 18 -5.778 -2.594 -2.091 1.00 0.00 H new ATOM 0 HG23 ILE A 18 -7.330 -2.089 -2.800 1.00 0.00 H new ATOM 0 HD11 ILE A 18 -9.104 -3.313 -5.697 1.00 0.00 H new ATOM 0 HD12 ILE A 18 -8.741 -3.057 -3.973 1.00 0.00 H new ATOM 0 HD13 ILE A 18 -8.279 -1.826 -5.173 1.00 0.00 H new ATOM 263 N LEU A 19 -3.206 -1.580 -3.506 1.00 0.00 N ATOM 264 CA LEU A 19 -2.291 -0.999 -2.541 1.00 0.00 C ATOM 265 C LEU A 19 -2.009 0.465 -2.877 1.00 0.00 C ATOM 266 O LEU A 19 -2.061 1.320 -1.999 1.00 0.00 O ATOM 267 CB LEU A 19 -1.015 -1.847 -2.462 1.00 0.00 C ATOM 268 CG LEU A 19 0.074 -1.215 -1.584 1.00 0.00 C ATOM 269 CD1 LEU A 19 -0.397 -1.052 -0.130 1.00 0.00 C ATOM 270 CD2 LEU A 19 1.305 -2.122 -1.623 1.00 0.00 C ATOM 0 H LEU A 19 -2.830 -2.375 -4.023 1.00 0.00 H new ATOM 0 HA LEU A 19 -2.749 -1.005 -1.552 1.00 0.00 H new ATOM 0 HB2 LEU A 19 -1.264 -2.832 -2.068 1.00 0.00 H new ATOM 0 HB3 LEU A 19 -0.622 -1.996 -3.468 1.00 0.00 H new ATOM 0 HG LEU A 19 0.307 -0.222 -1.969 1.00 0.00 H new ATOM 0 HD11 LEU A 19 0.400 -0.602 0.462 1.00 0.00 H new ATOM 0 HD12 LEU A 19 -1.277 -0.410 -0.103 1.00 0.00 H new ATOM 0 HD13 LEU A 19 -0.648 -2.029 0.283 1.00 0.00 H new ATOM 0 HD21 LEU A 19 2.093 -1.692 -1.005 1.00 0.00 H new ATOM 0 HD22 LEU A 19 1.042 -3.109 -1.242 1.00 0.00 H new ATOM 0 HD23 LEU A 19 1.658 -2.212 -2.650 1.00 0.00 H new ATOM 282 N GLU A 20 -1.713 0.751 -4.140 1.00 0.00 N ATOM 283 CA GLU A 20 -1.385 2.083 -4.615 1.00 0.00 C ATOM 284 C GLU A 20 -2.615 2.992 -4.588 1.00 0.00 C ATOM 285 O GLU A 20 -2.489 4.164 -4.245 1.00 0.00 O ATOM 286 CB GLU A 20 -0.795 1.977 -6.023 1.00 0.00 C ATOM 287 CG GLU A 20 0.594 1.333 -6.014 1.00 0.00 C ATOM 288 CD GLU A 20 1.654 2.251 -5.407 1.00 0.00 C ATOM 289 OE1 GLU A 20 1.682 3.466 -5.730 1.00 0.00 O ATOM 290 OE2 GLU A 20 2.513 1.740 -4.656 1.00 0.00 O ATOM 0 H GLU A 20 -1.695 0.045 -4.876 1.00 0.00 H new ATOM 0 HA GLU A 20 -0.645 2.534 -3.954 1.00 0.00 H new ATOM 0 HB2 GLU A 20 -1.463 1.390 -6.653 1.00 0.00 H new ATOM 0 HB3 GLU A 20 -0.731 2.971 -6.465 1.00 0.00 H new ATOM 0 HG2 GLU A 20 0.557 0.401 -5.449 1.00 0.00 H new ATOM 0 HG3 GLU A 20 0.880 1.076 -7.034 1.00 0.00 H new ATOM 297 N GLU A 21 -3.811 2.463 -4.861 1.00 0.00 N ATOM 298 CA GLU A 21 -5.070 3.154 -4.675 1.00 0.00 C ATOM 299 C GLU A 21 -5.172 3.676 -3.250 1.00 0.00 C ATOM 300 O GLU A 21 -5.326 4.875 -3.026 1.00 0.00 O ATOM 301 CB GLU A 21 -6.219 2.214 -4.948 1.00 0.00 C ATOM 302 CG GLU A 21 -6.352 1.576 -6.318 1.00 0.00 C ATOM 303 CD GLU A 21 -6.699 2.592 -7.401 1.00 0.00 C ATOM 304 OE1 GLU A 21 -7.915 2.802 -7.601 1.00 0.00 O ATOM 305 OE2 GLU A 21 -5.778 3.119 -8.069 1.00 0.00 O ATOM 0 H GLU A 21 -3.923 1.517 -5.227 1.00 0.00 H new ATOM 0 HA GLU A 21 -5.116 3.992 -5.370 1.00 0.00 H new ATOM 0 HB2 GLU A 21 -6.163 1.408 -4.216 1.00 0.00 H new ATOM 0 HB3 GLU A 21 -7.142 2.760 -4.751 1.00 0.00 H new ATOM 0 HG2 GLU A 21 -5.417 1.078 -6.576 1.00 0.00 H new ATOM 0 HG3 GLU A 21 -7.124 0.807 -6.284 1.00 0.00 H new ATOM 312 N ALA A 22 -5.069 2.749 -2.298 1.00 0.00 N ATOM 313 CA ALA A 22 -5.192 2.979 -0.863 1.00 0.00 C ATOM 314 C ALA A 22 -4.094 3.880 -0.304 1.00 0.00 C ATOM 315 O ALA A 22 -4.216 4.374 0.817 1.00 0.00 O ATOM 316 CB ALA A 22 -5.153 1.627 -0.168 1.00 0.00 C ATOM 0 H ALA A 22 -4.889 1.770 -2.520 1.00 0.00 H new ATOM 0 HA ALA A 22 -6.133 3.497 -0.681 1.00 0.00 H new ATOM 0 HB1 ALA A 22 -5.243 1.769 0.909 1.00 0.00 H new ATOM 0 HB2 ALA A 22 -5.979 1.011 -0.523 1.00 0.00 H new ATOM 0 HB3 ALA A 22 -4.209 1.131 -0.391 1.00 0.00 H new ATOM 322 N ILE A 23 -3.031 4.099 -1.066 1.00 0.00 N ATOM 323 CA ILE A 23 -2.000 5.077 -0.753 1.00 0.00 C ATOM 324 C ILE A 23 -2.438 6.427 -1.314 1.00 0.00 C ATOM 325 O ILE A 23 -2.462 7.409 -0.571 1.00 0.00 O ATOM 326 CB ILE A 23 -0.662 4.551 -1.297 1.00 0.00 C ATOM 327 CG1 ILE A 23 -0.195 3.413 -0.368 1.00 0.00 C ATOM 328 CG2 ILE A 23 0.433 5.626 -1.412 1.00 0.00 C ATOM 329 CD1 ILE A 23 0.802 2.499 -1.062 1.00 0.00 C ATOM 0 H ILE A 23 -2.859 3.592 -1.934 1.00 0.00 H new ATOM 0 HA ILE A 23 -1.857 5.225 0.317 1.00 0.00 H new ATOM 0 HB ILE A 23 -0.829 4.201 -2.316 1.00 0.00 H new ATOM 0 HG12 ILE A 23 0.261 3.837 0.527 1.00 0.00 H new ATOM 0 HG13 ILE A 23 -1.057 2.831 -0.042 1.00 0.00 H new ATOM 0 HG21 ILE A 23 1.345 5.176 -1.803 1.00 0.00 H new ATOM 0 HG22 ILE A 23 0.099 6.414 -2.087 1.00 0.00 H new ATOM 0 HG23 ILE A 23 0.631 6.050 -0.428 1.00 0.00 H new ATOM 0 HD11 ILE A 23 1.109 1.709 -0.377 1.00 0.00 H new ATOM 0 HD12 ILE A 23 0.337 2.056 -1.943 1.00 0.00 H new ATOM 0 HD13 ILE A 23 1.675 3.076 -1.365 1.00 0.00 H new ATOM 341 N SER A 24 -2.843 6.473 -2.585 1.00 0.00 N ATOM 342 CA SER A 24 -3.282 7.668 -3.293 1.00 0.00 C ATOM 343 C SER A 24 -4.391 8.396 -2.525 1.00 0.00 C ATOM 344 O SER A 24 -4.320 9.619 -2.391 1.00 0.00 O ATOM 345 CB SER A 24 -3.715 7.249 -4.709 1.00 0.00 C ATOM 346 OG SER A 24 -3.653 8.295 -5.662 1.00 0.00 O ATOM 0 H SER A 24 -2.874 5.639 -3.171 1.00 0.00 H new ATOM 0 HA SER A 24 -2.465 8.385 -3.371 1.00 0.00 H new ATOM 0 HB2 SER A 24 -3.081 6.428 -5.044 1.00 0.00 H new ATOM 0 HB3 SER A 24 -4.735 6.868 -4.668 1.00 0.00 H new ATOM 0 HG SER A 24 -3.939 7.958 -6.537 1.00 0.00 H new ATOM 352 N VAL A 25 -5.370 7.673 -1.961 1.00 0.00 N ATOM 353 CA VAL A 25 -6.397 8.253 -1.097 1.00 0.00 C ATOM 354 C VAL A 25 -5.754 9.044 0.051 1.00 0.00 C ATOM 355 O VAL A 25 -5.973 10.244 0.183 1.00 0.00 O ATOM 356 CB VAL A 25 -7.416 7.192 -0.595 1.00 0.00 C ATOM 357 CG1 VAL A 25 -8.667 7.132 -1.469 1.00 0.00 C ATOM 358 CG2 VAL A 25 -6.867 5.800 -0.425 1.00 0.00 C ATOM 0 H VAL A 25 -5.468 6.667 -2.095 1.00 0.00 H new ATOM 0 HA VAL A 25 -6.977 8.956 -1.695 1.00 0.00 H new ATOM 0 HB VAL A 25 -7.672 7.550 0.402 1.00 0.00 H new ATOM 0 HG11 VAL A 25 -9.348 6.376 -1.078 1.00 0.00 H new ATOM 0 HG12 VAL A 25 -9.161 8.104 -1.464 1.00 0.00 H new ATOM 0 HG13 VAL A 25 -8.386 6.873 -2.490 1.00 0.00 H new ATOM 0 HG21 VAL A 25 -7.657 5.138 -0.072 1.00 0.00 H new ATOM 0 HG22 VAL A 25 -6.491 5.438 -1.382 1.00 0.00 H new ATOM 0 HG23 VAL A 25 -6.055 5.815 0.302 1.00 0.00 H new ATOM 368 N VAL A 26 -4.985 8.385 0.909 1.00 0.00 N ATOM 369 CA VAL A 26 -4.322 8.969 2.073 1.00 0.00 C ATOM 370 C VAL A 26 -3.477 10.170 1.637 1.00 0.00 C ATOM 371 O VAL A 26 -3.656 11.264 2.176 1.00 0.00 O ATOM 372 CB VAL A 26 -3.500 7.894 2.818 1.00 0.00 C ATOM 373 CG1 VAL A 26 -2.854 8.459 4.090 1.00 0.00 C ATOM 374 CG2 VAL A 26 -4.385 6.709 3.228 1.00 0.00 C ATOM 0 H VAL A 26 -4.797 7.387 0.810 1.00 0.00 H new ATOM 0 HA VAL A 26 -5.066 9.337 2.780 1.00 0.00 H new ATOM 0 HB VAL A 26 -2.725 7.565 2.126 1.00 0.00 H new ATOM 0 HG11 VAL A 26 -2.284 7.675 4.588 1.00 0.00 H new ATOM 0 HG12 VAL A 26 -2.187 9.280 3.826 1.00 0.00 H new ATOM 0 HG13 VAL A 26 -3.631 8.824 4.761 1.00 0.00 H new ATOM 0 HG21 VAL A 26 -3.781 5.967 3.750 1.00 0.00 H new ATOM 0 HG22 VAL A 26 -5.180 7.059 3.887 1.00 0.00 H new ATOM 0 HG23 VAL A 26 -4.824 6.258 2.338 1.00 0.00 H new ATOM 384 N MET A 27 -2.622 9.992 0.626 1.00 0.00 N ATOM 385 CA MET A 27 -1.744 11.028 0.107 1.00 0.00 C ATOM 386 C MET A 27 -2.530 12.267 -0.314 1.00 0.00 C ATOM 387 O MET A 27 -2.143 13.379 0.042 1.00 0.00 O ATOM 388 CB MET A 27 -0.948 10.495 -1.086 1.00 0.00 C ATOM 389 CG MET A 27 0.152 9.535 -0.652 1.00 0.00 C ATOM 390 SD MET A 27 1.237 9.095 -2.026 1.00 0.00 S ATOM 391 CE MET A 27 2.749 8.872 -1.072 1.00 0.00 C ATOM 0 H MET A 27 -2.524 9.101 0.139 1.00 0.00 H new ATOM 0 HA MET A 27 -1.059 11.313 0.906 1.00 0.00 H new ATOM 0 HB2 MET A 27 -1.623 9.986 -1.775 1.00 0.00 H new ATOM 0 HB3 MET A 27 -0.507 11.330 -1.630 1.00 0.00 H new ATOM 0 HG2 MET A 27 0.740 9.992 0.144 1.00 0.00 H new ATOM 0 HG3 MET A 27 -0.296 8.631 -0.239 1.00 0.00 H new ATOM 0 HE1 MET A 27 3.598 8.785 -1.750 1.00 0.00 H new ATOM 0 HE2 MET A 27 2.895 9.730 -0.416 1.00 0.00 H new ATOM 0 HE3 MET A 27 2.670 7.966 -0.472 1.00 0.00 H new ATOM 401 N SER A 28 -3.625 12.101 -1.056 1.00 0.00 N ATOM 402 CA SER A 28 -4.468 13.208 -1.487 1.00 0.00 C ATOM 403 C SER A 28 -5.372 13.756 -0.371 1.00 0.00 C ATOM 404 O SER A 28 -6.023 14.780 -0.587 1.00 0.00 O ATOM 405 CB SER A 28 -5.275 12.776 -2.714 1.00 0.00 C ATOM 406 OG SER A 28 -4.404 12.570 -3.822 1.00 0.00 O ATOM 0 H SER A 28 -3.951 11.189 -1.375 1.00 0.00 H new ATOM 0 HA SER A 28 -3.817 14.040 -1.754 1.00 0.00 H new ATOM 0 HB2 SER A 28 -5.822 11.859 -2.495 1.00 0.00 H new ATOM 0 HB3 SER A 28 -6.015 13.538 -2.959 1.00 0.00 H new ATOM 0 HG SER A 28 -4.928 12.292 -4.602 1.00 0.00 H new ATOM 412 N GLY A 29 -5.400 13.155 0.825 1.00 0.00 N ATOM 413 CA GLY A 29 -6.206 13.663 1.929 1.00 0.00 C ATOM 414 C GLY A 29 -7.628 13.117 1.919 1.00 0.00 C ATOM 415 O GLY A 29 -8.549 13.736 2.457 1.00 0.00 O ATOM 0 H GLY A 29 -4.869 12.313 1.048 1.00 0.00 H new ATOM 0 HA2 GLY A 29 -5.728 13.402 2.873 1.00 0.00 H new ATOM 0 HA3 GLY A 29 -6.239 14.751 1.879 1.00 0.00 H new ATOM 419 N LYS A 30 -7.848 11.975 1.268 1.00 0.00 N ATOM 420 CA LYS A 30 -9.171 11.374 1.197 1.00 0.00 C ATOM 421 C LYS A 30 -9.525 10.783 2.561 1.00 0.00 C ATOM 422 O LYS A 30 -10.694 10.750 2.938 1.00 0.00 O ATOM 423 CB LYS A 30 -9.188 10.338 0.070 1.00 0.00 C ATOM 424 CG LYS A 30 -8.752 10.913 -1.300 1.00 0.00 C ATOM 425 CD LYS A 30 -9.652 12.003 -1.863 1.00 0.00 C ATOM 426 CE LYS A 30 -11.008 11.379 -2.211 1.00 0.00 C ATOM 427 NZ LYS A 30 -11.990 12.383 -2.641 1.00 0.00 N ATOM 0 H LYS A 30 -7.121 11.449 0.782 1.00 0.00 H new ATOM 0 HA LYS A 30 -9.933 12.117 0.962 1.00 0.00 H new ATOM 0 HB2 LYS A 30 -8.528 9.512 0.336 1.00 0.00 H new ATOM 0 HB3 LYS A 30 -10.193 9.927 -0.020 1.00 0.00 H new ATOM 0 HG2 LYS A 30 -7.742 11.312 -1.203 1.00 0.00 H new ATOM 0 HG3 LYS A 30 -8.704 10.096 -2.020 1.00 0.00 H new ATOM 0 HD2 LYS A 30 -9.779 12.804 -1.135 1.00 0.00 H new ATOM 0 HD3 LYS A 30 -9.200 12.447 -2.750 1.00 0.00 H new ATOM 0 HE2 LYS A 30 -10.874 10.643 -3.003 1.00 0.00 H new ATOM 0 HE3 LYS A 30 -11.394 10.846 -1.342 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 -12.891 11.914 -2.865 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 -12.140 13.072 -1.876 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 -11.636 12.875 -3.486 1.00 0.00 H new ATOM 441 N MET A 31 -8.519 10.316 3.308 1.00 0.00 N ATOM 442 CA MET A 31 -8.668 9.679 4.607 1.00 0.00 C ATOM 443 C MET A 31 -7.321 9.594 5.333 1.00 0.00 C ATOM 444 O MET A 31 -6.312 10.041 4.785 1.00 0.00 O ATOM 445 CB MET A 31 -9.261 8.289 4.399 1.00 0.00 C ATOM 446 CG MET A 31 -8.459 7.338 3.531 1.00 0.00 C ATOM 447 SD MET A 31 -9.491 6.062 2.776 1.00 0.00 S ATOM 448 CE MET A 31 -10.466 7.054 1.651 1.00 0.00 C ATOM 0 H MET A 31 -7.546 10.377 3.008 1.00 0.00 H new ATOM 0 HA MET A 31 -9.334 10.274 5.232 1.00 0.00 H new ATOM 0 HB2 MET A 31 -9.399 7.826 5.376 1.00 0.00 H new ATOM 0 HB3 MET A 31 -10.251 8.402 3.958 1.00 0.00 H new ATOM 0 HG2 MET A 31 -7.953 7.903 2.748 1.00 0.00 H new ATOM 0 HG3 MET A 31 -7.684 6.865 4.134 1.00 0.00 H new ATOM 0 HE1 MET A 31 -10.783 6.441 0.807 1.00 0.00 H new ATOM 0 HE2 MET A 31 -11.344 7.437 2.171 1.00 0.00 H new ATOM 0 HE3 MET A 31 -9.866 7.889 1.288 1.00 0.00 H new ATOM 458 N SER A 32 -7.298 9.013 6.539 1.00 0.00 N ATOM 459 CA SER A 32 -6.082 8.634 7.265 1.00 0.00 C ATOM 460 C SER A 32 -5.641 7.218 6.880 1.00 0.00 C ATOM 461 O SER A 32 -6.426 6.482 6.276 1.00 0.00 O ATOM 462 CB SER A 32 -6.333 8.675 8.781 1.00 0.00 C ATOM 463 OG SER A 32 -7.293 9.649 9.161 1.00 0.00 O ATOM 0 H SER A 32 -8.151 8.787 7.051 1.00 0.00 H new ATOM 0 HA SER A 32 -5.299 9.344 6.999 1.00 0.00 H new ATOM 0 HB2 SER A 32 -6.669 7.693 9.114 1.00 0.00 H new ATOM 0 HB3 SER A 32 -5.393 8.881 9.293 1.00 0.00 H new ATOM 0 HG SER A 32 -7.413 9.628 10.133 1.00 0.00 H new ATOM 469 N VAL A 33 -4.444 6.801 7.311 1.00 0.00 N ATOM 470 CA VAL A 33 -3.949 5.434 7.140 1.00 0.00 C ATOM 471 C VAL A 33 -4.965 4.434 7.715 1.00 0.00 C ATOM 472 O VAL A 33 -5.471 3.607 6.961 1.00 0.00 O ATOM 473 CB VAL A 33 -2.525 5.270 7.730 1.00 0.00 C ATOM 474 CG1 VAL A 33 -2.007 3.840 7.577 1.00 0.00 C ATOM 475 CG2 VAL A 33 -1.497 6.180 7.039 1.00 0.00 C ATOM 0 H VAL A 33 -3.786 7.413 7.794 1.00 0.00 H new ATOM 0 HA VAL A 33 -3.851 5.217 6.076 1.00 0.00 H new ATOM 0 HB VAL A 33 -2.626 5.539 8.782 1.00 0.00 H new ATOM 0 HG11 VAL A 33 -1.006 3.768 8.003 1.00 0.00 H new ATOM 0 HG12 VAL A 33 -2.674 3.154 8.099 1.00 0.00 H new ATOM 0 HG13 VAL A 33 -1.971 3.577 6.520 1.00 0.00 H new ATOM 0 HG21 VAL A 33 -0.516 6.027 7.489 1.00 0.00 H new ATOM 0 HG22 VAL A 33 -1.452 5.937 5.977 1.00 0.00 H new ATOM 0 HG23 VAL A 33 -1.794 7.222 7.160 1.00 0.00 H new ATOM 485 N SER A 34 -5.324 4.509 9.004 1.00 0.00 N ATOM 486 CA SER A 34 -6.222 3.509 9.613 1.00 0.00 C ATOM 487 C SER A 34 -7.619 3.464 8.978 1.00 0.00 C ATOM 488 O SER A 34 -8.334 2.466 9.097 1.00 0.00 O ATOM 489 CB SER A 34 -6.344 3.712 11.131 1.00 0.00 C ATOM 490 OG SER A 34 -6.375 5.084 11.495 1.00 0.00 O ATOM 0 H SER A 34 -5.012 5.242 9.642 1.00 0.00 H new ATOM 0 HA SER A 34 -5.752 2.546 9.413 1.00 0.00 H new ATOM 0 HB2 SER A 34 -7.251 3.224 11.488 1.00 0.00 H new ATOM 0 HB3 SER A 34 -5.504 3.226 11.628 1.00 0.00 H new ATOM 0 HG SER A 34 -6.455 5.162 12.469 1.00 0.00 H new ATOM 496 N LYS A 35 -8.016 4.537 8.293 1.00 0.00 N ATOM 497 CA LYS A 35 -9.242 4.571 7.526 1.00 0.00 C ATOM 498 C LYS A 35 -9.020 3.763 6.250 1.00 0.00 C ATOM 499 O LYS A 35 -9.565 2.669 6.163 1.00 0.00 O ATOM 500 CB LYS A 35 -9.680 6.019 7.342 1.00 0.00 C ATOM 501 CG LYS A 35 -11.003 6.091 6.558 1.00 0.00 C ATOM 502 CD LYS A 35 -11.996 7.124 7.090 1.00 0.00 C ATOM 503 CE LYS A 35 -11.754 8.515 6.507 1.00 0.00 C ATOM 504 NZ LYS A 35 -12.707 9.515 7.014 1.00 0.00 N ATOM 0 H LYS A 35 -7.486 5.408 8.260 1.00 0.00 H new ATOM 0 HA LYS A 35 -10.082 4.098 8.034 1.00 0.00 H new ATOM 0 HB2 LYS A 35 -9.802 6.494 8.315 1.00 0.00 H new ATOM 0 HB3 LYS A 35 -8.906 6.574 6.811 1.00 0.00 H new ATOM 0 HG2 LYS A 35 -10.782 6.321 5.516 1.00 0.00 H new ATOM 0 HG3 LYS A 35 -11.475 5.109 6.575 1.00 0.00 H new ATOM 0 HD2 LYS A 35 -13.011 6.805 6.853 1.00 0.00 H new ATOM 0 HD3 LYS A 35 -11.922 7.170 8.177 1.00 0.00 H new ATOM 0 HE2 LYS A 35 -10.739 8.833 6.745 1.00 0.00 H new ATOM 0 HE3 LYS A 35 -11.827 8.467 5.420 1.00 0.00 H new ATOM 0 HZ1 LYS A 35 -12.499 10.440 6.587 1.00 0.00 H new ATOM 0 HZ2 LYS A 35 -13.675 9.229 6.765 1.00 0.00 H new ATOM 0 HZ3 LYS A 35 -12.621 9.583 8.048 1.00 0.00 H new ATOM 518 N ALA A 36 -8.232 4.244 5.280 1.00 0.00 N ATOM 519 CA ALA A 36 -7.934 3.515 4.045 1.00 0.00 C ATOM 520 C ALA A 36 -7.546 2.055 4.246 1.00 0.00 C ATOM 521 O ALA A 36 -8.014 1.230 3.472 1.00 0.00 O ATOM 522 CB ALA A 36 -6.795 4.203 3.284 1.00 0.00 C ATOM 0 H ALA A 36 -7.781 5.157 5.333 1.00 0.00 H new ATOM 0 HA ALA A 36 -8.868 3.529 3.482 1.00 0.00 H new ATOM 0 HB1 ALA A 36 -6.584 3.651 2.368 1.00 0.00 H new ATOM 0 HB2 ALA A 36 -7.088 5.222 3.034 1.00 0.00 H new ATOM 0 HB3 ALA A 36 -5.902 4.226 3.908 1.00 0.00 H new ATOM 528 N GLN A 37 -6.763 1.705 5.269 1.00 0.00 N ATOM 529 CA GLN A 37 -6.487 0.325 5.632 1.00 0.00 C ATOM 530 C GLN A 37 -7.792 -0.460 5.621 1.00 0.00 C ATOM 531 O GLN A 37 -7.897 -1.475 4.940 1.00 0.00 O ATOM 532 CB GLN A 37 -5.762 0.305 6.992 1.00 0.00 C ATOM 533 CG GLN A 37 -6.003 -0.961 7.844 1.00 0.00 C ATOM 534 CD GLN A 37 -6.674 -0.732 9.193 1.00 0.00 C ATOM 535 OE1 GLN A 37 -6.328 0.168 9.955 1.00 0.00 O ATOM 536 NE2 GLN A 37 -7.590 -1.614 9.558 1.00 0.00 N ATOM 0 H GLN A 37 -6.300 2.385 5.872 1.00 0.00 H new ATOM 0 HA GLN A 37 -5.825 -0.159 4.914 1.00 0.00 H new ATOM 0 HB2 GLN A 37 -4.691 0.408 6.817 1.00 0.00 H new ATOM 0 HB3 GLN A 37 -6.076 1.176 7.567 1.00 0.00 H new ATOM 0 HG2 GLN A 37 -6.616 -1.654 7.267 1.00 0.00 H new ATOM 0 HG3 GLN A 37 -5.044 -1.450 8.014 1.00 0.00 H new ATOM 0 HE21 GLN A 37 -7.868 -2.356 8.916 1.00 0.00 H new ATOM 0 HE22 GLN A 37 -8.018 -1.552 10.482 1.00 0.00 H new ATOM 545 N SER A 38 -8.782 0.003 6.375 1.00 0.00 N ATOM 546 CA SER A 38 -10.028 -0.702 6.535 1.00 0.00 C ATOM 547 C SER A 38 -10.875 -0.626 5.246 1.00 0.00 C ATOM 548 O SER A 38 -11.618 -1.561 4.945 1.00 0.00 O ATOM 549 CB SER A 38 -10.747 -0.068 7.728 1.00 0.00 C ATOM 550 OG SER A 38 -11.855 -0.825 8.168 1.00 0.00 O ATOM 0 H SER A 38 -8.733 0.882 6.890 1.00 0.00 H new ATOM 0 HA SER A 38 -9.857 -1.763 6.720 1.00 0.00 H new ATOM 0 HB2 SER A 38 -10.042 0.047 8.551 1.00 0.00 H new ATOM 0 HB3 SER A 38 -11.083 0.932 7.454 1.00 0.00 H new ATOM 0 HG SER A 38 -12.275 -0.376 8.931 1.00 0.00 H new ATOM 556 N ILE A 39 -10.783 0.472 4.477 1.00 0.00 N ATOM 557 CA ILE A 39 -11.554 0.683 3.241 1.00 0.00 C ATOM 558 C ILE A 39 -11.036 -0.205 2.093 1.00 0.00 C ATOM 559 O ILE A 39 -11.795 -0.564 1.188 1.00 0.00 O ATOM 560 CB ILE A 39 -11.591 2.190 2.860 1.00 0.00 C ATOM 561 CG1 ILE A 39 -12.207 3.004 4.022 1.00 0.00 C ATOM 562 CG2 ILE A 39 -12.363 2.444 1.548 1.00 0.00 C ATOM 563 CD1 ILE A 39 -12.690 4.405 3.661 1.00 0.00 C ATOM 0 H ILE A 39 -10.161 1.249 4.700 1.00 0.00 H new ATOM 0 HA ILE A 39 -12.583 0.376 3.426 1.00 0.00 H new ATOM 0 HB ILE A 39 -10.565 2.516 2.689 1.00 0.00 H new ATOM 0 HG12 ILE A 39 -13.048 2.443 4.429 1.00 0.00 H new ATOM 0 HG13 ILE A 39 -11.465 3.088 4.816 1.00 0.00 H new ATOM 0 HG21 ILE A 39 -12.360 3.511 1.325 1.00 0.00 H new ATOM 0 HG22 ILE A 39 -11.884 1.902 0.733 1.00 0.00 H new ATOM 0 HG23 ILE A 39 -13.391 2.099 1.658 1.00 0.00 H new ATOM 0 HD11 ILE A 39 -13.103 4.887 4.547 1.00 0.00 H new ATOM 0 HD12 ILE A 39 -11.853 4.993 3.285 1.00 0.00 H new ATOM 0 HD13 ILE A 39 -13.460 4.338 2.892 1.00 0.00 H new ATOM 575 N TYR A 40 -9.742 -0.517 2.084 1.00 0.00 N ATOM 576 CA TYR A 40 -9.043 -1.210 0.996 1.00 0.00 C ATOM 577 C TYR A 40 -8.541 -2.596 1.406 1.00 0.00 C ATOM 578 O TYR A 40 -8.112 -3.384 0.560 1.00 0.00 O ATOM 579 CB TYR A 40 -7.895 -0.324 0.505 1.00 0.00 C ATOM 580 CG TYR A 40 -8.341 0.896 -0.288 1.00 0.00 C ATOM 581 CD1 TYR A 40 -8.793 2.063 0.361 1.00 0.00 C ATOM 582 CD2 TYR A 40 -8.183 0.911 -1.684 1.00 0.00 C ATOM 583 CE1 TYR A 40 -9.138 3.216 -0.368 1.00 0.00 C ATOM 584 CE2 TYR A 40 -8.469 2.069 -2.411 1.00 0.00 C ATOM 585 CZ TYR A 40 -8.978 3.213 -1.774 1.00 0.00 C ATOM 586 OH TYR A 40 -9.294 4.298 -2.529 1.00 0.00 O ATOM 0 H TYR A 40 -9.125 -0.287 2.863 1.00 0.00 H new ATOM 0 HA TYR A 40 -9.751 -1.381 0.185 1.00 0.00 H new ATOM 0 HB2 TYR A 40 -7.315 0.009 1.366 1.00 0.00 H new ATOM 0 HB3 TYR A 40 -7.229 -0.923 -0.116 1.00 0.00 H new ATOM 0 HD1 TYR A 40 -8.876 2.072 1.438 1.00 0.00 H new ATOM 0 HD2 TYR A 40 -7.839 0.025 -2.197 1.00 0.00 H new ATOM 0 HE1 TYR A 40 -9.519 4.091 0.138 1.00 0.00 H new ATOM 0 HE2 TYR A 40 -8.297 2.085 -3.477 1.00 0.00 H new ATOM 0 HH TYR A 40 -9.114 4.104 -3.473 1.00 0.00 H new ATOM 596 N GLY A 41 -8.607 -2.914 2.694 1.00 0.00 N ATOM 597 CA GLY A 41 -8.281 -4.212 3.254 1.00 0.00 C ATOM 598 C GLY A 41 -6.778 -4.413 3.388 1.00 0.00 C ATOM 599 O GLY A 41 -6.307 -5.548 3.377 1.00 0.00 O ATOM 0 H GLY A 41 -8.902 -2.243 3.403 1.00 0.00 H new ATOM 0 HA2 GLY A 41 -8.749 -4.312 4.233 1.00 0.00 H new ATOM 0 HA3 GLY A 41 -8.697 -4.995 2.620 1.00 0.00 H new ATOM 603 N ILE A 42 -6.012 -3.333 3.471 1.00 0.00 N ATOM 604 CA ILE A 42 -4.558 -3.364 3.524 1.00 0.00 C ATOM 605 C ILE A 42 -4.199 -3.433 5.012 1.00 0.00 C ATOM 606 O ILE A 42 -4.813 -2.702 5.787 1.00 0.00 O ATOM 607 CB ILE A 42 -3.987 -2.061 2.915 1.00 0.00 C ATOM 608 CG1 ILE A 42 -4.644 -1.588 1.608 1.00 0.00 C ATOM 609 CG2 ILE A 42 -2.459 -2.195 2.770 1.00 0.00 C ATOM 610 CD1 ILE A 42 -4.329 -2.411 0.368 1.00 0.00 C ATOM 0 H ILE A 42 -6.395 -2.388 3.504 1.00 0.00 H new ATOM 0 HA ILE A 42 -4.150 -4.207 2.966 1.00 0.00 H new ATOM 0 HB ILE A 42 -4.237 -1.267 3.619 1.00 0.00 H new ATOM 0 HG12 ILE A 42 -5.725 -1.580 1.750 1.00 0.00 H new ATOM 0 HG13 ILE A 42 -4.339 -0.558 1.423 1.00 0.00 H new ATOM 0 HG21 ILE A 42 -2.052 -1.279 2.341 1.00 0.00 H new ATOM 0 HG22 ILE A 42 -2.014 -2.365 3.750 1.00 0.00 H new ATOM 0 HG23 ILE A 42 -2.228 -3.036 2.116 1.00 0.00 H new ATOM 0 HD11 ILE A 42 -4.846 -1.985 -0.492 1.00 0.00 H new ATOM 0 HD12 ILE A 42 -3.254 -2.400 0.187 1.00 0.00 H new ATOM 0 HD13 ILE A 42 -4.661 -3.438 0.519 1.00 0.00 H new ATOM 622 N PRO A 43 -3.209 -4.236 5.442 1.00 0.00 N ATOM 623 CA PRO A 43 -2.685 -4.136 6.799 1.00 0.00 C ATOM 624 C PRO A 43 -2.232 -2.708 7.071 1.00 0.00 C ATOM 625 O PRO A 43 -1.544 -2.124 6.233 1.00 0.00 O ATOM 626 CB PRO A 43 -1.472 -5.069 6.860 1.00 0.00 C ATOM 627 CG PRO A 43 -1.662 -6.008 5.680 1.00 0.00 C ATOM 628 CD PRO A 43 -2.448 -5.193 4.661 1.00 0.00 C ATOM 0 HA PRO A 43 -3.441 -4.405 7.536 1.00 0.00 H new ATOM 0 HB2 PRO A 43 -0.538 -4.513 6.780 1.00 0.00 H new ATOM 0 HB3 PRO A 43 -1.438 -5.616 7.802 1.00 0.00 H new ATOM 0 HG2 PRO A 43 -0.704 -6.332 5.274 1.00 0.00 H new ATOM 0 HG3 PRO A 43 -2.205 -6.907 5.972 1.00 0.00 H new ATOM 0 HD2 PRO A 43 -1.781 -4.689 3.962 1.00 0.00 H new ATOM 0 HD3 PRO A 43 -3.106 -5.831 4.070 1.00 0.00 H new ATOM 636 N HIS A 44 -2.536 -2.163 8.247 1.00 0.00 N ATOM 637 CA HIS A 44 -2.092 -0.823 8.605 1.00 0.00 C ATOM 638 C HIS A 44 -0.561 -0.776 8.577 1.00 0.00 C ATOM 639 O HIS A 44 -0.001 0.148 8.000 1.00 0.00 O ATOM 640 CB HIS A 44 -2.675 -0.448 9.969 1.00 0.00 C ATOM 641 CG HIS A 44 -2.523 0.980 10.388 1.00 0.00 C ATOM 642 ND1 HIS A 44 -3.514 1.769 10.919 1.00 0.00 N ATOM 643 CD2 HIS A 44 -1.348 1.656 10.499 1.00 0.00 C ATOM 644 CE1 HIS A 44 -2.937 2.912 11.335 1.00 0.00 C ATOM 645 NE2 HIS A 44 -1.618 2.887 11.101 1.00 0.00 N ATOM 0 H HIS A 44 -3.088 -2.631 8.966 1.00 0.00 H new ATOM 0 HA HIS A 44 -2.451 -0.086 7.887 1.00 0.00 H new ATOM 0 HB2 HIS A 44 -3.737 -0.692 9.965 1.00 0.00 H new ATOM 0 HB3 HIS A 44 -2.207 -1.078 10.725 1.00 0.00 H new ATOM 0 HD2 HIS A 44 -0.379 1.304 10.179 1.00 0.00 H new ATOM 0 HE1 HIS A 44 -3.464 3.735 11.794 1.00 0.00 H new ATOM 0 HE2 HIS A 44 -0.945 3.621 11.319 1.00 0.00 H new ATOM 653 N SER A 45 0.121 -1.783 9.125 1.00 0.00 N ATOM 654 CA SER A 45 1.577 -1.860 9.120 1.00 0.00 C ATOM 655 C SER A 45 2.180 -2.181 7.743 1.00 0.00 C ATOM 656 O SER A 45 3.403 -2.127 7.599 1.00 0.00 O ATOM 657 CB SER A 45 2.014 -2.872 10.184 1.00 0.00 C ATOM 658 OG SER A 45 1.476 -2.481 11.435 1.00 0.00 O ATOM 0 H SER A 45 -0.328 -2.573 9.588 1.00 0.00 H new ATOM 0 HA SER A 45 1.966 -0.870 9.360 1.00 0.00 H new ATOM 0 HB2 SER A 45 1.667 -3.871 9.920 1.00 0.00 H new ATOM 0 HB3 SER A 45 3.102 -2.916 10.238 1.00 0.00 H new ATOM 0 HG SER A 45 1.748 -3.123 12.123 1.00 0.00 H new ATOM 664 N THR A 46 1.387 -2.500 6.712 1.00 0.00 N ATOM 665 CA THR A 46 1.830 -2.307 5.334 1.00 0.00 C ATOM 666 C THR A 46 1.580 -0.864 4.909 1.00 0.00 C ATOM 667 O THR A 46 2.505 -0.188 4.473 1.00 0.00 O ATOM 668 CB THR A 46 1.155 -3.348 4.427 1.00 0.00 C ATOM 669 OG1 THR A 46 1.557 -4.647 4.820 1.00 0.00 O ATOM 670 CG2 THR A 46 1.490 -3.183 2.945 1.00 0.00 C ATOM 0 H THR A 46 0.448 -2.888 6.808 1.00 0.00 H new ATOM 0 HA THR A 46 2.904 -2.469 5.245 1.00 0.00 H new ATOM 0 HB THR A 46 0.082 -3.197 4.543 1.00 0.00 H new ATOM 0 HG1 THR A 46 1.126 -5.311 4.243 1.00 0.00 H new ATOM 0 HG21 THR A 46 0.978 -3.953 2.368 1.00 0.00 H new ATOM 0 HG22 THR A 46 1.165 -2.199 2.606 1.00 0.00 H new ATOM 0 HG23 THR A 46 2.566 -3.279 2.802 1.00 0.00 H new ATOM 678 N LEU A 47 0.346 -0.387 5.024 1.00 0.00 N ATOM 679 CA LEU A 47 -0.098 0.878 4.490 1.00 0.00 C ATOM 680 C LEU A 47 0.748 2.041 5.000 1.00 0.00 C ATOM 681 O LEU A 47 1.118 2.886 4.199 1.00 0.00 O ATOM 682 CB LEU A 47 -1.572 1.088 4.833 1.00 0.00 C ATOM 683 CG LEU A 47 -2.173 2.268 4.053 1.00 0.00 C ATOM 684 CD1 LEU A 47 -2.299 1.975 2.562 1.00 0.00 C ATOM 685 CD2 LEU A 47 -3.600 2.526 4.518 1.00 0.00 C ATOM 0 H LEU A 47 -0.393 -0.895 5.510 1.00 0.00 H new ATOM 0 HA LEU A 47 0.022 0.851 3.407 1.00 0.00 H new ATOM 0 HB2 LEU A 47 -2.131 0.180 4.608 1.00 0.00 H new ATOM 0 HB3 LEU A 47 -1.675 1.269 5.903 1.00 0.00 H new ATOM 0 HG LEU A 47 -1.503 3.110 4.229 1.00 0.00 H new ATOM 0 HD11 LEU A 47 -2.729 2.840 2.056 1.00 0.00 H new ATOM 0 HD12 LEU A 47 -1.313 1.765 2.148 1.00 0.00 H new ATOM 0 HD13 LEU A 47 -2.946 1.110 2.415 1.00 0.00 H new ATOM 0 HD21 LEU A 47 -4.019 3.364 3.960 1.00 0.00 H new ATOM 0 HD22 LEU A 47 -4.205 1.636 4.345 1.00 0.00 H new ATOM 0 HD23 LEU A 47 -3.599 2.763 5.582 1.00 0.00 H new ATOM 697 N GLU A 48 1.090 2.074 6.299 1.00 0.00 N ATOM 698 CA GLU A 48 2.013 3.050 6.872 1.00 0.00 C ATOM 699 C GLU A 48 3.286 3.042 6.032 1.00 0.00 C ATOM 700 O GLU A 48 3.522 3.995 5.289 1.00 0.00 O ATOM 701 CB GLU A 48 2.371 2.704 8.336 1.00 0.00 C ATOM 702 CG GLU A 48 1.417 3.334 9.337 1.00 0.00 C ATOM 703 CD GLU A 48 1.834 3.109 10.792 1.00 0.00 C ATOM 704 OE1 GLU A 48 1.847 1.953 11.268 1.00 0.00 O ATOM 705 OE2 GLU A 48 2.070 4.111 11.509 1.00 0.00 O ATOM 0 H GLU A 48 0.725 1.412 6.984 1.00 0.00 H new ATOM 0 HA GLU A 48 1.538 4.031 6.868 1.00 0.00 H new ATOM 0 HB2 GLU A 48 2.361 1.621 8.462 1.00 0.00 H new ATOM 0 HB3 GLU A 48 3.386 3.040 8.547 1.00 0.00 H new ATOM 0 HG2 GLU A 48 1.355 4.405 9.145 1.00 0.00 H new ATOM 0 HG3 GLU A 48 0.418 2.924 9.185 1.00 0.00 H new ATOM 712 N TYR A 49 4.063 1.961 6.128 1.00 0.00 N ATOM 713 CA TYR A 49 5.356 1.767 5.484 1.00 0.00 C ATOM 714 C TYR A 49 5.286 2.235 4.040 1.00 0.00 C ATOM 715 O TYR A 49 6.149 2.980 3.593 1.00 0.00 O ATOM 716 CB TYR A 49 5.728 0.269 5.583 1.00 0.00 C ATOM 717 CG TYR A 49 6.791 -0.264 4.632 1.00 0.00 C ATOM 718 CD1 TYR A 49 6.419 -0.623 3.329 1.00 0.00 C ATOM 719 CD2 TYR A 49 8.118 -0.482 5.042 1.00 0.00 C ATOM 720 CE1 TYR A 49 7.337 -1.178 2.427 1.00 0.00 C ATOM 721 CE2 TYR A 49 9.052 -1.061 4.159 1.00 0.00 C ATOM 722 CZ TYR A 49 8.662 -1.413 2.847 1.00 0.00 C ATOM 723 OH TYR A 49 9.519 -2.046 2.003 1.00 0.00 O ATOM 0 H TYR A 49 3.788 1.155 6.689 1.00 0.00 H new ATOM 0 HA TYR A 49 6.128 2.355 5.980 1.00 0.00 H new ATOM 0 HB2 TYR A 49 6.062 0.074 6.602 1.00 0.00 H new ATOM 0 HB3 TYR A 49 4.819 -0.312 5.429 1.00 0.00 H new ATOM 0 HD1 TYR A 49 5.398 -0.468 3.012 1.00 0.00 H new ATOM 0 HD2 TYR A 49 8.424 -0.204 6.040 1.00 0.00 H new ATOM 0 HE1 TYR A 49 7.032 -1.423 1.420 1.00 0.00 H new ATOM 0 HE2 TYR A 49 10.067 -1.236 4.485 1.00 0.00 H new ATOM 0 HH TYR A 49 10.395 -2.135 2.433 1.00 0.00 H new ATOM 733 N LYS A 50 4.253 1.808 3.316 1.00 0.00 N ATOM 734 CA LYS A 50 4.078 2.047 1.905 1.00 0.00 C ATOM 735 C LYS A 50 3.793 3.524 1.619 1.00 0.00 C ATOM 736 O LYS A 50 4.464 4.076 0.752 1.00 0.00 O ATOM 737 CB LYS A 50 2.972 1.102 1.415 1.00 0.00 C ATOM 738 CG LYS A 50 3.329 -0.390 1.366 1.00 0.00 C ATOM 739 CD LYS A 50 4.474 -0.695 0.396 1.00 0.00 C ATOM 740 CE LYS A 50 4.608 -2.204 0.189 1.00 0.00 C ATOM 741 NZ LYS A 50 5.363 -2.553 -1.035 1.00 0.00 N ATOM 0 H LYS A 50 3.491 1.266 3.723 1.00 0.00 H new ATOM 0 HA LYS A 50 4.994 1.833 1.354 1.00 0.00 H new ATOM 0 HB2 LYS A 50 2.104 1.226 2.062 1.00 0.00 H new ATOM 0 HB3 LYS A 50 2.671 1.416 0.415 1.00 0.00 H new ATOM 0 HG2 LYS A 50 3.606 -0.725 2.365 1.00 0.00 H new ATOM 0 HG3 LYS A 50 2.448 -0.960 1.072 1.00 0.00 H new ATOM 0 HD2 LYS A 50 4.290 -0.205 -0.560 1.00 0.00 H new ATOM 0 HD3 LYS A 50 5.408 -0.291 0.787 1.00 0.00 H new ATOM 0 HE2 LYS A 50 5.106 -2.641 1.054 1.00 0.00 H new ATOM 0 HE3 LYS A 50 3.614 -2.648 0.136 1.00 0.00 H new ATOM 0 HZ1 LYS A 50 5.422 -3.588 -1.123 1.00 0.00 H new ATOM 0 HZ2 LYS A 50 4.876 -2.162 -1.867 1.00 0.00 H new ATOM 0 HZ3 LYS A 50 6.322 -2.155 -0.976 1.00 0.00 H new ATOM 755 N VAL A 51 2.860 4.181 2.315 1.00 0.00 N ATOM 756 CA VAL A 51 2.640 5.625 2.196 1.00 0.00 C ATOM 757 C VAL A 51 3.962 6.348 2.482 1.00 0.00 C ATOM 758 O VAL A 51 4.393 7.191 1.701 1.00 0.00 O ATOM 759 CB VAL A 51 1.526 6.073 3.174 1.00 0.00 C ATOM 760 CG1 VAL A 51 1.346 7.595 3.230 1.00 0.00 C ATOM 761 CG2 VAL A 51 0.140 5.514 2.833 1.00 0.00 C ATOM 0 H VAL A 51 2.234 3.725 2.979 1.00 0.00 H new ATOM 0 HA VAL A 51 2.312 5.877 1.188 1.00 0.00 H new ATOM 0 HB VAL A 51 1.878 5.678 4.127 1.00 0.00 H new ATOM 0 HG11 VAL A 51 0.551 7.842 3.933 1.00 0.00 H new ATOM 0 HG12 VAL A 51 2.276 8.060 3.557 1.00 0.00 H new ATOM 0 HG13 VAL A 51 1.083 7.967 2.240 1.00 0.00 H new ATOM 0 HG21 VAL A 51 -0.586 5.872 3.563 1.00 0.00 H new ATOM 0 HG22 VAL A 51 -0.152 5.847 1.837 1.00 0.00 H new ATOM 0 HG23 VAL A 51 0.171 4.425 2.857 1.00 0.00 H new ATOM 771 N LYS A 52 4.595 6.012 3.605 1.00 0.00 N ATOM 772 CA LYS A 52 5.786 6.650 4.167 1.00 0.00 C ATOM 773 C LYS A 52 6.971 6.512 3.230 1.00 0.00 C ATOM 774 O LYS A 52 7.781 7.426 3.143 1.00 0.00 O ATOM 775 CB LYS A 52 6.010 6.045 5.567 1.00 0.00 C ATOM 776 CG LYS A 52 4.910 6.576 6.506 1.00 0.00 C ATOM 777 CD LYS A 52 4.457 5.605 7.606 1.00 0.00 C ATOM 778 CE LYS A 52 4.822 5.998 9.036 1.00 0.00 C ATOM 779 NZ LYS A 52 6.274 5.924 9.270 1.00 0.00 N ATOM 0 H LYS A 52 4.269 5.238 4.184 1.00 0.00 H new ATOM 0 HA LYS A 52 5.654 7.726 4.276 1.00 0.00 H new ATOM 0 HB2 LYS A 52 5.976 4.957 5.520 1.00 0.00 H new ATOM 0 HB3 LYS A 52 6.996 6.317 5.945 1.00 0.00 H new ATOM 0 HG2 LYS A 52 5.269 7.491 6.978 1.00 0.00 H new ATOM 0 HG3 LYS A 52 4.042 6.847 5.905 1.00 0.00 H new ATOM 0 HD2 LYS A 52 3.374 5.497 7.545 1.00 0.00 H new ATOM 0 HD3 LYS A 52 4.887 4.625 7.398 1.00 0.00 H new ATOM 0 HE2 LYS A 52 4.473 7.011 9.235 1.00 0.00 H new ATOM 0 HE3 LYS A 52 4.307 5.340 9.736 1.00 0.00 H new ATOM 0 HZ1 LYS A 52 6.482 6.198 10.251 1.00 0.00 H new ATOM 0 HZ2 LYS A 52 6.603 4.951 9.105 1.00 0.00 H new ATOM 0 HZ3 LYS A 52 6.764 6.570 8.619 1.00 0.00 H new ATOM 793 N GLU A 53 7.035 5.411 2.497 1.00 0.00 N ATOM 794 CA GLU A 53 8.017 5.175 1.465 1.00 0.00 C ATOM 795 C GLU A 53 7.711 6.060 0.264 1.00 0.00 C ATOM 796 O GLU A 53 8.535 6.859 -0.190 1.00 0.00 O ATOM 797 CB GLU A 53 8.040 3.688 1.086 1.00 0.00 C ATOM 798 CG GLU A 53 9.165 2.898 1.772 1.00 0.00 C ATOM 799 CD GLU A 53 10.609 3.255 1.373 1.00 0.00 C ATOM 800 OE1 GLU A 53 11.016 4.441 1.422 1.00 0.00 O ATOM 801 OE2 GLU A 53 11.396 2.303 1.156 1.00 0.00 O ATOM 0 H GLU A 53 6.382 4.636 2.612 1.00 0.00 H new ATOM 0 HA GLU A 53 9.010 5.432 1.833 1.00 0.00 H new ATOM 0 HB2 GLU A 53 7.081 3.240 1.347 1.00 0.00 H new ATOM 0 HB3 GLU A 53 8.151 3.598 0.005 1.00 0.00 H new ATOM 0 HG2 GLU A 53 9.067 3.034 2.849 1.00 0.00 H new ATOM 0 HG3 GLU A 53 9.009 1.839 1.569 1.00 0.00 H new ATOM 808 N ARG A 54 6.493 5.929 -0.267 1.00 0.00 N ATOM 809 CA ARG A 54 6.071 6.618 -1.481 1.00 0.00 C ATOM 810 C ARG A 54 6.092 8.136 -1.319 1.00 0.00 C ATOM 811 O ARG A 54 6.215 8.838 -2.319 1.00 0.00 O ATOM 812 CB ARG A 54 4.705 6.080 -1.934 1.00 0.00 C ATOM 813 CG ARG A 54 4.799 4.608 -2.401 1.00 0.00 C ATOM 814 CD ARG A 54 4.373 4.399 -3.860 1.00 0.00 C ATOM 815 NE ARG A 54 5.381 3.690 -4.661 1.00 0.00 N ATOM 816 CZ ARG A 54 5.336 3.515 -5.985 1.00 0.00 C ATOM 817 NH1 ARG A 54 4.256 3.831 -6.684 1.00 0.00 N ATOM 818 NH2 ARG A 54 6.401 3.046 -6.619 1.00 0.00 N ATOM 0 H ARG A 54 5.769 5.336 0.139 1.00 0.00 H new ATOM 0 HA ARG A 54 6.791 6.407 -2.272 1.00 0.00 H new ATOM 0 HB2 ARG A 54 3.992 6.157 -1.113 1.00 0.00 H new ATOM 0 HB3 ARG A 54 4.322 6.697 -2.747 1.00 0.00 H new ATOM 0 HG2 ARG A 54 5.825 4.261 -2.277 1.00 0.00 H new ATOM 0 HG3 ARG A 54 4.174 3.990 -1.756 1.00 0.00 H new ATOM 0 HD2 ARG A 54 3.439 3.837 -3.882 1.00 0.00 H new ATOM 0 HD3 ARG A 54 4.172 5.369 -4.316 1.00 0.00 H new ATOM 0 HE ARG A 54 6.182 3.299 -4.165 1.00 0.00 H new ATOM 0 HH11 ARG A 54 3.438 4.216 -6.212 1.00 0.00 H new ATOM 0 HH12 ARG A 54 4.243 3.689 -7.694 1.00 0.00 H new ATOM 0 HH21 ARG A 54 7.248 2.821 -6.096 1.00 0.00 H new ATOM 0 HH22 ARG A 54 6.374 2.910 -7.630 1.00 0.00 H new