USER MOD reduce.3.24.130724 H: found=0, std=0, add=316, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 317 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 Single : A 18 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 19 GLN : amide:sc= -0.0436 X(o=-0.044,f=-0.18) USER MOD Single : A 22 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 26 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 28 LYS NZ :NH3+ 173:sc= 0.961 (180deg=0.919) USER MOD Single : A 32 SER OG : rot 180:sc= 0 USER MOD Single : A 33 ASN : amide:sc=-0.000282 K(o=-0.00028,f=-0.99) USER MOD Single : A 35 SER OG : rot 180:sc= 0.0586 USER MOD Single : A 38 GLN : amide:sc= 0 K(o=0,f=-1.5) USER MOD Single : A 40 MET CE :methyl -112:sc= -0.55 (180deg=-1.53) USER MOD Single : A 41 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 42 MET CE :methyl -166:sc= -0.138 (180deg=-0.551) USER MOD Single : A 45 ASN : amide:sc= -0.0256 K(o=-0.026,f=-1.2!) USER MOD Single : A 49 TYR OH : rot 180:sc= 0 USER MOD Single : A 50 SER OG : rot -91:sc= 0.228 USER MOD Single : A 54 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 105 N ALA A 17 4.307 2.578 -4.238 1.00 49.53 N ATOM 106 CA ALA A 17 3.720 1.450 -4.952 1.00 50.07 C ATOM 107 C ALA A 17 4.535 1.098 -6.190 1.00 50.51 C ATOM 108 O ALA A 17 4.795 -0.074 -6.461 1.00 49.49 O ATOM 109 CB ALA A 17 2.279 1.757 -5.333 1.00 49.73 C ATOM 0 HA ALA A 17 3.731 0.587 -4.287 1.00 50.07 H new ATOM 0 HB1 ALA A 17 1.854 0.906 -5.865 1.00 49.73 H new ATOM 0 HB2 ALA A 17 1.697 1.948 -4.431 1.00 49.73 H new ATOM 0 HB3 ALA A 17 2.252 2.637 -5.976 1.00 49.73 H new ATOM 115 N LYS A 18 4.936 2.120 -6.939 1.00 49.53 N ATOM 116 CA LYS A 18 5.758 1.923 -8.127 1.00 50.07 C ATOM 117 C LYS A 18 7.095 1.286 -7.773 1.00 50.51 C ATOM 118 O LYS A 18 7.604 0.438 -8.506 1.00 49.49 O ATOM 119 CB LYS A 18 5.983 3.252 -8.849 1.00 49.82 C ATOM 120 CG LYS A 18 4.745 3.812 -9.537 1.00 49.82 C ATOM 121 CD LYS A 18 5.033 5.158 -10.185 1.00 49.82 C ATOM 122 CE LYS A 18 3.783 5.744 -10.824 1.00 50.21 C ATOM 123 NZ LYS A 18 4.046 7.070 -11.447 1.00 49.70 N ATOM 0 H LYS A 18 4.705 3.094 -6.744 1.00 49.53 H new ATOM 0 HA LYS A 18 5.224 1.245 -8.793 1.00 50.07 H new ATOM 0 HB2 LYS A 18 6.347 3.985 -8.129 1.00 49.82 H new ATOM 0 HB3 LYS A 18 6.768 3.119 -9.593 1.00 49.82 H new ATOM 0 HG2 LYS A 18 4.398 3.109 -10.294 1.00 49.82 H new ATOM 0 HG3 LYS A 18 3.940 3.921 -8.810 1.00 49.82 H new ATOM 0 HD2 LYS A 18 5.419 5.849 -9.436 1.00 49.82 H new ATOM 0 HD3 LYS A 18 5.810 5.041 -10.941 1.00 49.82 H new ATOM 0 HE2 LYS A 18 3.406 5.056 -11.581 1.00 50.21 H new ATOM 0 HE3 LYS A 18 3.003 5.846 -10.069 1.00 50.21 H new ATOM 0 HZ1 LYS A 18 3.169 7.434 -11.871 1.00 49.70 H new ATOM 0 HZ2 LYS A 18 4.382 7.734 -10.721 1.00 49.70 H new ATOM 0 HZ3 LYS A 18 4.771 6.969 -12.185 1.00 49.70 H new ATOM 137 N GLN A 19 7.662 1.701 -6.645 1.00 49.53 N ATOM 138 CA GLN A 19 8.905 1.119 -6.153 1.00 50.07 C ATOM 139 C GLN A 19 8.741 -0.366 -5.860 1.00 50.51 C ATOM 140 O GLN A 19 9.597 -1.177 -6.213 1.00 49.49 O ATOM 141 CB GLN A 19 9.374 1.846 -4.890 1.00 49.82 C ATOM 142 CG GLN A 19 10.702 1.350 -4.343 1.00 49.82 C ATOM 143 CD GLN A 19 11.850 1.592 -5.303 1.00 50.55 C ATOM 144 OE1 GLN A 19 12.004 2.690 -5.846 1.00 49.45 O ATOM 145 NE2 GLN A 19 12.663 0.565 -5.524 1.00 49.38 N ATOM 0 H GLN A 19 7.280 2.439 -6.054 1.00 49.53 H new ATOM 0 HA GLN A 19 9.656 1.235 -6.934 1.00 50.07 H new ATOM 0 HB2 GLN A 19 9.458 2.911 -5.107 1.00 49.82 H new ATOM 0 HB3 GLN A 19 8.612 1.738 -4.118 1.00 49.82 H new ATOM 0 HG2 GLN A 19 10.912 1.850 -3.397 1.00 49.82 H new ATOM 0 HG3 GLN A 19 10.629 0.283 -4.130 1.00 49.82 H new ATOM 0 HE21 GLN A 19 12.499 -0.325 -5.054 1.00 49.38 H new ATOM 0 HE22 GLN A 19 13.451 0.667 -6.164 1.00 49.38 H new ATOM 154 N ALA A 20 7.636 -0.717 -5.211 1.00 49.53 N ATOM 155 CA ALA A 20 7.327 -2.113 -4.922 1.00 50.07 C ATOM 156 C ALA A 20 7.179 -2.921 -6.204 1.00 50.51 C ATOM 157 O ALA A 20 7.609 -4.072 -6.277 1.00 49.49 O ATOM 158 CB ALA A 20 6.064 -2.213 -4.079 1.00 49.73 C ATOM 0 H ALA A 20 6.938 -0.053 -4.875 1.00 49.53 H new ATOM 0 HA ALA A 20 8.159 -2.532 -4.357 1.00 50.07 H new ATOM 0 HB1 ALA A 20 5.847 -3.261 -3.872 1.00 49.73 H new ATOM 0 HB2 ALA A 20 6.211 -1.680 -3.139 1.00 49.73 H new ATOM 0 HB3 ALA A 20 5.229 -1.770 -4.621 1.00 49.73 H new ATOM 164 N PHE A 21 6.568 -2.312 -7.215 1.00 49.53 N ATOM 165 CA PHE A 21 6.416 -2.951 -8.516 1.00 50.07 C ATOM 166 C PHE A 21 7.771 -3.257 -9.141 1.00 50.51 C ATOM 167 O PHE A 21 8.001 -4.359 -9.639 1.00 49.49 O ATOM 168 CB PHE A 21 5.592 -2.067 -9.453 1.00 49.82 C ATOM 169 CG PHE A 21 4.206 -1.779 -8.951 1.00 50.00 C ATOM 170 CD1 PHE A 21 3.636 -2.561 -7.958 1.00 49.88 C ATOM 171 CD2 PHE A 21 3.468 -0.726 -9.471 1.00 49.88 C ATOM 172 CE1 PHE A 21 2.360 -2.297 -7.496 1.00 49.88 C ATOM 173 CE2 PHE A 21 2.194 -0.459 -9.010 1.00 49.88 C ATOM 174 CZ PHE A 21 1.639 -1.246 -8.021 1.00 49.88 C ATOM 0 H PHE A 21 6.170 -1.375 -7.157 1.00 49.53 H new ATOM 0 HA PHE A 21 5.890 -3.894 -8.365 1.00 50.07 H new ATOM 0 HB2 PHE A 21 6.117 -1.124 -9.603 1.00 49.82 H new ATOM 0 HB3 PHE A 21 5.522 -2.552 -10.427 1.00 49.82 H new ATOM 0 HD1 PHE A 21 4.195 -3.386 -7.541 1.00 49.88 H new ATOM 0 HD2 PHE A 21 3.895 -0.107 -10.246 1.00 49.88 H new ATOM 0 HE1 PHE A 21 1.928 -2.915 -6.723 1.00 49.88 H new ATOM 0 HE2 PHE A 21 1.632 0.365 -9.423 1.00 49.88 H new ATOM 0 HZ PHE A 21 0.643 -1.039 -7.660 1.00 49.88 H new ATOM 184 N LYS A 22 8.666 -2.275 -9.112 1.00 49.53 N ATOM 185 CA LYS A 22 10.000 -2.437 -9.677 1.00 50.07 C ATOM 186 C LYS A 22 10.758 -3.562 -8.985 1.00 50.51 C ATOM 187 O LYS A 22 11.466 -4.336 -9.630 1.00 49.49 O ATOM 188 CB LYS A 22 10.788 -1.130 -9.573 1.00 49.82 C ATOM 189 CG LYS A 22 10.293 -0.022 -10.492 1.00 49.82 C ATOM 190 CD LYS A 22 11.095 1.257 -10.299 1.00 49.82 C ATOM 191 CE LYS A 22 10.570 2.379 -11.183 1.00 50.21 C ATOM 192 NZ LYS A 22 11.337 3.640 -10.995 1.00 49.70 N ATOM 0 H LYS A 22 8.491 -1.357 -8.702 1.00 49.53 H new ATOM 0 HA LYS A 22 9.887 -2.699 -10.729 1.00 50.07 H new ATOM 0 HB2 LYS A 22 10.747 -0.776 -8.543 1.00 49.82 H new ATOM 0 HB3 LYS A 22 11.835 -1.332 -9.799 1.00 49.82 H new ATOM 0 HG2 LYS A 22 10.367 -0.347 -11.530 1.00 49.82 H new ATOM 0 HG3 LYS A 22 9.239 0.174 -10.294 1.00 49.82 H new ATOM 0 HD2 LYS A 22 11.049 1.563 -9.254 1.00 49.82 H new ATOM 0 HD3 LYS A 22 12.144 1.069 -10.530 1.00 49.82 H new ATOM 0 HE2 LYS A 22 10.625 2.073 -12.228 1.00 50.21 H new ATOM 0 HE3 LYS A 22 9.519 2.557 -10.957 1.00 50.21 H new ATOM 0 HZ1 LYS A 22 10.948 4.379 -11.615 1.00 49.70 H new ATOM 0 HZ2 LYS A 22 11.264 3.946 -10.004 1.00 49.70 H new ATOM 0 HZ3 LYS A 22 12.336 3.478 -11.235 1.00 49.70 H new ATOM 206 N GLU A 23 10.606 -3.649 -7.668 1.00 49.53 N ATOM 207 CA GLU A 23 11.231 -4.713 -6.892 1.00 50.07 C ATOM 208 C GLU A 23 10.751 -6.084 -7.351 1.00 50.51 C ATOM 209 O GLU A 23 11.552 -6.997 -7.555 1.00 49.49 O ATOM 210 CB GLU A 23 10.946 -4.528 -5.400 1.00 49.82 C ATOM 211 CG GLU A 23 11.682 -3.360 -4.759 1.00 49.72 C ATOM 212 CD GLU A 23 11.181 -3.097 -3.366 1.00 50.62 C ATOM 213 OE1 GLU A 23 10.245 -3.742 -2.960 1.00 49.24 O ATOM 214 OE2 GLU A 23 11.803 -2.332 -2.668 1.00 49.24 O ATOM 0 H GLU A 23 10.054 -2.994 -7.115 1.00 49.53 H new ATOM 0 HA GLU A 23 12.307 -4.656 -7.056 1.00 50.07 H new ATOM 0 HB2 GLU A 23 9.874 -4.386 -5.262 1.00 49.82 H new ATOM 0 HB3 GLU A 23 11.216 -5.444 -4.875 1.00 49.82 H new ATOM 0 HG2 GLU A 23 12.751 -3.573 -4.729 1.00 49.72 H new ATOM 0 HG3 GLU A 23 11.552 -2.466 -5.369 1.00 49.72 H new ATOM 221 N ALA A 24 9.440 -6.223 -7.511 1.00 49.53 N ATOM 222 CA ALA A 24 8.855 -7.466 -8.001 1.00 50.07 C ATOM 223 C ALA A 24 9.287 -7.750 -9.434 1.00 50.51 C ATOM 224 O ALA A 24 9.479 -8.903 -9.818 1.00 49.49 O ATOM 225 CB ALA A 24 7.338 -7.413 -7.902 1.00 49.73 C ATOM 0 H ALA A 24 8.761 -5.489 -7.308 1.00 49.53 H new ATOM 0 HA ALA A 24 9.218 -8.280 -7.374 1.00 50.07 H new ATOM 0 HB1 ALA A 24 6.916 -8.348 -8.271 1.00 49.73 H new ATOM 0 HB2 ALA A 24 7.046 -7.269 -6.862 1.00 49.73 H new ATOM 0 HB3 ALA A 24 6.963 -6.584 -8.502 1.00 49.73 H new ATOM 231 N LEU A 25 9.437 -6.690 -10.222 1.00 49.53 N ATOM 232 CA LEU A 25 9.887 -6.821 -11.603 1.00 50.07 C ATOM 233 C LEU A 25 11.297 -7.394 -11.671 1.00 50.51 C ATOM 234 O LEU A 25 11.613 -8.187 -12.558 1.00 49.49 O ATOM 235 CB LEU A 25 9.830 -5.460 -12.310 1.00 49.82 C ATOM 236 CG LEU A 25 8.543 -5.188 -13.098 1.00 49.91 C ATOM 237 CD1 LEU A 25 7.390 -5.990 -12.509 1.00 49.73 C ATOM 238 CD2 LEU A 25 8.234 -3.699 -13.070 1.00 49.73 C ATOM 0 H LEU A 25 9.253 -5.731 -9.928 1.00 49.53 H new ATOM 0 HA LEU A 25 9.218 -7.514 -12.113 1.00 50.07 H new ATOM 0 HB2 LEU A 25 9.953 -4.675 -11.564 1.00 49.82 H new ATOM 0 HB3 LEU A 25 10.677 -5.387 -12.992 1.00 49.82 H new ATOM 0 HG LEU A 25 8.679 -5.498 -14.134 1.00 49.91 H new ATOM 0 HD11 LEU A 25 6.481 -5.790 -13.076 1.00 49.73 H new ATOM 0 HD12 LEU A 25 7.623 -7.054 -12.560 1.00 49.73 H new ATOM 0 HD13 LEU A 25 7.240 -5.701 -11.469 1.00 49.73 H new ATOM 0 HD21 LEU A 25 7.319 -3.507 -13.630 1.00 49.73 H new ATOM 0 HD22 LEU A 25 8.102 -3.374 -12.038 1.00 49.73 H new ATOM 0 HD23 LEU A 25 9.059 -3.148 -13.522 1.00 49.73 H new ATOM 250 N LYS A 26 12.141 -6.988 -10.729 1.00 49.53 N ATOM 251 CA LYS A 26 13.484 -7.544 -10.613 1.00 50.07 C ATOM 252 C LYS A 26 13.439 -9.015 -10.216 1.00 50.51 C ATOM 253 O LYS A 26 14.192 -9.833 -10.745 1.00 49.49 O ATOM 254 CB LYS A 26 14.307 -6.751 -9.596 1.00 49.82 C ATOM 255 CG LYS A 26 14.677 -5.344 -10.047 1.00 49.82 C ATOM 256 CD LYS A 26 15.442 -4.599 -8.964 1.00 49.82 C ATOM 257 CE LYS A 26 15.753 -3.171 -9.388 1.00 50.21 C ATOM 258 NZ LYS A 26 16.482 -2.422 -8.328 1.00 49.70 N ATOM 0 H LYS A 26 11.919 -6.275 -10.034 1.00 49.53 H new ATOM 0 HA LYS A 26 13.961 -7.468 -11.590 1.00 50.07 H new ATOM 0 HB2 LYS A 26 13.745 -6.685 -8.664 1.00 49.82 H new ATOM 0 HB3 LYS A 26 15.222 -7.302 -9.378 1.00 49.82 H new ATOM 0 HG2 LYS A 26 15.283 -5.397 -10.952 1.00 49.82 H new ATOM 0 HG3 LYS A 26 13.772 -4.792 -10.301 1.00 49.82 H new ATOM 0 HD2 LYS A 26 14.857 -4.588 -8.045 1.00 49.82 H new ATOM 0 HD3 LYS A 26 16.371 -5.126 -8.744 1.00 49.82 H new ATOM 0 HE2 LYS A 26 16.351 -3.185 -10.299 1.00 50.21 H new ATOM 0 HE3 LYS A 26 14.824 -2.652 -9.625 1.00 50.21 H new ATOM 0 HZ1 LYS A 26 16.675 -1.454 -8.657 1.00 49.70 H new ATOM 0 HZ2 LYS A 26 15.901 -2.386 -7.466 1.00 49.70 H new ATOM 0 HZ3 LYS A 26 17.381 -2.902 -8.119 1.00 49.70 H new ATOM 272 N GLU A 27 12.553 -9.344 -9.283 1.00 49.53 N ATOM 273 CA GLU A 27 12.378 -10.723 -8.845 1.00 50.07 C ATOM 274 C GLU A 27 11.844 -11.596 -9.974 1.00 50.51 C ATOM 275 O GLU A 27 12.116 -12.795 -10.026 1.00 49.49 O ATOM 276 CB GLU A 27 11.436 -10.788 -7.640 1.00 49.82 C ATOM 277 CG GLU A 27 12.007 -10.187 -6.363 1.00 49.72 C ATOM 278 CD GLU A 27 13.275 -10.882 -5.953 1.00 50.62 C ATOM 279 OE1 GLU A 27 13.265 -12.085 -5.849 1.00 49.24 O ATOM 280 OE2 GLU A 27 14.283 -10.223 -5.851 1.00 49.24 O ATOM 0 H GLU A 27 11.944 -8.673 -8.815 1.00 49.53 H new ATOM 0 HA GLU A 27 13.355 -11.105 -8.551 1.00 50.07 H new ATOM 0 HB2 GLU A 27 10.510 -10.269 -7.889 1.00 49.82 H new ATOM 0 HB3 GLU A 27 11.177 -11.830 -7.453 1.00 49.82 H new ATOM 0 HG2 GLU A 27 12.204 -9.126 -6.514 1.00 49.72 H new ATOM 0 HG3 GLU A 27 11.272 -10.264 -5.562 1.00 49.72 H new ATOM 287 N LYS A 28 11.083 -10.987 -10.876 1.00 49.53 N ATOM 288 CA LYS A 28 10.512 -11.707 -12.008 1.00 50.07 C ATOM 289 C LYS A 28 11.392 -11.577 -13.244 1.00 50.51 C ATOM 290 O LYS A 28 11.004 -11.982 -14.340 1.00 49.49 O ATOM 291 CB LYS A 28 9.102 -11.198 -12.311 1.00 49.82 C ATOM 292 CG LYS A 28 8.114 -11.361 -11.164 1.00 49.82 C ATOM 293 CD LYS A 28 7.515 -12.760 -11.144 1.00 49.82 C ATOM 294 CE LYS A 28 8.376 -13.721 -10.339 1.00 50.21 C ATOM 295 NZ LYS A 28 7.749 -15.066 -10.222 1.00 49.70 N ATOM 0 H LYS A 28 10.847 -9.995 -10.845 1.00 49.53 H new ATOM 0 HA LYS A 28 10.457 -12.762 -11.738 1.00 50.07 H new ATOM 0 HB2 LYS A 28 9.159 -10.143 -12.578 1.00 49.82 H new ATOM 0 HB3 LYS A 28 8.718 -11.727 -13.183 1.00 49.82 H new ATOM 0 HG2 LYS A 28 8.617 -11.165 -10.217 1.00 49.82 H new ATOM 0 HG3 LYS A 28 7.317 -10.623 -11.260 1.00 49.82 H new ATOM 0 HD2 LYS A 28 6.513 -12.722 -10.717 1.00 49.82 H new ATOM 0 HD3 LYS A 28 7.413 -13.128 -12.165 1.00 49.82 H new ATOM 0 HE2 LYS A 28 9.353 -13.816 -10.813 1.00 50.21 H new ATOM 0 HE3 LYS A 28 8.543 -13.311 -9.343 1.00 50.21 H new ATOM 0 HZ1 LYS A 28 8.417 -15.722 -9.770 1.00 49.70 H new ATOM 0 HZ2 LYS A 28 6.887 -14.998 -9.645 1.00 49.70 H new ATOM 0 HZ3 LYS A 28 7.504 -15.419 -11.169 1.00 49.70 H new ATOM 309 N ARG A 29 12.580 -11.009 -13.062 1.00 49.53 N ATOM 310 CA ARG A 29 13.528 -10.848 -14.157 1.00 50.07 C ATOM 311 C ARG A 29 12.846 -10.288 -15.399 1.00 50.51 C ATOM 312 O ARG A 29 12.961 -10.849 -16.488 1.00 49.49 O ATOM 313 CB ARG A 29 14.274 -12.138 -14.466 1.00 49.82 C ATOM 314 CG ARG A 29 15.164 -12.647 -13.343 1.00 49.82 C ATOM 315 CD ARG A 29 16.004 -13.816 -13.709 1.00 50.20 C ATOM 316 NE ARG A 29 16.708 -14.425 -12.592 1.00 49.30 N ATOM 317 CZ ARG A 29 17.526 -15.491 -12.693 1.00 50.64 C ATOM 318 NH1 ARG A 29 17.718 -16.091 -13.847 1.00 49.20 N ATOM 319 NH2 ARG A 29 18.115 -15.933 -11.595 1.00 49.20 N ATOM 0 H ARG A 29 12.909 -10.652 -12.165 1.00 49.53 H new ATOM 0 HA ARG A 29 14.274 -10.124 -13.830 1.00 50.07 H new ATOM 0 HB2 ARG A 29 13.546 -12.911 -14.712 1.00 49.82 H new ATOM 0 HB3 ARG A 29 14.887 -11.983 -15.354 1.00 49.82 H new ATOM 0 HG2 ARG A 29 15.814 -11.836 -13.015 1.00 49.82 H new ATOM 0 HG3 ARG A 29 14.537 -12.917 -12.493 1.00 49.82 H new ATOM 0 HD2 ARG A 29 15.371 -14.570 -14.178 1.00 50.20 H new ATOM 0 HD3 ARG A 29 16.734 -13.503 -14.456 1.00 50.20 H new ATOM 0 HE ARG A 29 16.573 -14.017 -11.667 1.00 49.30 H new ATOM 0 HH11 ARG A 29 17.244 -15.751 -14.684 1.00 49.20 H new ATOM 0 HH12 ARG A 29 18.341 -16.897 -13.905 1.00 49.20 H new ATOM 0 HH21 ARG A 29 17.945 -15.469 -10.703 1.00 49.20 H new ATOM 0 HH22 ARG A 29 18.740 -16.738 -11.640 1.00 49.20 H new ATOM 333 N VAL A 30 12.137 -9.178 -15.227 1.00 49.53 N ATOM 334 CA VAL A 30 11.431 -8.541 -16.333 1.00 50.07 C ATOM 335 C VAL A 30 12.398 -7.815 -17.259 1.00 50.51 C ATOM 336 O VAL A 30 13.120 -6.913 -16.834 1.00 49.49 O ATOM 337 CB VAL A 30 10.372 -7.544 -15.828 1.00 49.91 C ATOM 338 CG1 VAL A 30 9.714 -6.827 -16.998 1.00 49.73 C ATOM 339 CG2 VAL A 30 9.325 -8.258 -14.987 1.00 49.73 C ATOM 0 H VAL A 30 12.036 -8.700 -14.332 1.00 49.53 H new ATOM 0 HA VAL A 30 10.932 -9.337 -16.886 1.00 50.07 H new ATOM 0 HB VAL A 30 10.869 -6.802 -15.203 1.00 49.91 H new ATOM 0 HG11 VAL A 30 8.968 -6.126 -16.622 1.00 49.73 H new ATOM 0 HG12 VAL A 30 10.471 -6.283 -17.564 1.00 49.73 H new ATOM 0 HG13 VAL A 30 9.231 -7.557 -17.647 1.00 49.73 H new ATOM 0 HG21 VAL A 30 8.585 -7.538 -14.639 1.00 49.73 H new ATOM 0 HG22 VAL A 30 8.833 -9.021 -15.590 1.00 49.73 H new ATOM 0 HG23 VAL A 30 9.806 -8.728 -14.129 1.00 49.73 H new ATOM 349 N PRO A 31 12.408 -8.214 -18.526 1.00 49.71 N ATOM 350 CA PRO A 31 13.313 -7.626 -19.507 1.00 50.02 C ATOM 351 C PRO A 31 13.157 -6.112 -19.563 1.00 50.51 C ATOM 352 O PRO A 31 12.052 -5.587 -19.431 1.00 49.49 O ATOM 353 CB PRO A 31 12.919 -8.298 -20.833 1.00 49.82 C ATOM 354 CG PRO A 31 12.303 -9.611 -20.433 1.00 49.82 C ATOM 355 CD PRO A 31 11.437 -9.126 -19.144 1.00 50.00 C ATOM 0 HA PRO A 31 14.363 -7.791 -19.264 1.00 50.02 H new ATOM 0 HB2 PRO A 31 12.213 -7.684 -21.392 1.00 49.82 H new ATOM 0 HB3 PRO A 31 13.788 -8.448 -21.474 1.00 49.82 H new ATOM 0 HG2 PRO A 31 11.680 -10.037 -21.219 1.00 49.82 H new ATOM 0 HG3 PRO A 31 13.050 -10.362 -20.176 1.00 49.82 H new ATOM 0 HD2 PRO A 31 10.512 -8.624 -19.426 1.00 50.00 H new ATOM 0 HD3 PRO A 31 11.163 -9.953 -18.489 1.00 50.00 H new ATOM 363 N SER A 32 14.270 -5.414 -19.761 1.00 49.53 N ATOM 364 CA SER A 32 14.255 -3.960 -19.862 1.00 50.07 C ATOM 365 C SER A 32 13.519 -3.503 -21.115 1.00 50.51 C ATOM 366 O SER A 32 13.128 -2.341 -21.227 1.00 49.49 O ATOM 367 CB SER A 32 15.673 -3.421 -19.856 1.00 50.05 C ATOM 368 OG SER A 32 16.386 -3.805 -20.999 1.00 49.34 O ATOM 0 H SER A 32 15.195 -5.833 -19.855 1.00 49.53 H new ATOM 0 HA SER A 32 13.722 -3.565 -18.997 1.00 50.07 H new ATOM 0 HB2 SER A 32 15.647 -2.333 -19.794 1.00 50.05 H new ATOM 0 HB3 SER A 32 16.193 -3.779 -18.967 1.00 50.05 H new ATOM 0 HG SER A 32 17.293 -3.437 -20.958 1.00 49.34 H new ATOM 374 N ASN A 33 13.334 -4.423 -22.055 1.00 49.53 N ATOM 375 CA ASN A 33 12.650 -4.114 -23.305 1.00 50.07 C ATOM 376 C ASN A 33 11.170 -4.466 -23.226 1.00 50.51 C ATOM 377 O ASN A 33 10.423 -4.268 -24.184 1.00 49.49 O ATOM 378 CB ASN A 33 13.296 -4.825 -24.481 1.00 49.82 C ATOM 379 CG ASN A 33 14.662 -4.301 -24.828 1.00 50.55 C ATOM 380 OD1 ASN A 33 14.972 -3.125 -24.609 1.00 49.45 O ATOM 381 ND2 ASN A 33 15.450 -5.145 -25.443 1.00 49.38 N ATOM 0 H ASN A 33 13.649 -5.390 -21.975 1.00 49.53 H new ATOM 0 HA ASN A 33 12.741 -3.039 -23.464 1.00 50.07 H new ATOM 0 HB2 ASN A 33 13.371 -5.889 -24.254 1.00 49.82 H new ATOM 0 HB3 ASN A 33 12.648 -4.730 -25.352 1.00 49.82 H new ATOM 0 HD21 ASN A 33 16.369 -4.842 -25.767 1.00 49.38 H new ATOM 0 HD22 ASN A 33 15.146 -6.106 -25.599 1.00 49.38 H new ATOM 388 N ALA A 34 10.752 -4.988 -22.078 1.00 49.53 N ATOM 389 CA ALA A 34 9.355 -5.346 -21.862 1.00 50.07 C ATOM 390 C ALA A 34 8.524 -4.123 -21.495 1.00 50.51 C ATOM 391 O ALA A 34 9.003 -3.217 -20.813 1.00 49.49 O ATOM 392 CB ALA A 34 9.242 -6.412 -20.782 1.00 49.73 C ATOM 0 H ALA A 34 11.362 -5.173 -21.282 1.00 49.53 H new ATOM 0 HA ALA A 34 8.962 -5.750 -22.795 1.00 50.07 H new ATOM 0 HB1 ALA A 34 8.193 -6.669 -20.632 1.00 49.73 H new ATOM 0 HB2 ALA A 34 9.793 -7.301 -21.089 1.00 49.73 H new ATOM 0 HB3 ALA A 34 9.659 -6.031 -19.850 1.00 49.73 H new ATOM 398 N SER A 35 7.277 -4.103 -21.953 1.00 49.53 N ATOM 399 CA SER A 35 6.373 -2.996 -21.664 1.00 50.07 C ATOM 400 C SER A 35 5.864 -3.059 -20.230 1.00 50.51 C ATOM 401 O SER A 35 5.985 -4.087 -19.563 1.00 49.49 O ATOM 402 CB SER A 35 5.211 -3.003 -22.638 1.00 50.05 C ATOM 403 OG SER A 35 4.342 -4.080 -22.413 1.00 49.34 O ATOM 0 H SER A 35 6.869 -4.841 -22.526 1.00 49.53 H new ATOM 0 HA SER A 35 6.928 -2.065 -21.781 1.00 50.07 H new ATOM 0 HB2 SER A 35 4.659 -2.067 -22.550 1.00 50.05 H new ATOM 0 HB3 SER A 35 5.593 -3.053 -23.658 1.00 50.05 H new ATOM 0 HG SER A 35 3.606 -4.047 -23.060 1.00 49.34 H new ATOM 409 N TRP A 36 5.294 -1.955 -19.760 1.00 49.53 N ATOM 410 CA TRP A 36 4.715 -1.901 -18.424 1.00 50.07 C ATOM 411 C TRP A 36 3.645 -2.970 -18.243 1.00 50.51 C ATOM 412 O TRP A 36 3.588 -3.636 -17.210 1.00 49.49 O ATOM 413 CB TRP A 36 4.123 -0.516 -18.155 1.00 49.82 C ATOM 414 CG TRP A 36 3.541 -0.370 -16.781 1.00 49.97 C ATOM 415 CD1 TRP A 36 2.221 -0.258 -16.462 1.00 50.03 C ATOM 416 CD2 TRP A 36 4.260 -0.321 -15.542 1.00 49.98 C ATOM 417 NE1 TRP A 36 2.071 -0.141 -15.103 1.00 49.39 N ATOM 418 CE2 TRP A 36 3.310 -0.179 -14.515 1.00 50.13 C ATOM 419 CE3 TRP A 36 5.617 -0.386 -15.203 1.00 49.88 C ATOM 420 CZ2 TRP A 36 3.668 -0.098 -13.178 1.00 49.88 C ATOM 421 CZ3 TRP A 36 5.975 -0.306 -13.863 1.00 49.88 C ATOM 422 CH2 TRP A 36 5.029 -0.166 -12.880 1.00 49.88 C ATOM 0 H TRP A 36 5.221 -1.084 -20.286 1.00 49.53 H new ATOM 0 HA TRP A 36 5.513 -2.093 -17.707 1.00 50.07 H new ATOM 0 HB2 TRP A 36 4.900 0.236 -18.293 1.00 49.82 H new ATOM 0 HB3 TRP A 36 3.347 -0.312 -18.893 1.00 49.82 H new ATOM 0 HD1 TRP A 36 1.410 -0.261 -17.175 1.00 50.03 H new ATOM 0 HE1 TRP A 36 1.183 -0.042 -14.610 1.00 49.39 H new ATOM 0 HE3 TRP A 36 6.371 -0.496 -15.968 1.00 49.88 H new ATOM 0 HZ2 TRP A 36 2.926 0.013 -12.401 1.00 49.88 H new ATOM 0 HZ3 TRP A 36 7.019 -0.355 -13.590 1.00 49.88 H new ATOM 0 HH2 TRP A 36 5.346 -0.107 -11.849 1.00 49.88 H new ATOM 433 N GLU A 37 2.799 -3.130 -19.255 1.00 49.53 N ATOM 434 CA GLU A 37 1.748 -4.140 -19.223 1.00 50.07 C ATOM 435 C GLU A 37 2.332 -5.536 -19.047 1.00 50.51 C ATOM 436 O GLU A 37 1.873 -6.311 -18.208 1.00 49.49 O ATOM 437 CB GLU A 37 0.907 -4.079 -20.500 1.00 49.82 C ATOM 438 CG GLU A 37 -0.250 -5.067 -20.538 1.00 49.72 C ATOM 439 CD GLU A 37 -1.054 -4.918 -21.800 1.00 50.62 C ATOM 440 OE1 GLU A 37 -0.729 -4.067 -22.592 1.00 49.24 O ATOM 441 OE2 GLU A 37 -1.924 -5.726 -22.025 1.00 49.24 O ATOM 0 H GLU A 37 2.821 -2.572 -20.109 1.00 49.53 H new ATOM 0 HA GLU A 37 1.107 -3.928 -18.367 1.00 50.07 H new ATOM 0 HB2 GLU A 37 0.511 -3.070 -20.612 1.00 49.82 H new ATOM 0 HB3 GLU A 37 1.555 -4.264 -21.357 1.00 49.82 H new ATOM 0 HG2 GLU A 37 0.135 -6.084 -20.468 1.00 49.72 H new ATOM 0 HG3 GLU A 37 -0.894 -4.909 -19.673 1.00 49.72 H new ATOM 448 N GLN A 38 3.348 -5.852 -19.843 1.00 49.53 N ATOM 449 CA GLN A 38 4.013 -7.147 -19.761 1.00 50.07 C ATOM 450 C GLN A 38 4.696 -7.331 -18.412 1.00 50.51 C ATOM 451 O GLN A 38 4.744 -8.438 -17.876 1.00 49.49 O ATOM 452 CB GLN A 38 5.041 -7.294 -20.886 1.00 49.82 C ATOM 453 CG GLN A 38 4.433 -7.453 -22.269 1.00 49.82 C ATOM 454 CD GLN A 38 5.477 -7.412 -23.368 1.00 50.55 C ATOM 455 OE1 GLN A 38 6.658 -7.158 -23.113 1.00 49.45 O ATOM 456 NE2 GLN A 38 5.047 -7.658 -24.601 1.00 49.38 N ATOM 0 H GLN A 38 3.729 -5.228 -20.554 1.00 49.53 H new ATOM 0 HA GLN A 38 3.250 -7.918 -19.870 1.00 50.07 H new ATOM 0 HB2 GLN A 38 5.691 -6.419 -20.886 1.00 49.82 H new ATOM 0 HB3 GLN A 38 5.671 -8.159 -20.677 1.00 49.82 H new ATOM 0 HG2 GLN A 38 3.894 -8.399 -22.319 1.00 49.82 H new ATOM 0 HG3 GLN A 38 3.703 -6.661 -22.435 1.00 49.82 H new ATOM 0 HE21 GLN A 38 4.062 -7.864 -24.766 1.00 49.38 H new ATOM 0 HE22 GLN A 38 5.702 -7.641 -25.382 1.00 49.38 H new ATOM 465 N ALA A 39 5.223 -6.239 -17.868 1.00 49.53 N ATOM 466 CA ALA A 39 5.865 -6.269 -16.559 1.00 50.07 C ATOM 467 C ALA A 39 4.866 -6.618 -15.464 1.00 50.51 C ATOM 468 O ALA A 39 5.179 -7.373 -14.543 1.00 49.49 O ATOM 469 CB ALA A 39 6.533 -4.934 -16.266 1.00 49.73 C ATOM 0 H ALA A 39 5.218 -5.322 -18.314 1.00 49.53 H new ATOM 0 HA ALA A 39 6.629 -7.046 -16.575 1.00 50.07 H new ATOM 0 HB1 ALA A 39 7.008 -4.972 -15.286 1.00 49.73 H new ATOM 0 HB2 ALA A 39 7.287 -4.730 -17.026 1.00 49.73 H new ATOM 0 HB3 ALA A 39 5.784 -4.142 -16.276 1.00 49.73 H new ATOM 475 N MET A 40 3.662 -6.066 -15.570 1.00 49.53 N ATOM 476 CA MET A 40 2.617 -6.311 -14.583 1.00 50.07 C ATOM 477 C MET A 40 2.089 -7.737 -14.682 1.00 50.51 C ATOM 478 O MET A 40 1.763 -8.360 -13.672 1.00 49.49 O ATOM 479 CB MET A 40 1.476 -5.312 -14.763 1.00 49.82 C ATOM 480 CG MET A 40 1.843 -3.871 -14.434 1.00 49.86 C ATOM 481 SD MET A 40 2.382 -3.664 -12.726 1.00 49.91 S ATOM 482 CE MET A 40 4.159 -3.767 -12.916 1.00 49.78 C ATOM 0 H MET A 40 3.386 -5.445 -16.331 1.00 49.53 H new ATOM 0 HA MET A 40 3.052 -6.180 -13.592 1.00 50.07 H new ATOM 0 HB2 MET A 40 1.128 -5.359 -15.795 1.00 49.82 H new ATOM 0 HB3 MET A 40 0.641 -5.615 -14.131 1.00 49.82 H new ATOM 0 HG2 MET A 40 2.637 -3.540 -15.104 1.00 49.86 H new ATOM 0 HG3 MET A 40 0.982 -3.229 -14.619 1.00 49.86 H new ATOM 0 HE1 MET A 40 4.523 -4.682 -12.448 1.00 49.78 H new ATOM 0 HE2 MET A 40 4.412 -3.776 -13.976 1.00 49.78 H new ATOM 0 HE3 MET A 40 4.626 -2.905 -12.439 1.00 49.78 H new ATOM 492 N LYS A 41 2.009 -8.248 -15.906 1.00 49.53 N ATOM 493 CA LYS A 41 1.541 -9.610 -16.138 1.00 50.07 C ATOM 494 C LYS A 41 2.343 -10.614 -15.320 1.00 50.51 C ATOM 495 O LYS A 41 1.836 -11.673 -14.949 1.00 49.49 O ATOM 496 CB LYS A 41 1.622 -9.958 -17.625 1.00 49.82 C ATOM 497 CG LYS A 41 0.530 -9.327 -18.479 1.00 49.82 C ATOM 498 CD LYS A 41 0.685 -9.707 -19.944 1.00 49.82 C ATOM 499 CE LYS A 41 -0.458 -9.155 -20.784 1.00 50.21 C ATOM 500 NZ LYS A 41 -0.329 -9.534 -22.217 1.00 49.70 N ATOM 0 H LYS A 41 2.262 -7.739 -16.753 1.00 49.53 H new ATOM 0 HA LYS A 41 0.500 -9.664 -15.819 1.00 50.07 H new ATOM 0 HB2 LYS A 41 2.593 -9.643 -18.007 1.00 49.82 H new ATOM 0 HB3 LYS A 41 1.572 -11.041 -17.735 1.00 49.82 H new ATOM 0 HG2 LYS A 41 -0.447 -9.649 -18.119 1.00 49.82 H new ATOM 0 HG3 LYS A 41 0.566 -8.242 -18.377 1.00 49.82 H new ATOM 0 HD2 LYS A 41 1.634 -9.326 -20.322 1.00 49.82 H new ATOM 0 HD3 LYS A 41 0.717 -10.792 -20.039 1.00 49.82 H new ATOM 0 HE2 LYS A 41 -1.406 -9.526 -20.395 1.00 50.21 H new ATOM 0 HE3 LYS A 41 -0.481 -8.069 -20.697 1.00 50.21 H new ATOM 0 HZ1 LYS A 41 -1.127 -9.138 -22.754 1.00 49.70 H new ATOM 0 HZ2 LYS A 41 0.564 -9.159 -22.596 1.00 49.70 H new ATOM 0 HZ3 LYS A 41 -0.333 -10.570 -22.304 1.00 49.70 H new ATOM 514 N MET A 42 3.597 -10.276 -15.042 1.00 49.53 N ATOM 515 CA MET A 42 4.486 -11.168 -14.307 1.00 50.07 C ATOM 516 C MET A 42 4.079 -11.267 -12.843 1.00 50.51 C ATOM 517 O MET A 42 4.310 -12.287 -12.192 1.00 49.49 O ATOM 518 CB MET A 42 5.931 -10.686 -14.423 1.00 49.82 C ATOM 519 CG MET A 42 6.522 -10.800 -15.821 1.00 49.86 C ATOM 520 SD MET A 42 6.511 -12.492 -16.446 1.00 49.91 S ATOM 521 CE MET A 42 7.710 -13.261 -15.361 1.00 49.78 C ATOM 0 H MET A 42 4.021 -9.390 -15.315 1.00 49.53 H new ATOM 0 HA MET A 42 4.407 -12.162 -14.747 1.00 50.07 H new ATOM 0 HB2 MET A 42 5.980 -9.645 -14.105 1.00 49.82 H new ATOM 0 HB3 MET A 42 6.549 -11.260 -13.733 1.00 49.82 H new ATOM 0 HG2 MET A 42 5.959 -10.162 -16.502 1.00 49.86 H new ATOM 0 HG3 MET A 42 7.547 -10.428 -15.809 1.00 49.86 H new ATOM 0 HE1 MET A 42 8.001 -14.229 -15.768 1.00 49.78 H new ATOM 0 HE2 MET A 42 8.590 -12.622 -15.280 1.00 49.78 H new ATOM 0 HE3 MET A 42 7.270 -13.400 -14.373 1.00 49.78 H new ATOM 531 N ILE A 43 3.473 -10.202 -12.329 1.00 49.53 N ATOM 532 CA ILE A 43 3.039 -10.165 -10.937 1.00 50.07 C ATOM 533 C ILE A 43 1.535 -10.381 -10.824 1.00 50.51 C ATOM 534 O ILE A 43 1.003 -10.553 -9.727 1.00 49.49 O ATOM 535 CB ILE A 43 3.409 -8.830 -10.265 1.00 49.91 C ATOM 536 CG1 ILE A 43 2.698 -7.667 -10.962 1.00 49.82 C ATOM 537 CG2 ILE A 43 4.916 -8.626 -10.283 1.00 49.73 C ATOM 538 CD1 ILE A 43 2.797 -6.356 -10.215 1.00 49.73 C ATOM 0 H ILE A 43 3.271 -9.352 -12.856 1.00 49.53 H new ATOM 0 HA ILE A 43 3.558 -10.974 -10.424 1.00 50.07 H new ATOM 0 HB ILE A 43 3.080 -8.861 -9.226 1.00 49.91 H new ATOM 0 HG12 ILE A 43 3.121 -7.540 -11.959 1.00 49.82 H new ATOM 0 HG13 ILE A 43 1.646 -7.922 -11.092 1.00 49.82 H new ATOM 0 HG21 ILE A 43 5.161 -7.678 -9.804 1.00 49.73 H new ATOM 0 HG22 ILE A 43 5.400 -9.440 -9.744 1.00 49.73 H new ATOM 0 HG23 ILE A 43 5.269 -8.613 -11.314 1.00 49.73 H new ATOM 0 HD11 ILE A 43 2.270 -5.580 -10.770 1.00 49.73 H new ATOM 0 HD12 ILE A 43 2.348 -6.465 -9.228 1.00 49.73 H new ATOM 0 HD13 ILE A 43 3.845 -6.077 -10.108 1.00 49.73 H new ATOM 550 N ILE A 44 0.853 -10.370 -11.965 1.00 49.53 N ATOM 551 CA ILE A 44 -0.571 -10.677 -12.009 1.00 50.07 C ATOM 552 C ILE A 44 -0.810 -12.181 -12.052 1.00 50.51 C ATOM 553 O ILE A 44 -1.681 -12.701 -11.354 1.00 49.49 O ATOM 554 CB ILE A 44 -1.253 -10.023 -13.225 1.00 49.91 C ATOM 555 CG1 ILE A 44 -1.272 -8.500 -13.071 1.00 49.82 C ATOM 556 CG2 ILE A 44 -2.664 -10.562 -13.397 1.00 49.73 C ATOM 557 CD1 ILE A 44 -1.626 -7.762 -14.342 1.00 49.73 C ATOM 0 H ILE A 44 1.265 -10.151 -12.872 1.00 49.53 H new ATOM 0 HA ILE A 44 -1.008 -10.270 -11.097 1.00 50.07 H new ATOM 0 HB ILE A 44 -0.681 -10.271 -14.119 1.00 49.91 H new ATOM 0 HG12 ILE A 44 -1.989 -8.232 -12.295 1.00 49.82 H new ATOM 0 HG13 ILE A 44 -0.292 -8.167 -12.729 1.00 49.82 H new ATOM 0 HG21 ILE A 44 -3.131 -10.089 -14.261 1.00 49.73 H new ATOM 0 HG22 ILE A 44 -2.625 -11.640 -13.550 1.00 49.73 H new ATOM 0 HG23 ILE A 44 -3.248 -10.343 -12.503 1.00 49.73 H new ATOM 0 HD11 ILE A 44 -1.619 -6.688 -14.153 1.00 49.73 H new ATOM 0 HD12 ILE A 44 -0.896 -7.999 -15.116 1.00 49.73 H new ATOM 0 HD13 ILE A 44 -2.619 -8.065 -14.674 1.00 49.73 H new ATOM 569 N ASN A 45 -0.032 -12.875 -12.876 1.00 49.53 N ATOM 570 CA ASN A 45 -0.147 -14.323 -13.000 1.00 50.07 C ATOM 571 C ASN A 45 0.457 -15.029 -11.792 1.00 50.51 C ATOM 572 O ASN A 45 0.184 -16.204 -11.547 1.00 49.49 O ATOM 573 CB ASN A 45 0.500 -14.824 -14.278 1.00 49.82 C ATOM 574 CG ASN A 45 -0.262 -14.464 -15.523 1.00 50.55 C ATOM 575 OD1 ASN A 45 -1.469 -14.196 -15.481 1.00 49.45 O ATOM 576 ND2 ASN A 45 0.415 -14.536 -16.640 1.00 49.38 N ATOM 0 H ASN A 45 0.686 -12.457 -13.468 1.00 49.53 H new ATOM 0 HA ASN A 45 -1.210 -14.559 -13.042 1.00 50.07 H new ATOM 0 HB2 ASN A 45 1.508 -14.415 -14.349 1.00 49.82 H new ATOM 0 HB3 ASN A 45 0.599 -15.908 -14.224 1.00 49.82 H new ATOM 0 HD21 ASN A 45 -0.052 -14.367 -17.531 1.00 49.38 H new ATOM 0 HD22 ASN A 45 1.410 -14.761 -16.620 1.00 49.38 H new ATOM 583 N ASP A 46 1.279 -14.305 -11.040 1.00 49.53 N ATOM 584 CA ASP A 46 1.927 -14.861 -9.859 1.00 50.07 C ATOM 585 C ASP A 46 1.179 -14.476 -8.588 1.00 50.51 C ATOM 586 O ASP A 46 1.224 -13.325 -8.155 1.00 49.49 O ATOM 587 CB ASP A 46 3.382 -14.395 -9.774 1.00 49.72 C ATOM 588 CG ASP A 46 4.172 -15.002 -8.623 1.00 50.62 C ATOM 589 OD1 ASP A 46 3.603 -15.760 -7.873 1.00 49.24 O ATOM 590 OD2 ASP A 46 5.367 -14.830 -8.592 1.00 49.24 O ATOM 0 H ASP A 46 1.512 -13.330 -11.228 1.00 49.53 H new ATOM 0 HA ASP A 46 1.909 -15.947 -9.950 1.00 50.07 H new ATOM 0 HB2 ASP A 46 3.884 -14.638 -10.711 1.00 49.72 H new ATOM 0 HB3 ASP A 46 3.398 -13.309 -9.676 1.00 49.72 H new ATOM 595 N PRO A 47 0.493 -15.447 -7.995 1.00 49.71 N ATOM 596 CA PRO A 47 -0.319 -15.197 -6.809 1.00 50.02 C ATOM 597 C PRO A 47 0.512 -14.573 -5.695 1.00 50.51 C ATOM 598 O PRO A 47 -0.017 -13.875 -4.830 1.00 49.49 O ATOM 599 CB PRO A 47 -0.857 -16.584 -6.423 1.00 49.82 C ATOM 600 CG PRO A 47 -0.850 -17.373 -7.703 1.00 49.82 C ATOM 601 CD PRO A 47 0.568 -16.876 -8.324 1.00 50.00 C ATOM 0 HA PRO A 47 -1.125 -14.485 -6.991 1.00 50.02 H new ATOM 0 HB2 PRO A 47 -0.230 -17.054 -5.666 1.00 49.82 H new ATOM 0 HB3 PRO A 47 -1.862 -16.516 -6.007 1.00 49.82 H new ATOM 0 HG2 PRO A 47 -0.877 -18.449 -7.531 1.00 49.82 H new ATOM 0 HG3 PRO A 47 -1.696 -17.132 -8.347 1.00 49.82 H new ATOM 0 HD2 PRO A 47 1.423 -17.368 -7.860 1.00 50.00 H new ATOM 0 HD3 PRO A 47 0.641 -17.055 -9.397 1.00 50.00 H new ATOM 609 N ARG A 48 1.816 -14.829 -5.721 1.00 49.53 N ATOM 610 CA ARG A 48 2.715 -14.332 -4.687 1.00 50.07 C ATOM 611 C ARG A 48 2.730 -12.809 -4.657 1.00 50.51 C ATOM 612 O ARG A 48 2.969 -12.201 -3.613 1.00 49.49 O ATOM 613 CB ARG A 48 4.120 -14.900 -4.826 1.00 49.82 C ATOM 614 CG ARG A 48 4.242 -16.385 -4.523 1.00 49.82 C ATOM 615 CD ARG A 48 5.601 -16.944 -4.737 1.00 50.20 C ATOM 616 NE ARG A 48 5.718 -18.367 -4.462 1.00 49.30 N ATOM 617 CZ ARG A 48 6.817 -19.106 -4.708 1.00 50.64 C ATOM 618 NH1 ARG A 48 7.881 -18.573 -5.267 1.00 49.20 N ATOM 619 NH2 ARG A 48 6.789 -20.390 -4.394 1.00 49.20 N ATOM 0 H ARG A 48 2.274 -15.379 -6.448 1.00 49.53 H new ATOM 0 HA ARG A 48 2.328 -14.682 -3.730 1.00 50.07 H new ATOM 0 HB2 ARG A 48 4.470 -14.721 -5.843 1.00 49.82 H new ATOM 0 HB3 ARG A 48 4.786 -14.352 -4.159 1.00 49.82 H new ATOM 0 HG2 ARG A 48 3.950 -16.557 -3.487 1.00 49.82 H new ATOM 0 HG3 ARG A 48 3.535 -16.930 -5.148 1.00 49.82 H new ATOM 0 HD2 ARG A 48 5.897 -16.761 -5.770 1.00 50.20 H new ATOM 0 HD3 ARG A 48 6.306 -16.405 -4.103 1.00 50.20 H new ATOM 0 HE ARG A 48 4.911 -18.839 -4.054 1.00 49.30 H new ATOM 0 HH11 ARG A 48 7.883 -17.585 -5.521 1.00 49.20 H new ATOM 0 HH12 ARG A 48 8.705 -19.147 -5.446 1.00 49.20 H new ATOM 0 HH21 ARG A 48 5.951 -20.795 -3.978 1.00 49.20 H new ATOM 0 HH22 ARG A 48 7.606 -20.976 -4.568 1.00 49.20 H new ATOM 633 N TYR A 49 2.475 -12.197 -5.808 1.00 49.53 N ATOM 634 CA TYR A 49 2.471 -10.743 -5.919 1.00 50.07 C ATOM 635 C TYR A 49 1.081 -10.219 -6.254 1.00 50.51 C ATOM 636 O TYR A 49 0.932 -9.115 -6.778 1.00 49.49 O ATOM 637 CB TYR A 49 3.475 -10.284 -6.979 1.00 49.82 C ATOM 638 CG TYR A 49 4.907 -10.664 -6.674 1.00 50.00 C ATOM 639 CD1 TYR A 49 5.626 -9.996 -5.694 1.00 49.88 C ATOM 640 CD2 TYR A 49 5.535 -11.688 -7.367 1.00 49.88 C ATOM 641 CE1 TYR A 49 6.934 -10.338 -5.411 1.00 49.88 C ATOM 642 CE2 TYR A 49 6.843 -12.039 -7.091 1.00 49.88 C ATOM 643 CZ TYR A 49 7.539 -11.361 -6.112 1.00 50.11 C ATOM 644 OH TYR A 49 8.842 -11.705 -5.834 1.00 49.46 O ATOM 0 H TYR A 49 2.268 -12.686 -6.679 1.00 49.53 H new ATOM 0 HA TYR A 49 2.765 -10.335 -4.952 1.00 50.07 H new ATOM 0 HB2 TYR A 49 3.193 -10.712 -7.941 1.00 49.82 H new ATOM 0 HB3 TYR A 49 3.411 -9.201 -7.081 1.00 49.82 H new ATOM 0 HD1 TYR A 49 5.155 -9.195 -5.143 1.00 49.88 H new ATOM 0 HD2 TYR A 49 4.993 -12.220 -8.135 1.00 49.88 H new ATOM 0 HE1 TYR A 49 7.480 -9.808 -4.645 1.00 49.88 H new ATOM 0 HE2 TYR A 49 7.317 -12.840 -7.639 1.00 49.88 H new ATOM 0 HH TYR A 49 9.116 -12.445 -6.416 1.00 49.46 H new ATOM 654 N SER A 50 0.064 -11.018 -5.948 1.00 49.53 N ATOM 655 CA SER A 50 -1.318 -10.636 -6.217 1.00 50.07 C ATOM 656 C SER A 50 -1.673 -9.329 -5.520 1.00 50.51 C ATOM 657 O SER A 50 -2.534 -8.581 -5.985 1.00 49.49 O ATOM 658 CB SER A 50 -2.259 -11.741 -5.779 1.00 50.05 C ATOM 659 OG SER A 50 -2.254 -11.917 -4.389 1.00 49.34 O ATOM 0 H SER A 50 0.171 -11.935 -5.513 1.00 49.53 H new ATOM 0 HA SER A 50 -1.426 -10.483 -7.291 1.00 50.07 H new ATOM 0 HB2 SER A 50 -3.271 -11.508 -6.111 1.00 50.05 H new ATOM 0 HB3 SER A 50 -1.972 -12.674 -6.263 1.00 50.05 H new ATOM 0 HG SER A 50 -1.576 -12.581 -4.146 1.00 49.34 H new ATOM 665 N ALA A 51 -1.007 -9.059 -4.403 1.00 49.53 N ATOM 666 CA ALA A 51 -1.197 -7.807 -3.681 1.00 50.07 C ATOM 667 C ALA A 51 -0.750 -6.615 -4.517 1.00 50.51 C ATOM 668 O ALA A 51 -1.365 -5.550 -4.476 1.00 49.49 O ATOM 669 CB ALA A 51 -0.448 -7.841 -2.356 1.00 49.73 C ATOM 0 H ALA A 51 -0.330 -9.692 -3.977 1.00 49.53 H new ATOM 0 HA ALA A 51 -2.262 -7.692 -3.479 1.00 50.07 H new ATOM 0 HB1 ALA A 51 -0.599 -6.899 -1.828 1.00 49.73 H new ATOM 0 HB2 ALA A 51 -0.824 -8.663 -1.747 1.00 49.73 H new ATOM 0 HB3 ALA A 51 0.616 -7.985 -2.543 1.00 49.73 H new ATOM 675 N LEU A 52 0.325 -6.801 -5.276 1.00 49.53 N ATOM 676 CA LEU A 52 0.836 -5.753 -6.151 1.00 50.07 C ATOM 677 C LEU A 52 0.033 -5.673 -7.443 1.00 50.51 C ATOM 678 O LEU A 52 -0.107 -4.601 -8.032 1.00 49.49 O ATOM 679 CB LEU A 52 2.319 -5.995 -6.459 1.00 49.82 C ATOM 680 CG LEU A 52 3.256 -5.932 -5.246 1.00 49.91 C ATOM 681 CD1 LEU A 52 4.683 -6.250 -5.672 1.00 49.73 C ATOM 682 CD2 LEU A 52 3.178 -4.550 -4.615 1.00 49.73 C ATOM 0 H LEU A 52 0.860 -7.669 -5.302 1.00 49.53 H new ATOM 0 HA LEU A 52 0.733 -4.800 -5.632 1.00 50.07 H new ATOM 0 HB2 LEU A 52 2.421 -6.974 -6.927 1.00 49.82 H new ATOM 0 HB3 LEU A 52 2.647 -5.256 -7.190 1.00 49.82 H new ATOM 0 HG LEU A 52 2.947 -6.673 -4.509 1.00 49.91 H new ATOM 0 HD11 LEU A 52 5.341 -6.203 -4.804 1.00 49.73 H new ATOM 0 HD12 LEU A 52 4.720 -7.251 -6.101 1.00 49.73 H new ATOM 0 HD13 LEU A 52 5.011 -5.524 -6.416 1.00 49.73 H new ATOM 0 HD21 LEU A 52 3.844 -4.505 -3.753 1.00 49.73 H new ATOM 0 HD22 LEU A 52 3.479 -3.799 -5.345 1.00 49.73 H new ATOM 0 HD23 LEU A 52 2.155 -4.354 -4.294 1.00 49.73 H new ATOM 694 N ALA A 53 -0.493 -6.813 -7.878 1.00 49.53 N ATOM 695 CA ALA A 53 -1.367 -6.857 -9.044 1.00 50.07 C ATOM 696 C ALA A 53 -2.623 -6.023 -8.823 1.00 50.51 C ATOM 697 O ALA A 53 -3.097 -5.345 -9.734 1.00 49.49 O ATOM 698 CB ALA A 53 -1.734 -8.296 -9.376 1.00 49.73 C ATOM 0 H ALA A 53 -0.329 -7.719 -7.440 1.00 49.53 H new ATOM 0 HA ALA A 53 -0.826 -6.429 -9.888 1.00 50.07 H new ATOM 0 HB1 ALA A 53 -2.387 -8.313 -10.249 1.00 49.73 H new ATOM 0 HB2 ALA A 53 -0.828 -8.863 -9.590 1.00 49.73 H new ATOM 0 HB3 ALA A 53 -2.251 -8.745 -8.528 1.00 49.73 H new ATOM 704 N LYS A 54 -3.157 -6.078 -7.608 1.00 49.53 N ATOM 705 CA LYS A 54 -4.306 -5.259 -7.238 1.00 50.07 C ATOM 706 C LYS A 54 -3.890 -3.820 -6.963 1.00 50.51 C ATOM 707 O LYS A 54 -4.605 -2.880 -7.310 1.00 49.49 O ATOM 708 CB LYS A 54 -5.010 -5.846 -6.013 1.00 49.82 C ATOM 709 CG LYS A 54 -5.666 -7.199 -6.253 1.00 49.82 C ATOM 710 CD LYS A 54 -6.335 -7.721 -4.990 1.00 49.82 C ATOM 711 CE LYS A 54 -6.930 -9.105 -5.210 1.00 50.21 C ATOM 712 NZ LYS A 54 -7.576 -9.634 -3.978 1.00 49.70 N ATOM 0 H LYS A 54 -2.812 -6.682 -6.862 1.00 49.53 H new ATOM 0 HA LYS A 54 -5.000 -5.259 -8.079 1.00 50.07 H new ATOM 0 HB2 LYS A 54 -4.285 -5.946 -5.205 1.00 49.82 H new ATOM 0 HB3 LYS A 54 -5.770 -5.142 -5.674 1.00 49.82 H new ATOM 0 HG2 LYS A 54 -6.405 -7.111 -7.049 1.00 49.82 H new ATOM 0 HG3 LYS A 54 -4.916 -7.914 -6.592 1.00 49.82 H new ATOM 0 HD2 LYS A 54 -5.607 -7.761 -4.180 1.00 49.82 H new ATOM 0 HD3 LYS A 54 -7.119 -7.031 -4.680 1.00 49.82 H new ATOM 0 HE2 LYS A 54 -7.664 -9.061 -6.014 1.00 50.21 H new ATOM 0 HE3 LYS A 54 -6.146 -9.790 -5.532 1.00 50.21 H new ATOM 0 HZ1 LYS A 54 -7.969 -10.578 -4.170 1.00 49.70 H new ATOM 0 HZ2 LYS A 54 -6.870 -9.701 -3.217 1.00 49.70 H new ATOM 0 HZ3 LYS A 54 -8.341 -8.994 -3.685 1.00 49.70 H new