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= -0.012 X(o=-0.012,f=-0.13) 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+ 168:sc= 1.01 (180deg=0.901) USER MOD Single : A 32 SER OG : rot 180:sc= 0 USER MOD Single : A 33 ASN : amide:sc= -0.0146 K(o=-0.015,f=-1.2) USER MOD Single : A 35 SER OG : rot 180:sc= 0.144 USER MOD Single : A 38 GLN : amide:sc= -0.0323 X(o=-0.032,f=-0.14) USER MOD Single : A 40 MET CE :methyl -162:sc= -0.0796 (180deg=-0.171) USER MOD Single : A 41 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 42 MET CE :methyl -162:sc= -0.068 (180deg=-0.477) USER MOD Single : A 45 ASN : amide:sc= -0.0241 K(o=-0.024,f=-1.4!) USER MOD Single : A 49 TYR OH : rot 30:sc= -0.251 USER MOD Single : A 50 SER OG : rot 180:sc= 0 USER MOD Single : A 54 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 105 N ALA A 17 4.272 2.111 -3.641 1.00 49.53 N ATOM 106 CA ALA A 17 3.735 1.063 -4.502 1.00 50.07 C ATOM 107 C ALA A 17 4.559 0.920 -5.775 1.00 50.51 C ATOM 108 O ALA A 17 4.835 -0.192 -6.224 1.00 49.49 O ATOM 109 CB ALA A 17 2.279 1.349 -4.839 1.00 49.73 C ATOM 0 HA ALA A 17 3.790 0.119 -3.960 1.00 50.07 H new ATOM 0 HB1 ALA A 17 1.892 0.558 -5.482 1.00 49.73 H new ATOM 0 HB2 ALA A 17 1.694 1.388 -3.920 1.00 49.73 H new ATOM 0 HB3 ALA A 17 2.206 2.306 -5.357 1.00 49.73 H new ATOM 115 N LYS A 18 4.948 2.051 -6.352 1.00 49.53 N ATOM 116 CA LYS A 18 5.775 2.053 -7.554 1.00 50.07 C ATOM 117 C LYS A 18 7.111 1.366 -7.304 1.00 50.51 C ATOM 118 O LYS A 18 7.604 0.620 -8.151 1.00 49.49 O ATOM 119 CB LYS A 18 6.002 3.484 -8.045 1.00 49.82 C ATOM 120 CG LYS A 18 4.772 4.144 -8.651 1.00 49.82 C ATOM 121 CD LYS A 18 5.060 5.580 -9.063 1.00 49.82 C ATOM 122 CE LYS A 18 3.821 6.252 -9.635 1.00 50.21 C ATOM 123 NZ LYS A 18 4.089 7.658 -10.045 1.00 49.70 N ATOM 0 H LYS A 18 4.704 2.979 -6.007 1.00 49.53 H new ATOM 0 HA LYS A 18 5.244 1.495 -8.325 1.00 50.07 H new ATOM 0 HB2 LYS A 18 6.350 4.091 -7.209 1.00 49.82 H new ATOM 0 HB3 LYS A 18 6.799 3.478 -8.788 1.00 49.82 H new ATOM 0 HG2 LYS A 18 4.442 3.574 -9.519 1.00 49.82 H new ATOM 0 HG3 LYS A 18 3.955 4.128 -7.929 1.00 49.82 H new ATOM 0 HD2 LYS A 18 5.416 6.143 -8.200 1.00 49.82 H new ATOM 0 HD3 LYS A 18 5.859 5.594 -9.805 1.00 49.82 H new ATOM 0 HE2 LYS A 18 3.465 5.685 -10.495 1.00 50.21 H new ATOM 0 HE3 LYS A 18 3.024 6.237 -8.891 1.00 50.21 H new ATOM 0 HZ1 LYS A 18 3.219 8.079 -10.429 1.00 49.70 H new ATOM 0 HZ2 LYS A 18 4.404 8.206 -9.219 1.00 49.70 H new ATOM 0 HZ3 LYS A 18 4.831 7.672 -10.773 1.00 49.70 H new ATOM 137 N GLN A 19 7.693 1.621 -6.138 1.00 49.53 N ATOM 138 CA GLN A 19 8.932 0.964 -5.740 1.00 50.07 C ATOM 139 C GLN A 19 8.747 -0.543 -5.630 1.00 50.51 C ATOM 140 O GLN A 19 9.602 -1.318 -6.060 1.00 49.49 O ATOM 141 CB GLN A 19 9.430 1.522 -4.404 1.00 49.82 C ATOM 142 CG GLN A 19 10.755 0.941 -3.941 1.00 49.82 C ATOM 143 CD GLN A 19 11.896 1.281 -4.882 1.00 50.55 C ATOM 144 OE1 GLN A 19 12.070 2.438 -5.277 1.00 49.45 O ATOM 145 NE2 GLN A 19 12.680 0.274 -5.249 1.00 49.38 N ATOM 0 H GLN A 19 7.326 2.279 -5.451 1.00 49.53 H new ATOM 0 HA GLN A 19 9.675 1.165 -6.512 1.00 50.07 H new ATOM 0 HB2 GLN A 19 9.531 2.604 -4.490 1.00 49.82 H new ATOM 0 HB3 GLN A 19 8.676 1.332 -3.640 1.00 49.82 H new ATOM 0 HG2 GLN A 19 10.985 1.317 -2.944 1.00 49.82 H new ATOM 0 HG3 GLN A 19 10.665 -0.142 -3.860 1.00 49.82 H new ATOM 0 HE21 GLN A 19 12.500 -0.667 -4.898 1.00 49.38 H new ATOM 0 HE22 GLN A 19 13.463 0.441 -5.882 1.00 49.38 H new ATOM 154 N ALA A 20 7.622 -0.956 -5.053 1.00 49.53 N ATOM 155 CA ALA A 20 7.299 -2.372 -4.929 1.00 50.07 C ATOM 156 C ALA A 20 7.115 -3.016 -6.297 1.00 50.51 C ATOM 157 O ALA A 20 7.483 -4.172 -6.504 1.00 49.49 O ATOM 158 CB ALA A 20 6.050 -2.558 -4.080 1.00 49.73 C ATOM 0 H ALA A 20 6.919 -0.328 -4.664 1.00 49.53 H new ATOM 0 HA ALA A 20 8.135 -2.867 -4.435 1.00 50.07 H new ATOM 0 HB1 ALA A 20 5.822 -3.621 -3.997 1.00 49.73 H new ATOM 0 HB2 ALA A 20 6.221 -2.144 -3.086 1.00 49.73 H new ATOM 0 HB3 ALA A 20 5.212 -2.042 -4.548 1.00 49.73 H new ATOM 164 N PHE A 21 6.544 -2.261 -7.229 1.00 49.53 N ATOM 165 CA PHE A 21 6.375 -2.731 -8.600 1.00 50.07 C ATOM 166 C PHE A 21 7.723 -2.988 -9.263 1.00 50.51 C ATOM 167 O PHE A 21 7.900 -3.984 -9.964 1.00 49.49 O ATOM 168 CB PHE A 21 5.571 -1.719 -9.417 1.00 49.82 C ATOM 169 CG PHE A 21 4.084 -1.888 -9.298 1.00 50.00 C ATOM 170 CD1 PHE A 21 3.461 -3.032 -9.773 1.00 49.88 C ATOM 171 CD2 PHE A 21 3.303 -0.904 -8.709 1.00 49.88 C ATOM 172 CE1 PHE A 21 2.092 -3.190 -9.666 1.00 49.88 C ATOM 173 CE2 PHE A 21 1.935 -1.058 -8.599 1.00 49.88 C ATOM 174 CZ PHE A 21 1.329 -2.201 -9.077 1.00 49.88 C ATOM 0 H PHE A 21 6.190 -1.320 -7.060 1.00 49.53 H new ATOM 0 HA PHE A 21 5.827 -3.673 -8.566 1.00 50.07 H new ATOM 0 HB2 PHE A 21 5.840 -0.712 -9.097 1.00 49.82 H new ATOM 0 HB3 PHE A 21 5.854 -1.806 -10.466 1.00 49.82 H new ATOM 0 HD1 PHE A 21 4.053 -3.810 -10.233 1.00 49.88 H new ATOM 0 HD2 PHE A 21 3.771 -0.007 -8.332 1.00 49.88 H new ATOM 0 HE1 PHE A 21 1.620 -4.085 -10.042 1.00 49.88 H new ATOM 0 HE2 PHE A 21 1.340 -0.283 -8.139 1.00 49.88 H new ATOM 0 HZ PHE A 21 0.259 -2.322 -8.991 1.00 49.88 H new ATOM 184 N LYS A 22 8.670 -2.083 -9.037 1.00 49.53 N ATOM 185 CA LYS A 22 10.013 -2.229 -9.583 1.00 50.07 C ATOM 186 C LYS A 22 10.729 -3.428 -8.974 1.00 50.51 C ATOM 187 O LYS A 22 11.447 -4.151 -9.664 1.00 49.49 O ATOM 188 CB LYS A 22 10.829 -0.956 -9.347 1.00 49.82 C ATOM 189 CG LYS A 22 10.359 0.249 -10.153 1.00 49.82 C ATOM 190 CD LYS A 22 11.190 1.483 -9.836 1.00 49.82 C ATOM 191 CE LYS A 22 10.682 2.702 -10.594 1.00 50.21 C ATOM 192 NZ LYS A 22 11.482 3.919 -10.287 1.00 49.70 N ATOM 0 H LYS A 22 8.531 -1.241 -8.479 1.00 49.53 H new ATOM 0 HA LYS A 22 9.919 -2.397 -10.656 1.00 50.07 H new ATOM 0 HB2 LYS A 22 10.792 -0.706 -8.287 1.00 49.82 H new ATOM 0 HB3 LYS A 22 11.872 -1.157 -9.591 1.00 49.82 H new ATOM 0 HG2 LYS A 22 10.427 0.026 -11.218 1.00 49.82 H new ATOM 0 HG3 LYS A 22 9.310 0.448 -9.935 1.00 49.82 H new ATOM 0 HD2 LYS A 22 11.159 1.680 -8.764 1.00 49.82 H new ATOM 0 HD3 LYS A 22 12.232 1.299 -10.096 1.00 49.82 H new ATOM 0 HE2 LYS A 22 10.718 2.504 -11.665 1.00 50.21 H new ATOM 0 HE3 LYS A 22 9.638 2.880 -10.338 1.00 50.21 H new ATOM 0 HZ1 LYS A 22 11.105 4.727 -10.822 1.00 49.70 H new ATOM 0 HZ2 LYS A 22 11.427 4.123 -9.269 1.00 49.70 H new ATOM 0 HZ3 LYS A 22 12.474 3.759 -10.555 1.00 49.70 H new ATOM 206 N GLU A 23 10.526 -3.635 -7.677 1.00 49.53 N ATOM 207 CA GLU A 23 11.122 -4.769 -6.980 1.00 50.07 C ATOM 208 C GLU A 23 10.603 -6.090 -7.534 1.00 50.51 C ATOM 209 O GLU A 23 11.374 -7.020 -7.772 1.00 49.49 O ATOM 210 CB GLU A 23 10.840 -4.682 -5.478 1.00 49.82 C ATOM 211 CG GLU A 23 11.617 -3.592 -4.755 1.00 49.72 C ATOM 212 CD GLU A 23 11.128 -3.417 -3.344 1.00 50.62 C ATOM 213 OE1 GLU A 23 10.171 -4.058 -2.983 1.00 49.24 O ATOM 214 OE2 GLU A 23 11.778 -2.727 -2.593 1.00 49.24 O ATOM 0 H GLU A 23 9.953 -3.032 -7.087 1.00 49.53 H new ATOM 0 HA GLU A 23 12.199 -4.731 -7.141 1.00 50.07 H new ATOM 0 HB2 GLU A 23 9.774 -4.510 -5.330 1.00 49.82 H new ATOM 0 HB3 GLU A 23 11.075 -5.643 -5.020 1.00 49.82 H new ATOM 0 HG2 GLU A 23 12.678 -3.843 -4.746 1.00 49.72 H new ATOM 0 HG3 GLU A 23 11.517 -2.651 -5.296 1.00 49.72 H new ATOM 221 N ALA A 24 9.292 -6.166 -7.738 1.00 49.53 N ATOM 222 CA ALA A 24 8.675 -7.355 -8.313 1.00 50.07 C ATOM 223 C ALA A 24 9.133 -7.576 -9.749 1.00 50.51 C ATOM 224 O ALA A 24 9.390 -8.706 -10.162 1.00 49.49 O ATOM 225 CB ALA A 24 7.158 -7.248 -8.248 1.00 49.73 C ATOM 0 H ALA A 24 8.636 -5.418 -7.513 1.00 49.53 H new ATOM 0 HA ALA A 24 8.992 -8.216 -7.725 1.00 50.07 H new ATOM 0 HB1 ALA A 24 6.711 -8.143 -8.681 1.00 49.73 H new ATOM 0 HB2 ALA A 24 6.844 -7.152 -7.209 1.00 49.73 H new ATOM 0 HB3 ALA A 24 6.831 -6.372 -8.808 1.00 49.73 H new ATOM 231 N LEU A 25 9.235 -6.488 -10.506 1.00 49.53 N ATOM 232 CA LEU A 25 9.739 -6.550 -11.873 1.00 50.07 C ATOM 233 C LEU A 25 11.101 -7.229 -11.927 1.00 50.51 C ATOM 234 O LEU A 25 11.348 -8.080 -12.783 1.00 49.49 O ATOM 235 CB LEU A 25 9.821 -5.140 -12.472 1.00 49.82 C ATOM 236 CG LEU A 25 10.177 -5.085 -13.963 1.00 49.91 C ATOM 237 CD1 LEU A 25 9.771 -3.740 -14.547 1.00 49.73 C ATOM 238 CD2 LEU A 25 11.671 -5.319 -14.137 1.00 49.73 C ATOM 0 H LEU A 25 8.975 -5.552 -10.195 1.00 49.53 H new ATOM 0 HA LEU A 25 9.043 -7.146 -12.464 1.00 50.07 H new ATOM 0 HB2 LEU A 25 8.862 -4.644 -12.325 1.00 49.82 H new ATOM 0 HB3 LEU A 25 10.564 -4.569 -11.916 1.00 49.82 H new ATOM 0 HG LEU A 25 9.634 -5.866 -14.496 1.00 49.91 H new ATOM 0 HD11 LEU A 25 10.028 -3.711 -15.606 1.00 49.73 H new ATOM 0 HD12 LEU A 25 8.696 -3.602 -14.430 1.00 49.73 H new ATOM 0 HD13 LEU A 25 10.298 -2.942 -14.024 1.00 49.73 H new ATOM 0 HD21 LEU A 25 11.924 -5.280 -15.196 1.00 49.73 H new ATOM 0 HD22 LEU A 25 12.225 -4.547 -13.603 1.00 49.73 H new ATOM 0 HD23 LEU A 25 11.935 -6.298 -13.737 1.00 49.73 H new ATOM 250 N LYS A 26 11.984 -6.849 -11.009 1.00 49.53 N ATOM 251 CA LYS A 26 13.306 -7.455 -10.922 1.00 50.07 C ATOM 252 C LYS A 26 13.221 -8.896 -10.435 1.00 50.51 C ATOM 253 O LYS A 26 13.963 -9.763 -10.898 1.00 49.49 O ATOM 254 CB LYS A 26 14.208 -6.639 -9.994 1.00 49.82 C ATOM 255 CG LYS A 26 14.592 -5.268 -10.535 1.00 49.82 C ATOM 256 CD LYS A 26 15.457 -4.504 -9.543 1.00 49.82 C ATOM 257 CE LYS A 26 15.791 -3.111 -10.058 1.00 50.21 C ATOM 258 NZ LYS A 26 16.621 -2.345 -9.089 1.00 49.70 N ATOM 0 H LYS A 26 11.807 -6.123 -10.315 1.00 49.53 H new ATOM 0 HA LYS A 26 13.738 -7.459 -11.923 1.00 50.07 H new ATOM 0 HB2 LYS A 26 13.702 -6.510 -9.037 1.00 49.82 H new ATOM 0 HB3 LYS A 26 15.118 -7.207 -9.800 1.00 49.82 H new ATOM 0 HG2 LYS A 26 15.130 -5.384 -11.476 1.00 49.82 H new ATOM 0 HG3 LYS A 26 13.691 -4.695 -10.752 1.00 49.82 H new ATOM 0 HD2 LYS A 26 14.937 -4.426 -8.588 1.00 49.82 H new ATOM 0 HD3 LYS A 26 16.378 -5.057 -9.360 1.00 49.82 H new ATOM 0 HE2 LYS A 26 16.322 -3.192 -11.006 1.00 50.21 H new ATOM 0 HE3 LYS A 26 14.868 -2.566 -10.256 1.00 50.21 H new ATOM 0 HZ1 LYS A 26 16.827 -1.402 -9.477 1.00 49.70 H new ATOM 0 HZ2 LYS A 26 16.104 -2.245 -8.192 1.00 49.70 H new ATOM 0 HZ3 LYS A 26 17.513 -2.852 -8.920 1.00 49.70 H new ATOM 272 N GLU A 27 12.311 -9.146 -9.499 1.00 49.53 N ATOM 273 CA GLU A 27 12.110 -10.488 -8.966 1.00 50.07 C ATOM 274 C GLU A 27 11.671 -11.454 -10.058 1.00 50.51 C ATOM 275 O GLU A 27 12.002 -12.639 -10.022 1.00 49.49 O ATOM 276 CB GLU A 27 11.078 -10.466 -7.836 1.00 49.82 C ATOM 277 CG GLU A 27 10.831 -11.819 -7.185 1.00 49.72 C ATOM 278 CD GLU A 27 12.052 -12.304 -6.453 1.00 50.62 C ATOM 279 OE1 GLU A 27 12.969 -11.536 -6.293 1.00 49.24 O ATOM 280 OE2 GLU A 27 12.022 -13.405 -5.955 1.00 49.24 O ATOM 0 H GLU A 27 11.701 -8.436 -9.094 1.00 49.53 H new ATOM 0 HA GLU A 27 13.063 -10.835 -8.568 1.00 50.07 H new ATOM 0 HB2 GLU A 27 11.409 -9.763 -7.071 1.00 49.82 H new ATOM 0 HB3 GLU A 27 10.134 -10.088 -8.229 1.00 49.82 H new ATOM 0 HG2 GLU A 27 9.994 -11.744 -6.491 1.00 49.72 H new ATOM 0 HG3 GLU A 27 10.549 -12.545 -7.947 1.00 49.72 H new ATOM 287 N LYS A 28 10.924 -10.941 -11.030 1.00 49.53 N ATOM 288 CA LYS A 28 10.449 -11.754 -12.142 1.00 50.07 C ATOM 289 C LYS A 28 11.379 -11.645 -13.342 1.00 50.51 C ATOM 290 O LYS A 28 11.050 -12.096 -14.439 1.00 49.49 O ATOM 291 CB LYS A 28 9.029 -11.345 -12.538 1.00 49.82 C ATOM 292 CG LYS A 28 8.018 -11.396 -11.400 1.00 49.82 C ATOM 293 CD LYS A 28 7.604 -12.828 -11.092 1.00 49.82 C ATOM 294 CE LYS A 28 8.614 -13.514 -10.184 1.00 50.21 C ATOM 295 NZ LYS A 28 8.107 -14.816 -9.674 1.00 49.70 N ATOM 0 H LYS A 28 10.634 -9.964 -11.069 1.00 49.53 H new ATOM 0 HA LYS A 28 10.439 -12.793 -11.813 1.00 50.07 H new ATOM 0 HB2 LYS A 28 9.055 -10.332 -12.940 1.00 49.82 H new ATOM 0 HB3 LYS A 28 8.687 -11.998 -13.341 1.00 49.82 H new ATOM 0 HG2 LYS A 28 8.448 -10.940 -10.508 1.00 49.82 H new ATOM 0 HG3 LYS A 28 7.138 -10.810 -11.666 1.00 49.82 H new ATOM 0 HD2 LYS A 28 6.624 -12.831 -10.616 1.00 49.82 H new ATOM 0 HD3 LYS A 28 7.508 -13.389 -12.022 1.00 49.82 H new ATOM 0 HE2 LYS A 28 9.543 -13.675 -10.731 1.00 50.21 H new ATOM 0 HE3 LYS A 28 8.848 -12.861 -9.343 1.00 50.21 H new ATOM 0 HZ1 LYS A 28 8.887 -15.343 -9.232 1.00 49.70 H new ATOM 0 HZ2 LYS A 28 7.361 -14.646 -8.970 1.00 49.70 H new ATOM 0 HZ3 LYS A 28 7.718 -15.370 -10.463 1.00 49.70 H new ATOM 309 N ARG A 29 12.544 -11.043 -13.127 1.00 49.53 N ATOM 310 CA ARG A 29 13.524 -10.868 -14.193 1.00 50.07 C ATOM 311 C ARG A 29 12.849 -10.499 -15.507 1.00 50.51 C ATOM 312 O ARG A 29 13.045 -11.163 -16.525 1.00 49.49 O ATOM 313 CB ARG A 29 14.422 -12.087 -14.352 1.00 49.82 C ATOM 314 CG ARG A 29 15.314 -12.383 -13.157 1.00 49.82 C ATOM 315 CD ARG A 29 16.267 -13.504 -13.366 1.00 50.20 C ATOM 316 NE ARG A 29 17.052 -13.855 -12.193 1.00 49.30 N ATOM 317 CZ ARG A 29 17.940 -14.867 -12.143 1.00 50.64 C ATOM 318 NH1 ARG A 29 18.132 -15.652 -13.180 1.00 49.20 N ATOM 319 NH2 ARG A 29 18.598 -15.064 -11.013 1.00 49.20 N ATOM 0 H ARG A 29 12.833 -10.668 -12.224 1.00 49.53 H new ATOM 0 HA ARG A 29 14.167 -10.037 -13.903 1.00 50.07 H new ATOM 0 HB2 ARG A 29 13.797 -12.959 -14.545 1.00 49.82 H new ATOM 0 HB3 ARG A 29 15.051 -11.945 -15.231 1.00 49.82 H new ATOM 0 HG2 ARG A 29 15.878 -11.484 -12.908 1.00 49.82 H new ATOM 0 HG3 ARG A 29 14.685 -12.612 -12.297 1.00 49.82 H new ATOM 0 HD2 ARG A 29 15.709 -14.383 -13.691 1.00 50.20 H new ATOM 0 HD3 ARG A 29 16.946 -13.240 -14.177 1.00 50.20 H new ATOM 0 HE ARG A 29 16.921 -13.296 -11.350 1.00 49.30 H new ATOM 0 HH11 ARG A 29 17.605 -15.499 -14.040 1.00 49.20 H new ATOM 0 HH12 ARG A 29 18.808 -16.414 -13.125 1.00 49.20 H new ATOM 0 HH21 ARG A 29 18.427 -14.458 -10.211 1.00 49.20 H new ATOM 0 HH22 ARG A 29 19.277 -15.822 -10.944 1.00 49.20 H new ATOM 333 N VAL A 30 12.054 -9.435 -15.479 1.00 49.53 N ATOM 334 CA VAL A 30 11.358 -8.967 -16.672 1.00 50.07 C ATOM 335 C VAL A 30 12.320 -8.296 -17.644 1.00 50.51 C ATOM 336 O VAL A 30 12.960 -7.298 -17.310 1.00 49.49 O ATOM 337 CB VAL A 30 10.230 -7.979 -16.318 1.00 49.91 C ATOM 338 CG1 VAL A 30 9.551 -7.471 -17.580 1.00 49.73 C ATOM 339 CG2 VAL A 30 9.215 -8.638 -15.396 1.00 49.73 C ATOM 0 H VAL A 30 11.875 -8.880 -14.642 1.00 49.53 H new ATOM 0 HA VAL A 30 10.922 -9.847 -17.146 1.00 50.07 H new ATOM 0 HB VAL A 30 10.669 -7.128 -15.797 1.00 49.91 H new ATOM 0 HG11 VAL A 30 8.757 -6.774 -17.311 1.00 49.73 H new ATOM 0 HG12 VAL A 30 10.283 -6.962 -18.207 1.00 49.73 H new ATOM 0 HG13 VAL A 30 9.126 -8.312 -18.128 1.00 49.73 H new ATOM 0 HG21 VAL A 30 8.425 -7.926 -15.156 1.00 49.73 H new ATOM 0 HG22 VAL A 30 8.782 -9.506 -15.893 1.00 49.73 H new ATOM 0 HG23 VAL A 30 9.709 -8.955 -14.478 1.00 49.73 H new ATOM 349 N PRO A 31 12.418 -8.848 -18.848 1.00 49.71 N ATOM 350 CA PRO A 31 13.360 -8.354 -19.844 1.00 50.02 C ATOM 351 C PRO A 31 13.161 -6.864 -20.099 1.00 50.51 C ATOM 352 O PRO A 31 12.037 -6.364 -20.064 1.00 49.49 O ATOM 353 CB PRO A 31 13.064 -9.198 -21.095 1.00 49.82 C ATOM 354 CG PRO A 31 12.462 -10.472 -20.569 1.00 49.82 C ATOM 355 CD PRO A 31 11.513 -9.867 -19.398 1.00 50.00 C ATOM 0 HA PRO A 31 14.398 -8.450 -19.526 1.00 50.02 H new ATOM 0 HB2 PRO A 31 12.376 -8.683 -21.765 1.00 49.82 H new ATOM 0 HB3 PRO A 31 13.973 -9.396 -21.662 1.00 49.82 H new ATOM 0 HG2 PRO A 31 11.896 -11.011 -21.329 1.00 49.82 H new ATOM 0 HG3 PRO A 31 13.214 -11.161 -20.183 1.00 49.82 H new ATOM 0 HD2 PRO A 31 10.589 -9.439 -19.788 1.00 50.00 H new ATOM 0 HD3 PRO A 31 11.230 -10.617 -18.660 1.00 50.00 H new ATOM 363 N SER A 32 14.259 -6.161 -20.353 1.00 49.53 N ATOM 364 CA SER A 32 14.206 -4.731 -20.631 1.00 50.07 C ATOM 365 C SER A 32 13.468 -4.450 -21.934 1.00 50.51 C ATOM 366 O SER A 32 13.035 -3.325 -22.184 1.00 49.49 O ATOM 367 CB SER A 32 15.607 -4.155 -20.682 1.00 50.05 C ATOM 368 OG SER A 32 16.342 -4.655 -21.766 1.00 49.34 O ATOM 0 H SER A 32 15.198 -6.559 -20.372 1.00 49.53 H new ATOM 0 HA SER A 32 13.655 -4.249 -19.823 1.00 50.07 H new ATOM 0 HB2 SER A 32 15.550 -3.069 -20.753 1.00 50.05 H new ATOM 0 HB3 SER A 32 16.128 -4.387 -19.753 1.00 50.05 H new ATOM 0 HG SER A 32 17.238 -4.258 -21.764 1.00 49.34 H new ATOM 374 N ASN A 33 13.330 -5.479 -22.763 1.00 49.53 N ATOM 375 CA ASN A 33 12.632 -5.349 -24.036 1.00 50.07 C ATOM 376 C ASN A 33 11.127 -5.512 -23.859 1.00 50.51 C ATOM 377 O ASN A 33 10.351 -5.230 -24.772 1.00 49.49 O ATOM 378 CB ASN A 33 13.150 -6.344 -25.058 1.00 49.82 C ATOM 379 CG ASN A 33 14.539 -6.038 -25.550 1.00 50.55 C ATOM 380 OD1 ASN A 33 14.993 -4.889 -25.513 1.00 49.45 O ATOM 381 ND2 ASN A 33 15.183 -7.044 -26.084 1.00 49.38 N ATOM 0 H ASN A 33 13.693 -6.414 -22.575 1.00 49.53 H new ATOM 0 HA ASN A 33 12.829 -4.344 -24.409 1.00 50.07 H new ATOM 0 HB2 ASN A 33 13.141 -7.341 -24.618 1.00 49.82 H new ATOM 0 HB3 ASN A 33 12.469 -6.365 -25.909 1.00 49.82 H new ATOM 0 HD21 ASN A 33 16.105 -6.899 -26.496 1.00 49.38 H new ATOM 0 HD22 ASN A 33 14.763 -7.974 -26.089 1.00 49.38 H new ATOM 388 N ALA A 34 10.723 -5.970 -22.679 1.00 49.53 N ATOM 389 CA ALA A 34 9.308 -6.155 -22.374 1.00 50.07 C ATOM 390 C ALA A 34 8.632 -4.824 -22.069 1.00 50.51 C ATOM 391 O ALA A 34 9.241 -3.927 -21.486 1.00 49.49 O ATOM 392 CB ALA A 34 9.140 -7.119 -21.209 1.00 49.73 C ATOM 0 H ALA A 34 11.355 -6.220 -21.918 1.00 49.53 H new ATOM 0 HA ALA A 34 8.825 -6.581 -23.253 1.00 50.07 H new ATOM 0 HB1 ALA A 34 8.079 -7.247 -20.993 1.00 49.73 H new ATOM 0 HB2 ALA A 34 9.577 -8.083 -21.469 1.00 49.73 H new ATOM 0 HB3 ALA A 34 9.644 -6.718 -20.329 1.00 49.73 H new ATOM 398 N SER A 35 7.370 -4.703 -22.466 1.00 49.53 N ATOM 399 CA SER A 35 6.613 -3.476 -22.250 1.00 50.07 C ATOM 400 C SER A 35 6.218 -3.323 -20.788 1.00 50.51 C ATOM 401 O SER A 35 6.355 -4.256 -19.997 1.00 49.49 O ATOM 402 CB SER A 35 5.382 -3.459 -23.135 1.00 50.05 C ATOM 403 OG SER A 35 4.431 -4.406 -22.732 1.00 49.34 O ATOM 0 H SER A 35 6.849 -5.441 -22.940 1.00 49.53 H new ATOM 0 HA SER A 35 7.251 -2.633 -22.514 1.00 50.07 H new ATOM 0 HB2 SER A 35 4.935 -2.465 -23.114 1.00 50.05 H new ATOM 0 HB3 SER A 35 5.675 -3.656 -24.166 1.00 50.05 H new ATOM 0 HG SER A 35 3.653 -4.362 -23.326 1.00 49.34 H new ATOM 409 N TRP A 36 5.725 -2.141 -20.433 1.00 49.53 N ATOM 410 CA TRP A 36 5.244 -1.885 -19.081 1.00 50.07 C ATOM 411 C TRP A 36 4.112 -2.834 -18.711 1.00 50.51 C ATOM 412 O TRP A 36 4.105 -3.413 -17.624 1.00 49.49 O ATOM 413 CB TRP A 36 4.777 -0.434 -18.946 1.00 49.82 C ATOM 414 CG TRP A 36 4.273 -0.093 -17.577 1.00 49.97 C ATOM 415 CD1 TRP A 36 5.021 0.294 -16.505 1.00 50.03 C ATOM 416 CD2 TRP A 36 2.910 -0.105 -17.133 1.00 49.98 C ATOM 417 NE1 TRP A 36 4.211 0.521 -15.421 1.00 49.39 N ATOM 418 CE2 TRP A 36 2.909 0.285 -15.782 1.00 50.13 C ATOM 419 CE3 TRP A 36 1.691 -0.407 -17.750 1.00 49.88 C ATOM 420 CZ2 TRP A 36 1.743 0.378 -15.037 1.00 49.88 C ATOM 421 CZ3 TRP A 36 0.522 -0.313 -17.004 1.00 49.88 C ATOM 422 CH2 TRP A 36 0.548 0.070 -15.686 1.00 49.88 C ATOM 0 H TRP A 36 5.648 -1.344 -21.065 1.00 49.53 H new ATOM 0 HA TRP A 36 6.072 -2.057 -18.394 1.00 50.07 H new ATOM 0 HB2 TRP A 36 5.604 0.230 -19.196 1.00 49.82 H new ATOM 0 HB3 TRP A 36 3.987 -0.246 -19.673 1.00 49.82 H new ATOM 0 HD1 TRP A 36 6.095 0.406 -16.508 1.00 50.03 H new ATOM 0 HE1 TRP A 36 4.526 0.817 -14.497 1.00 49.39 H new ATOM 0 HE3 TRP A 36 1.659 -0.708 -18.787 1.00 49.88 H new ATOM 0 HZ2 TRP A 36 1.760 0.676 -13.999 1.00 49.88 H new ATOM 0 HZ3 TRP A 36 -0.424 -0.546 -17.470 1.00 49.88 H new ATOM 0 HH2 TRP A 36 -0.380 0.134 -15.138 1.00 49.88 H new ATOM 433 N GLU A 37 3.156 -2.990 -19.619 1.00 49.53 N ATOM 434 CA GLU A 37 2.029 -3.889 -19.400 1.00 50.07 C ATOM 435 C GLU A 37 2.499 -5.326 -19.216 1.00 50.51 C ATOM 436 O GLU A 37 1.984 -6.054 -18.367 1.00 49.49 O ATOM 437 CB GLU A 37 1.042 -3.804 -20.566 1.00 49.82 C ATOM 438 CG GLU A 37 0.264 -2.498 -20.639 1.00 49.72 C ATOM 439 CD GLU A 37 -0.583 -2.434 -21.880 1.00 50.62 C ATOM 440 OE1 GLU A 37 -0.502 -3.336 -22.678 1.00 49.24 O ATOM 441 OE2 GLU A 37 -1.394 -1.543 -21.976 1.00 49.24 O ATOM 0 H GLU A 37 3.139 -2.505 -20.516 1.00 49.53 H new ATOM 0 HA GLU A 37 1.525 -3.575 -18.486 1.00 50.07 H new ATOM 0 HB2 GLU A 37 1.589 -3.939 -21.499 1.00 49.82 H new ATOM 0 HB3 GLU A 37 0.335 -4.630 -20.488 1.00 49.82 H new ATOM 0 HG2 GLU A 37 -0.370 -2.401 -19.758 1.00 49.72 H new ATOM 0 HG3 GLU A 37 0.958 -1.658 -20.626 1.00 49.72 H new ATOM 448 N GLN A 38 3.482 -5.729 -20.015 1.00 49.53 N ATOM 449 CA GLN A 38 4.063 -7.060 -19.902 1.00 50.07 C ATOM 450 C GLN A 38 4.670 -7.281 -18.522 1.00 50.51 C ATOM 451 O GLN A 38 4.515 -8.349 -17.929 1.00 49.49 O ATOM 452 CB GLN A 38 5.133 -7.272 -20.977 1.00 49.82 C ATOM 453 CG GLN A 38 5.736 -8.665 -20.990 1.00 49.82 C ATOM 454 CD GLN A 38 4.718 -9.732 -21.349 1.00 50.55 C ATOM 455 OE1 GLN A 38 3.980 -9.601 -22.329 1.00 49.45 O ATOM 456 NE2 GLN A 38 4.671 -10.794 -20.553 1.00 49.38 N ATOM 0 H GLN A 38 3.893 -5.151 -20.748 1.00 49.53 H new ATOM 0 HA GLN A 38 3.261 -7.784 -20.047 1.00 50.07 H new ATOM 0 HB2 GLN A 38 4.695 -7.069 -21.954 1.00 49.82 H new ATOM 0 HB3 GLN A 38 5.931 -6.544 -20.828 1.00 49.82 H new ATOM 0 HG2 GLN A 38 6.558 -8.696 -21.705 1.00 49.82 H new ATOM 0 HG3 GLN A 38 6.158 -8.885 -20.009 1.00 49.82 H new ATOM 0 HE21 GLN A 38 5.301 -10.860 -19.753 1.00 49.38 H new ATOM 0 HE22 GLN A 38 4.005 -11.543 -20.741 1.00 49.38 H new ATOM 465 N ALA A 39 5.363 -6.267 -18.017 1.00 49.53 N ATOM 466 CA ALA A 39 5.936 -6.322 -16.678 1.00 50.07 C ATOM 467 C ALA A 39 4.853 -6.485 -15.621 1.00 50.51 C ATOM 468 O ALA A 39 5.001 -7.266 -14.680 1.00 49.49 O ATOM 469 CB ALA A 39 6.765 -5.075 -16.404 1.00 49.73 C ATOM 0 H ALA A 39 5.542 -5.395 -18.516 1.00 49.53 H new ATOM 0 HA ALA A 39 6.588 -7.194 -16.627 1.00 50.07 H new ATOM 0 HB1 ALA A 39 7.186 -5.131 -15.400 1.00 49.73 H new ATOM 0 HB2 ALA A 39 7.573 -5.008 -17.133 1.00 49.73 H new ATOM 0 HB3 ALA A 39 6.131 -4.192 -16.482 1.00 49.73 H new ATOM 475 N MET A 40 3.762 -5.744 -15.780 1.00 49.53 N ATOM 476 CA MET A 40 2.642 -5.818 -14.849 1.00 50.07 C ATOM 477 C MET A 40 2.010 -7.204 -14.856 1.00 50.51 C ATOM 478 O MET A 40 1.585 -7.709 -13.816 1.00 49.49 O ATOM 479 CB MET A 40 1.597 -4.759 -15.194 1.00 49.82 C ATOM 480 CG MET A 40 2.065 -3.324 -14.995 1.00 49.86 C ATOM 481 SD MET A 40 2.550 -2.981 -13.291 1.00 49.91 S ATOM 482 CE MET A 40 4.332 -3.089 -13.419 1.00 49.78 C ATOM 0 H MET A 40 3.629 -5.084 -16.546 1.00 49.53 H new ATOM 0 HA MET A 40 3.024 -5.627 -13.846 1.00 50.07 H new ATOM 0 HB2 MET A 40 1.295 -4.889 -16.233 1.00 49.82 H new ATOM 0 HB3 MET A 40 0.711 -4.927 -14.582 1.00 49.82 H new ATOM 0 HG2 MET A 40 2.909 -3.126 -15.656 1.00 49.86 H new ATOM 0 HG3 MET A 40 1.266 -2.642 -15.286 1.00 49.86 H new ATOM 0 HE1 MET A 40 4.761 -3.221 -12.426 1.00 49.78 H new ATOM 0 HE2 MET A 40 4.601 -3.939 -14.046 1.00 49.78 H new ATOM 0 HE3 MET A 40 4.721 -2.173 -13.863 1.00 49.78 H new ATOM 492 N LYS A 41 1.950 -7.815 -16.034 1.00 49.53 N ATOM 493 CA LYS A 41 1.388 -9.154 -16.175 1.00 50.07 C ATOM 494 C LYS A 41 2.254 -10.191 -15.472 1.00 50.51 C ATOM 495 O LYS A 41 1.742 -11.093 -14.808 1.00 49.49 O ATOM 496 CB LYS A 41 1.231 -9.515 -17.652 1.00 49.82 C ATOM 497 CG LYS A 41 0.113 -8.767 -18.368 1.00 49.82 C ATOM 498 CD LYS A 41 0.038 -9.156 -19.837 1.00 49.82 C ATOM 499 CE LYS A 41 -1.055 -8.382 -20.560 1.00 50.21 C ATOM 500 NZ LYS A 41 -1.143 -8.756 -21.998 1.00 49.70 N ATOM 0 H LYS A 41 2.284 -7.404 -16.906 1.00 49.53 H new ATOM 0 HA LYS A 41 0.405 -9.155 -15.704 1.00 50.07 H new ATOM 0 HB2 LYS A 41 2.172 -9.314 -18.164 1.00 49.82 H new ATOM 0 HB3 LYS A 41 1.045 -10.586 -17.734 1.00 49.82 H new ATOM 0 HG2 LYS A 41 -0.839 -8.982 -17.884 1.00 49.82 H new ATOM 0 HG3 LYS A 41 0.278 -7.693 -18.282 1.00 49.82 H new ATOM 0 HD2 LYS A 41 0.999 -8.965 -20.315 1.00 49.82 H new ATOM 0 HD3 LYS A 41 -0.154 -10.226 -19.923 1.00 49.82 H new ATOM 0 HE2 LYS A 41 -2.014 -8.571 -20.077 1.00 50.21 H new ATOM 0 HE3 LYS A 41 -0.860 -7.313 -20.474 1.00 50.21 H new ATOM 0 HZ1 LYS A 41 -1.899 -8.207 -22.454 1.00 49.70 H new ATOM 0 HZ2 LYS A 41 -0.237 -8.552 -22.466 1.00 49.70 H new ATOM 0 HZ3 LYS A 41 -1.355 -9.771 -22.080 1.00 49.70 H new ATOM 514 N MET A 42 3.567 -10.058 -15.621 1.00 49.53 N ATOM 515 CA MET A 42 4.508 -10.955 -14.960 1.00 50.07 C ATOM 516 C MET A 42 4.353 -10.898 -13.446 1.00 50.51 C ATOM 517 O MET A 42 4.514 -11.905 -12.757 1.00 49.49 O ATOM 518 CB MET A 42 5.939 -10.604 -15.359 1.00 49.82 C ATOM 519 CG MET A 42 6.305 -10.979 -16.788 1.00 49.86 C ATOM 520 SD MET A 42 6.262 -12.760 -17.073 1.00 49.91 S ATOM 521 CE MET A 42 7.613 -13.303 -16.031 1.00 49.78 C ATOM 0 H MET A 42 4.005 -9.337 -16.194 1.00 49.53 H new ATOM 0 HA MET A 42 4.288 -11.973 -15.282 1.00 50.07 H new ATOM 0 HB2 MET A 42 6.087 -9.532 -15.229 1.00 49.82 H new ATOM 0 HB3 MET A 42 6.626 -11.105 -14.678 1.00 49.82 H new ATOM 0 HG2 MET A 42 5.616 -10.488 -17.476 1.00 49.86 H new ATOM 0 HG3 MET A 42 7.303 -10.603 -17.014 1.00 49.86 H new ATOM 0 HE1 MET A 42 7.923 -14.304 -16.329 1.00 49.78 H new ATOM 0 HE2 MET A 42 8.453 -12.617 -16.137 1.00 49.78 H new ATOM 0 HE3 MET A 42 7.287 -13.319 -14.991 1.00 49.78 H new ATOM 531 N ILE A 43 4.041 -9.713 -12.932 1.00 49.53 N ATOM 532 CA ILE A 43 3.832 -9.529 -11.501 1.00 50.07 C ATOM 533 C ILE A 43 2.488 -10.097 -11.064 1.00 50.51 C ATOM 534 O ILE A 43 2.399 -10.799 -10.057 1.00 49.49 O ATOM 535 CB ILE A 43 3.903 -8.042 -11.107 1.00 49.91 C ATOM 536 CG1 ILE A 43 5.308 -7.488 -11.362 1.00 49.82 C ATOM 537 CG2 ILE A 43 3.511 -7.860 -9.648 1.00 49.73 C ATOM 538 CD1 ILE A 43 5.401 -5.984 -11.247 1.00 49.73 C ATOM 0 H ILE A 43 3.927 -8.864 -13.486 1.00 49.53 H new ATOM 0 HA ILE A 43 4.632 -10.068 -10.994 1.00 50.07 H new ATOM 0 HB ILE A 43 3.198 -7.485 -11.724 1.00 49.91 H new ATOM 0 HG12 ILE A 43 6.001 -7.941 -10.653 1.00 49.82 H new ATOM 0 HG13 ILE A 43 5.631 -7.787 -12.359 1.00 49.82 H new ATOM 0 HG21 ILE A 43 3.566 -6.804 -9.385 1.00 49.73 H new ATOM 0 HG22 ILE A 43 2.493 -8.218 -9.497 1.00 49.73 H new ATOM 0 HG23 ILE A 43 4.193 -8.427 -9.015 1.00 49.73 H new ATOM 0 HD11 ILE A 43 6.426 -5.667 -11.441 1.00 49.73 H new ATOM 0 HD12 ILE A 43 4.734 -5.522 -11.975 1.00 49.73 H new ATOM 0 HD13 ILE A 43 5.110 -5.677 -10.242 1.00 49.73 H new ATOM 550 N ILE A 44 1.444 -9.789 -11.827 1.00 49.53 N ATOM 551 CA ILE A 44 0.101 -10.258 -11.511 1.00 50.07 C ATOM 552 C ILE A 44 0.047 -11.778 -11.448 1.00 50.51 C ATOM 553 O ILE A 44 -0.620 -12.351 -10.586 1.00 49.49 O ATOM 554 CB ILE A 44 -0.929 -9.759 -12.542 1.00 49.91 C ATOM 555 CG1 ILE A 44 -1.121 -8.246 -12.416 1.00 49.82 C ATOM 556 CG2 ILE A 44 -2.254 -10.484 -12.364 1.00 49.73 C ATOM 557 CD1 ILE A 44 -1.850 -7.623 -13.584 1.00 49.73 C ATOM 0 H ILE A 44 1.503 -9.216 -12.669 1.00 49.53 H new ATOM 0 HA ILE A 44 -0.151 -9.849 -10.532 1.00 50.07 H new ATOM 0 HB ILE A 44 -0.552 -9.975 -13.541 1.00 49.91 H new ATOM 0 HG12 ILE A 44 -1.674 -8.035 -11.501 1.00 49.82 H new ATOM 0 HG13 ILE A 44 -0.144 -7.773 -12.315 1.00 49.82 H new ATOM 0 HG21 ILE A 44 -2.970 -10.119 -13.100 1.00 49.73 H new ATOM 0 HG22 ILE A 44 -2.104 -11.555 -12.503 1.00 49.73 H new ATOM 0 HG23 ILE A 44 -2.638 -10.298 -11.361 1.00 49.73 H new ATOM 0 HD11 ILE A 44 -1.947 -6.550 -13.421 1.00 49.73 H new ATOM 0 HD12 ILE A 44 -1.288 -7.802 -14.501 1.00 49.73 H new ATOM 0 HD13 ILE A 44 -2.841 -8.068 -13.673 1.00 49.73 H new ATOM 569 N ASN A 45 0.754 -12.428 -12.366 1.00 49.53 N ATOM 570 CA ASN A 45 0.743 -13.884 -12.454 1.00 50.07 C ATOM 571 C ASN A 45 1.333 -14.516 -11.199 1.00 50.51 C ATOM 572 O ASN A 45 1.069 -15.679 -10.895 1.00 49.49 O ATOM 573 CB ASN A 45 1.483 -14.372 -13.685 1.00 49.82 C ATOM 574 CG ASN A 45 0.729 -14.160 -14.968 1.00 50.55 C ATOM 575 OD1 ASN A 45 -0.497 -14.001 -14.972 1.00 49.45 O ATOM 576 ND2 ASN A 45 1.443 -14.237 -16.062 1.00 49.38 N ATOM 0 H ASN A 45 1.343 -11.969 -13.061 1.00 49.53 H new ATOM 0 HA ASN A 45 -0.299 -14.193 -12.539 1.00 50.07 H new ATOM 0 HB2 ASN A 45 2.442 -13.858 -13.749 1.00 49.82 H new ATOM 0 HB3 ASN A 45 1.697 -15.435 -13.571 1.00 49.82 H new ATOM 0 HD21 ASN A 45 0.990 -14.165 -16.973 1.00 49.38 H new ATOM 0 HD22 ASN A 45 2.453 -14.369 -16.004 1.00 49.38 H new ATOM 583 N ASP A 46 2.132 -13.742 -10.473 1.00 49.53 N ATOM 584 CA ASP A 46 2.774 -14.229 -9.259 1.00 50.07 C ATOM 585 C ASP A 46 1.913 -13.956 -8.032 1.00 50.51 C ATOM 586 O ASP A 46 1.751 -12.809 -7.618 1.00 49.49 O ATOM 587 CB ASP A 46 4.153 -13.588 -9.085 1.00 49.72 C ATOM 588 CG ASP A 46 4.953 -14.124 -7.905 1.00 50.62 C ATOM 589 OD1 ASP A 46 4.421 -14.915 -7.163 1.00 49.24 O ATOM 590 OD2 ASP A 46 6.130 -13.863 -7.845 1.00 49.24 O ATOM 0 H ASP A 46 2.350 -12.773 -10.705 1.00 49.53 H new ATOM 0 HA ASP A 46 2.895 -15.308 -9.358 1.00 50.07 H new ATOM 0 HB2 ASP A 46 4.729 -13.741 -9.998 1.00 49.72 H new ATOM 0 HB3 ASP A 46 4.027 -12.512 -8.964 1.00 49.72 H new ATOM 595 N PRO A 47 1.360 -15.018 -7.455 1.00 49.71 N ATOM 596 CA PRO A 47 0.469 -14.891 -6.309 1.00 50.02 C ATOM 597 C PRO A 47 1.147 -14.151 -5.163 1.00 50.51 C ATOM 598 O PRO A 47 0.483 -13.528 -4.333 1.00 49.49 O ATOM 599 CB PRO A 47 0.125 -16.343 -5.936 1.00 49.82 C ATOM 600 CG PRO A 47 0.284 -17.119 -7.215 1.00 49.82 C ATOM 601 CD PRO A 47 1.661 -16.422 -7.770 1.00 50.00 C ATOM 0 HA PRO A 47 -0.424 -14.307 -6.532 1.00 50.02 H new ATOM 0 HB2 PRO A 47 0.791 -16.720 -5.160 1.00 49.82 H new ATOM 0 HB3 PRO A 47 -0.891 -16.422 -5.550 1.00 49.82 H new ATOM 0 HG2 PRO A 47 0.393 -18.190 -7.046 1.00 49.82 H new ATOM 0 HG3 PRO A 47 -0.558 -16.987 -7.895 1.00 49.82 H new ATOM 0 HD2 PRO A 47 2.552 -16.786 -7.257 1.00 50.00 H new ATOM 0 HD3 PRO A 47 1.816 -16.589 -8.836 1.00 50.00 H new ATOM 609 N ARG A 48 2.473 -14.221 -5.123 1.00 49.53 N ATOM 610 CA ARG A 48 3.243 -13.579 -4.064 1.00 50.07 C ATOM 611 C ARG A 48 3.067 -12.066 -4.095 1.00 50.51 C ATOM 612 O ARG A 48 3.231 -11.391 -3.079 1.00 49.49 O ATOM 613 CB ARG A 48 4.713 -13.970 -4.104 1.00 49.82 C ATOM 614 CG ARG A 48 5.001 -15.416 -3.735 1.00 49.82 C ATOM 615 CD ARG A 48 6.430 -15.804 -3.848 1.00 50.20 C ATOM 616 NE ARG A 48 6.704 -17.195 -3.525 1.00 49.30 N ATOM 617 CZ ARG A 48 7.885 -17.810 -3.731 1.00 50.64 C ATOM 618 NH1 ARG A 48 8.891 -17.176 -4.291 1.00 49.20 N ATOM 619 NH2 ARG A 48 7.999 -19.078 -3.375 1.00 49.20 N ATOM 0 H ARG A 48 3.038 -14.717 -5.813 1.00 49.53 H new ATOM 0 HA ARG A 48 2.847 -13.942 -3.116 1.00 50.07 H new ATOM 0 HB2 ARG A 48 5.096 -13.783 -5.107 1.00 49.82 H new ATOM 0 HB3 ARG A 48 5.265 -13.320 -3.425 1.00 49.82 H new ATOM 0 HG2 ARG A 48 4.669 -15.590 -2.711 1.00 49.82 H new ATOM 0 HG3 ARG A 48 4.408 -16.067 -4.377 1.00 49.82 H new ATOM 0 HD2 ARG A 48 6.768 -15.607 -4.866 1.00 50.20 H new ATOM 0 HD3 ARG A 48 7.020 -15.168 -3.188 1.00 50.20 H new ATOM 0 HE ARG A 48 5.949 -17.744 -3.114 1.00 49.30 H new ATOM 0 HH11 ARG A 48 8.785 -16.203 -4.577 1.00 49.20 H new ATOM 0 HH12 ARG A 48 9.778 -17.657 -4.439 1.00 49.20 H new ATOM 0 HH21 ARG A 48 7.205 -19.564 -2.957 1.00 49.20 H new ATOM 0 HH22 ARG A 48 8.881 -19.571 -3.518 1.00 49.20 H new ATOM 633 N TYR A 49 2.732 -11.539 -5.267 1.00 49.53 N ATOM 634 CA TYR A 49 2.508 -10.107 -5.428 1.00 50.07 C ATOM 635 C TYR A 49 1.057 -9.814 -5.787 1.00 50.51 C ATOM 636 O TYR A 49 0.770 -8.890 -6.549 1.00 49.49 O ATOM 637 CB TYR A 49 3.439 -9.536 -6.499 1.00 49.82 C ATOM 638 CG TYR A 49 4.909 -9.657 -6.162 1.00 50.00 C ATOM 639 CD1 TYR A 49 5.474 -8.878 -5.163 1.00 49.88 C ATOM 640 CD2 TYR A 49 5.726 -10.546 -6.843 1.00 49.88 C ATOM 641 CE1 TYR A 49 6.817 -8.984 -4.851 1.00 49.88 C ATOM 642 CE2 TYR A 49 7.069 -10.661 -6.539 1.00 49.88 C ATOM 643 CZ TYR A 49 7.610 -9.877 -5.541 1.00 50.11 C ATOM 644 OH TYR A 49 8.947 -9.986 -5.234 1.00 49.46 O ATOM 0 H TYR A 49 2.609 -12.083 -6.121 1.00 49.53 H new ATOM 0 HA TYR A 49 2.728 -9.626 -4.475 1.00 50.07 H new ATOM 0 HB2 TYR A 49 3.249 -10.049 -7.442 1.00 49.82 H new ATOM 0 HB3 TYR A 49 3.197 -8.484 -6.653 1.00 49.82 H new ATOM 0 HD1 TYR A 49 4.856 -8.178 -4.621 1.00 49.88 H new ATOM 0 HD2 TYR A 49 5.305 -11.160 -7.625 1.00 49.88 H new ATOM 0 HE1 TYR A 49 7.243 -8.371 -4.071 1.00 49.88 H new ATOM 0 HE2 TYR A 49 7.691 -11.360 -7.079 1.00 49.88 H new ATOM 0 HH TYR A 49 9.083 -9.777 -4.286 1.00 49.46 H new ATOM 654 N SER A 50 0.144 -10.605 -5.233 1.00 49.53 N ATOM 655 CA SER A 50 -1.282 -10.403 -5.458 1.00 50.07 C ATOM 656 C SER A 50 -1.723 -9.020 -4.995 1.00 50.51 C ATOM 657 O SER A 50 -2.719 -8.481 -5.477 1.00 49.49 O ATOM 658 CB SER A 50 -2.081 -11.478 -4.745 1.00 50.05 C ATOM 659 OG SER A 50 -1.964 -11.382 -3.352 1.00 49.34 O ATOM 0 H SER A 50 0.367 -11.393 -4.624 1.00 49.53 H new ATOM 0 HA SER A 50 -1.469 -10.473 -6.530 1.00 50.07 H new ATOM 0 HB2 SER A 50 -3.131 -11.397 -5.027 1.00 50.05 H new ATOM 0 HB3 SER A 50 -1.739 -12.460 -5.071 1.00 50.05 H new ATOM 0 HG SER A 50 -2.494 -12.090 -2.930 1.00 49.34 H new ATOM 665 N ALA A 51 -0.974 -8.450 -4.057 1.00 49.53 N ATOM 666 CA ALA A 51 -1.220 -7.086 -3.604 1.00 50.07 C ATOM 667 C ALA A 51 -0.975 -6.082 -4.724 1.00 50.51 C ATOM 668 O ALA A 51 -1.776 -5.173 -4.941 1.00 49.49 O ATOM 669 CB ALA A 51 -0.348 -6.763 -2.399 1.00 49.73 C ATOM 0 H ALA A 51 -0.191 -8.912 -3.595 1.00 49.53 H new ATOM 0 HA ALA A 51 -2.267 -7.011 -3.309 1.00 50.07 H new ATOM 0 HB1 ALA A 51 -0.543 -5.742 -2.072 1.00 49.73 H new ATOM 0 HB2 ALA A 51 -0.578 -7.454 -1.588 1.00 49.73 H new ATOM 0 HB3 ALA A 51 0.702 -6.862 -2.673 1.00 49.73 H new ATOM 675 N LEU A 52 0.135 -6.253 -5.433 1.00 49.53 N ATOM 676 CA LEU A 52 0.465 -5.388 -6.559 1.00 50.07 C ATOM 677 C LEU A 52 -0.524 -5.571 -7.703 1.00 50.51 C ATOM 678 O LEU A 52 -0.843 -4.622 -8.419 1.00 49.49 O ATOM 679 CB LEU A 52 1.896 -5.668 -7.040 1.00 49.82 C ATOM 680 CG LEU A 52 3.006 -5.188 -6.098 1.00 49.91 C ATOM 681 CD1 LEU A 52 4.365 -5.638 -6.620 1.00 49.73 C ATOM 682 CD2 LEU A 52 2.951 -3.673 -5.973 1.00 49.73 C ATOM 0 H LEU A 52 0.822 -6.984 -5.248 1.00 49.53 H new ATOM 0 HA LEU A 52 0.400 -4.353 -6.222 1.00 50.07 H new ATOM 0 HB2 LEU A 52 2.008 -6.742 -7.191 1.00 49.82 H new ATOM 0 HB3 LEU A 52 2.035 -5.194 -8.011 1.00 49.82 H new ATOM 0 HG LEU A 52 2.857 -5.625 -5.111 1.00 49.91 H new ATOM 0 HD11 LEU A 52 5.147 -5.292 -5.944 1.00 49.73 H new ATOM 0 HD12 LEU A 52 4.390 -6.726 -6.678 1.00 49.73 H new ATOM 0 HD13 LEU A 52 4.531 -5.218 -7.612 1.00 49.73 H new ATOM 0 HD21 LEU A 52 3.741 -3.334 -5.303 1.00 49.73 H new ATOM 0 HD22 LEU A 52 3.090 -3.222 -6.955 1.00 49.73 H new ATOM 0 HD23 LEU A 52 1.982 -3.376 -5.571 1.00 49.73 H new ATOM 694 N ALA A 53 -1.006 -6.798 -7.871 1.00 49.53 N ATOM 695 CA ALA A 53 -2.012 -7.094 -8.885 1.00 50.07 C ATOM 696 C ALA A 53 -3.239 -6.207 -8.717 1.00 50.51 C ATOM 697 O ALA A 53 -3.903 -5.860 -9.694 1.00 49.49 O ATOM 698 CB ALA A 53 -2.404 -8.563 -8.828 1.00 49.73 C ATOM 0 H ALA A 53 -0.716 -7.604 -7.318 1.00 49.53 H new ATOM 0 HA ALA A 53 -1.579 -6.885 -9.863 1.00 50.07 H new ATOM 0 HB1 ALA A 53 -3.155 -8.769 -9.590 1.00 49.73 H new ATOM 0 HB2 ALA A 53 -1.525 -9.181 -9.009 1.00 49.73 H new ATOM 0 HB3 ALA A 53 -2.813 -8.792 -7.844 1.00 49.73 H new ATOM 704 N LYS A 54 -3.535 -5.843 -7.475 1.00 49.53 N ATOM 705 CA LYS A 54 -4.660 -4.964 -7.181 1.00 50.07 C ATOM 706 C LYS A 54 -4.243 -3.499 -7.234 1.00 50.51 C ATOM 707 O LYS A 54 -5.004 -2.643 -7.685 1.00 49.49 O ATOM 708 CB LYS A 54 -5.254 -5.292 -5.811 1.00 49.82 C ATOM 709 CG LYS A 54 -5.842 -6.693 -5.700 1.00 49.82 C ATOM 710 CD LYS A 54 -6.431 -6.938 -4.319 1.00 49.82 C ATOM 711 CE LYS A 54 -6.988 -8.348 -4.196 1.00 50.21 C ATOM 712 NZ LYS A 54 -7.514 -8.622 -2.831 1.00 49.70 N ATOM 0 H LYS A 54 -3.010 -6.144 -6.654 1.00 49.53 H new ATOM 0 HA LYS A 54 -5.420 -5.130 -7.944 1.00 50.07 H new ATOM 0 HB2 LYS A 54 -4.478 -5.176 -5.055 1.00 49.82 H new ATOM 0 HB3 LYS A 54 -6.033 -4.565 -5.583 1.00 49.82 H new ATOM 0 HG2 LYS A 54 -6.616 -6.826 -6.456 1.00 49.82 H new ATOM 0 HG3 LYS A 54 -5.067 -7.432 -5.903 1.00 49.82 H new ATOM 0 HD2 LYS A 54 -5.663 -6.781 -3.561 1.00 49.82 H new ATOM 0 HD3 LYS A 54 -7.223 -6.214 -4.126 1.00 49.82 H new ATOM 0 HE2 LYS A 54 -7.785 -8.488 -4.927 1.00 50.21 H new ATOM 0 HE3 LYS A 54 -6.206 -9.069 -4.435 1.00 50.21 H new ATOM 0 HZ1 LYS A 54 -7.884 -9.593 -2.790 1.00 49.70 H new ATOM 0 HZ2 LYS A 54 -6.748 -8.514 -2.136 1.00 49.70 H new ATOM 0 HZ3 LYS A 54 -8.278 -7.951 -2.612 1.00 49.70 H new