USER MOD reduce.3.24.130724 H: found=0, std=0, add=290, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 291 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 36 THR OG1 : rot 180:sc= 0 USER MOD Single : A 41 LYS NZ :NH3+ -172:sc= -1.84 (180deg=-2.09) USER MOD Single : A 42 SER OG : rot 180:sc= 0 USER MOD Single : A 44 THR OG1 : rot 84:sc=0.000676 USER MOD Single : A 45 LYS NZ :NH3+ -165:sc= 0 (180deg=-0.0987) USER MOD Single : A 46 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 124 N GLY A 9 -1.277 -19.233 -12.559 1.00 0.00 N ATOM 125 CA GLY A 9 -0.682 -19.018 -13.873 1.00 0.00 C ATOM 126 C GLY A 9 0.730 -18.453 -13.776 1.00 0.00 C ATOM 127 O GLY A 9 1.593 -18.772 -14.591 1.00 0.00 O ATOM 0 HA2 GLY A 9 -0.658 -19.961 -14.419 1.00 0.00 H new ATOM 0 HA3 GLY A 9 -1.307 -18.334 -14.446 1.00 0.00 H new ATOM 131 N LEU A 10 0.955 -17.603 -12.791 1.00 0.00 N ATOM 132 CA LEU A 10 2.257 -16.982 -12.607 1.00 0.00 C ATOM 133 C LEU A 10 3.339 -18.024 -12.346 1.00 0.00 C ATOM 134 O LEU A 10 4.455 -17.901 -12.847 1.00 0.00 O ATOM 135 CB LEU A 10 2.157 -15.998 -11.446 1.00 0.00 C ATOM 136 CG LEU A 10 3.511 -15.292 -11.189 1.00 0.00 C ATOM 137 CD1 LEU A 10 3.258 -13.848 -10.744 1.00 0.00 C ATOM 138 CD2 LEU A 10 4.292 -16.013 -10.080 1.00 0.00 C ATOM 0 H LEU A 10 0.253 -17.326 -12.105 1.00 0.00 H new ATOM 0 HA LEU A 10 2.541 -16.456 -13.518 1.00 0.00 H new ATOM 0 HB2 LEU A 10 1.391 -15.253 -11.663 1.00 0.00 H new ATOM 0 HB3 LEU A 10 1.843 -16.525 -10.545 1.00 0.00 H new ATOM 0 HG LEU A 10 4.090 -15.311 -12.112 1.00 0.00 H new ATOM 0 HD11 LEU A 10 4.211 -13.351 -10.563 1.00 0.00 H new ATOM 0 HD12 LEU A 10 2.714 -13.317 -11.525 1.00 0.00 H new ATOM 0 HD13 LEU A 10 2.669 -13.848 -9.827 1.00 0.00 H new ATOM 0 HD21 LEU A 10 5.241 -15.503 -9.913 1.00 0.00 H new ATOM 0 HD22 LEU A 10 3.708 -16.005 -9.159 1.00 0.00 H new ATOM 0 HD23 LEU A 10 4.482 -17.044 -10.380 1.00 0.00 H new ATOM 150 N ILE A 11 3.009 -19.049 -11.565 1.00 0.00 N ATOM 151 CA ILE A 11 3.979 -20.093 -11.259 1.00 0.00 C ATOM 152 C ILE A 11 4.430 -20.771 -12.542 1.00 0.00 C ATOM 153 O ILE A 11 5.618 -20.969 -12.744 1.00 0.00 O ATOM 154 CB ILE A 11 3.352 -21.132 -10.298 1.00 0.00 C ATOM 155 CG1 ILE A 11 3.383 -20.610 -8.858 1.00 0.00 C ATOM 156 CG2 ILE A 11 4.127 -22.454 -10.352 1.00 0.00 C ATOM 157 CD1 ILE A 11 2.793 -19.210 -8.801 1.00 0.00 C ATOM 0 H ILE A 11 2.091 -19.178 -11.139 1.00 0.00 H new ATOM 0 HA ILE A 11 4.845 -19.644 -10.774 1.00 0.00 H new ATOM 0 HB ILE A 11 2.322 -21.298 -10.612 1.00 0.00 H new ATOM 0 HG12 ILE A 11 2.819 -21.278 -8.208 1.00 0.00 H new ATOM 0 HG13 ILE A 11 4.409 -20.597 -8.489 1.00 0.00 H new ATOM 0 HG21 ILE A 11 3.671 -23.171 -9.670 1.00 0.00 H new ATOM 0 HG22 ILE A 11 4.100 -22.851 -11.367 1.00 0.00 H new ATOM 0 HG23 ILE A 11 5.162 -22.281 -10.058 1.00 0.00 H new ATOM 0 HD11 ILE A 11 2.819 -18.846 -7.774 1.00 0.00 H new ATOM 0 HD12 ILE A 11 3.376 -18.543 -9.437 1.00 0.00 H new ATOM 0 HD13 ILE A 11 1.761 -19.235 -9.151 1.00 0.00 H new ATOM 169 N LEU A 12 3.490 -21.109 -13.408 1.00 0.00 N ATOM 170 CA LEU A 12 3.836 -21.764 -14.655 1.00 0.00 C ATOM 171 C LEU A 12 4.758 -20.870 -15.469 1.00 0.00 C ATOM 172 O LEU A 12 5.757 -21.332 -16.011 1.00 0.00 O ATOM 173 CB LEU A 12 2.565 -22.048 -15.445 1.00 0.00 C ATOM 174 CG LEU A 12 2.888 -22.875 -16.694 1.00 0.00 C ATOM 175 CD1 LEU A 12 3.409 -24.270 -16.296 1.00 0.00 C ATOM 176 CD2 LEU A 12 1.614 -23.012 -17.534 1.00 0.00 C ATOM 0 H LEU A 12 2.493 -20.943 -13.272 1.00 0.00 H new ATOM 0 HA LEU A 12 4.349 -22.702 -14.441 1.00 0.00 H new ATOM 0 HB2 LEU A 12 1.852 -22.585 -14.819 1.00 0.00 H new ATOM 0 HB3 LEU A 12 2.091 -21.110 -15.734 1.00 0.00 H new ATOM 0 HG LEU A 12 3.664 -22.374 -17.273 1.00 0.00 H new ATOM 0 HD11 LEU A 12 3.634 -24.845 -17.195 1.00 0.00 H new ATOM 0 HD12 LEU A 12 4.314 -24.163 -15.698 1.00 0.00 H new ATOM 0 HD13 LEU A 12 2.648 -24.790 -15.714 1.00 0.00 H new ATOM 0 HD21 LEU A 12 1.828 -23.599 -18.427 1.00 0.00 H new ATOM 0 HD22 LEU A 12 0.844 -23.512 -16.947 1.00 0.00 H new ATOM 0 HD23 LEU A 12 1.262 -22.022 -17.826 1.00 0.00 H new ATOM 188 N ILE A 13 4.425 -19.587 -15.521 1.00 0.00 N ATOM 189 CA ILE A 13 5.236 -18.613 -16.245 1.00 0.00 C ATOM 190 C ILE A 13 6.599 -18.465 -15.595 1.00 0.00 C ATOM 191 O ILE A 13 7.619 -18.365 -16.279 1.00 0.00 O ATOM 192 CB ILE A 13 4.523 -17.247 -16.264 1.00 0.00 C ATOM 193 CG1 ILE A 13 3.424 -17.259 -17.333 1.00 0.00 C ATOM 194 CG2 ILE A 13 5.530 -16.121 -16.563 1.00 0.00 C ATOM 195 CD1 ILE A 13 2.548 -16.013 -17.190 1.00 0.00 C ATOM 0 H ILE A 13 3.598 -19.195 -15.070 1.00 0.00 H new ATOM 0 HA ILE A 13 5.370 -18.968 -17.267 1.00 0.00 H new ATOM 0 HB ILE A 13 4.078 -17.066 -15.286 1.00 0.00 H new ATOM 0 HG12 ILE A 13 3.871 -17.288 -18.327 1.00 0.00 H new ATOM 0 HG13 ILE A 13 2.815 -18.157 -17.231 1.00 0.00 H new ATOM 0 HG21 ILE A 13 5.011 -15.162 -16.573 1.00 0.00 H new ATOM 0 HG22 ILE A 13 6.301 -16.108 -15.793 1.00 0.00 H new ATOM 0 HG23 ILE A 13 5.991 -16.294 -17.535 1.00 0.00 H new ATOM 0 HD11 ILE A 13 1.769 -16.027 -17.952 1.00 0.00 H new ATOM 0 HD12 ILE A 13 2.089 -16.003 -16.202 1.00 0.00 H new ATOM 0 HD13 ILE A 13 3.162 -15.121 -17.314 1.00 0.00 H new ATOM 207 N PHE A 14 6.607 -18.401 -14.279 1.00 0.00 N ATOM 208 CA PHE A 14 7.844 -18.206 -13.565 1.00 0.00 C ATOM 209 C PHE A 14 8.826 -19.322 -13.908 1.00 0.00 C ATOM 210 O PHE A 14 10.014 -19.081 -14.118 1.00 0.00 O ATOM 211 CB PHE A 14 7.562 -18.164 -12.064 1.00 0.00 C ATOM 212 CG PHE A 14 8.608 -17.323 -11.362 1.00 0.00 C ATOM 213 CD1 PHE A 14 9.944 -17.734 -11.345 1.00 0.00 C ATOM 214 CD2 PHE A 14 8.238 -16.119 -10.746 1.00 0.00 C ATOM 215 CE1 PHE A 14 10.910 -16.938 -10.711 1.00 0.00 C ATOM 216 CE2 PHE A 14 9.203 -15.327 -10.116 1.00 0.00 C ATOM 217 CZ PHE A 14 10.539 -15.737 -10.099 1.00 0.00 C ATOM 0 H PHE A 14 5.778 -18.481 -13.691 1.00 0.00 H new ATOM 0 HA PHE A 14 8.294 -17.259 -13.861 1.00 0.00 H new ATOM 0 HB2 PHE A 14 6.570 -17.750 -11.884 1.00 0.00 H new ATOM 0 HB3 PHE A 14 7.564 -19.175 -11.657 1.00 0.00 H new ATOM 0 HD1 PHE A 14 10.232 -18.661 -11.818 1.00 0.00 H new ATOM 0 HD2 PHE A 14 7.205 -15.803 -10.758 1.00 0.00 H new ATOM 0 HE1 PHE A 14 11.943 -17.254 -10.696 1.00 0.00 H new ATOM 0 HE2 PHE A 14 8.916 -14.399 -9.643 1.00 0.00 H new ATOM 0 HZ PHE A 14 11.285 -15.126 -9.613 1.00 0.00 H new ATOM 227 N VAL A 15 8.308 -20.539 -13.966 1.00 0.00 N ATOM 228 CA VAL A 15 9.122 -21.706 -14.284 1.00 0.00 C ATOM 229 C VAL A 15 9.833 -21.498 -15.611 1.00 0.00 C ATOM 230 O VAL A 15 11.002 -21.833 -15.765 1.00 0.00 O ATOM 231 CB VAL A 15 8.227 -22.939 -14.366 1.00 0.00 C ATOM 232 CG1 VAL A 15 9.110 -24.189 -14.502 1.00 0.00 C ATOM 233 CG2 VAL A 15 7.343 -23.022 -13.093 1.00 0.00 C ATOM 0 H VAL A 15 7.324 -20.747 -13.797 1.00 0.00 H new ATOM 0 HA VAL A 15 9.868 -21.848 -13.503 1.00 0.00 H new ATOM 0 HB VAL A 15 7.572 -22.874 -15.235 1.00 0.00 H new ATOM 0 HG11 VAL A 15 8.479 -25.076 -14.561 1.00 0.00 H new ATOM 0 HG12 VAL A 15 9.713 -24.112 -15.407 1.00 0.00 H new ATOM 0 HG13 VAL A 15 9.765 -24.268 -13.635 1.00 0.00 H new ATOM 0 HG21 VAL A 15 6.703 -23.903 -13.151 1.00 0.00 H new ATOM 0 HG22 VAL A 15 7.980 -23.094 -12.212 1.00 0.00 H new ATOM 0 HG23 VAL A 15 6.724 -22.128 -13.021 1.00 0.00 H new ATOM 243 N ILE A 16 9.121 -20.937 -16.566 1.00 0.00 N ATOM 244 CA ILE A 16 9.712 -20.684 -17.879 1.00 0.00 C ATOM 245 C ILE A 16 10.996 -19.880 -17.720 1.00 0.00 C ATOM 246 O ILE A 16 11.959 -20.084 -18.445 1.00 0.00 O ATOM 247 CB ILE A 16 8.741 -19.905 -18.760 1.00 0.00 C ATOM 248 CG1 ILE A 16 7.383 -20.613 -18.785 1.00 0.00 C ATOM 249 CG2 ILE A 16 9.299 -19.798 -20.181 1.00 0.00 C ATOM 250 CD1 ILE A 16 7.542 -22.082 -19.198 1.00 0.00 C ATOM 0 H ILE A 16 8.147 -20.649 -16.469 1.00 0.00 H new ATOM 0 HA ILE A 16 9.931 -21.642 -18.349 1.00 0.00 H new ATOM 0 HB ILE A 16 8.614 -18.902 -18.352 1.00 0.00 H new ATOM 0 HG12 ILE A 16 6.920 -20.556 -17.800 1.00 0.00 H new ATOM 0 HG13 ILE A 16 6.716 -20.105 -19.481 1.00 0.00 H new ATOM 0 HG21 ILE A 16 8.601 -19.240 -20.805 1.00 0.00 H new ATOM 0 HG22 ILE A 16 10.258 -19.280 -20.157 1.00 0.00 H new ATOM 0 HG23 ILE A 16 9.437 -20.797 -20.594 1.00 0.00 H new ATOM 0 HD11 ILE A 16 6.565 -22.565 -19.209 1.00 0.00 H new ATOM 0 HD12 ILE A 16 7.984 -22.134 -20.193 1.00 0.00 H new ATOM 0 HD13 ILE A 16 8.191 -22.592 -18.486 1.00 0.00 H new ATOM 262 N ALA A 17 10.996 -18.968 -16.766 1.00 0.00 N ATOM 263 CA ALA A 17 12.172 -18.140 -16.501 1.00 0.00 C ATOM 264 C ALA A 17 13.263 -18.975 -15.838 1.00 0.00 C ATOM 265 O ALA A 17 14.445 -18.744 -16.026 1.00 0.00 O ATOM 266 CB ALA A 17 11.767 -16.951 -15.605 1.00 0.00 C ATOM 0 H ALA A 17 10.199 -18.777 -16.159 1.00 0.00 H new ATOM 0 HA ALA A 17 12.568 -17.754 -17.440 1.00 0.00 H new ATOM 0 HB1 ALA A 17 12.641 -16.332 -15.405 1.00 0.00 H new ATOM 0 HB2 ALA A 17 11.008 -16.355 -16.112 1.00 0.00 H new ATOM 0 HB3 ALA A 17 11.365 -17.325 -14.664 1.00 0.00 H new ATOM 272 N LEU A 18 12.853 -19.937 -15.049 1.00 0.00 N ATOM 273 CA LEU A 18 13.796 -20.780 -14.349 1.00 0.00 C ATOM 274 C LEU A 18 14.638 -21.599 -15.312 1.00 0.00 C ATOM 275 O LEU A 18 15.833 -21.792 -15.088 1.00 0.00 O ATOM 276 CB LEU A 18 13.031 -21.694 -13.403 1.00 0.00 C ATOM 277 CG LEU A 18 12.262 -20.888 -12.348 1.00 0.00 C ATOM 278 CD1 LEU A 18 11.849 -21.831 -11.234 1.00 0.00 C ATOM 279 CD2 LEU A 18 13.110 -19.772 -11.761 1.00 0.00 C ATOM 0 H LEU A 18 11.873 -20.158 -14.874 1.00 0.00 H new ATOM 0 HA LEU A 18 14.480 -20.146 -13.784 1.00 0.00 H new ATOM 0 HB2 LEU A 18 12.334 -22.309 -13.973 1.00 0.00 H new ATOM 0 HB3 LEU A 18 13.726 -22.373 -12.909 1.00 0.00 H new ATOM 0 HG LEU A 18 11.394 -20.433 -12.826 1.00 0.00 H new ATOM 0 HD11 LEU A 18 11.300 -21.277 -10.473 1.00 0.00 H new ATOM 0 HD12 LEU A 18 11.212 -22.617 -11.640 1.00 0.00 H new ATOM 0 HD13 LEU A 18 12.737 -22.278 -10.788 1.00 0.00 H new ATOM 0 HD21 LEU A 18 12.529 -19.225 -11.018 1.00 0.00 H new ATOM 0 HD22 LEU A 18 13.995 -20.198 -11.288 1.00 0.00 H new ATOM 0 HD23 LEU A 18 13.416 -19.091 -12.555 1.00 0.00 H new ATOM 291 N ILE A 19 14.023 -22.086 -16.370 1.00 0.00 N ATOM 292 CA ILE A 19 14.760 -22.888 -17.334 1.00 0.00 C ATOM 293 C ILE A 19 15.937 -22.086 -17.896 1.00 0.00 C ATOM 294 O ILE A 19 17.039 -22.610 -18.061 1.00 0.00 O ATOM 295 CB ILE A 19 13.821 -23.370 -18.464 1.00 0.00 C ATOM 296 CG1 ILE A 19 13.744 -22.321 -19.597 1.00 0.00 C ATOM 297 CG2 ILE A 19 12.424 -23.608 -17.880 1.00 0.00 C ATOM 298 CD1 ILE A 19 12.536 -22.585 -20.502 1.00 0.00 C ATOM 0 H ILE A 19 13.036 -21.947 -16.585 1.00 0.00 H new ATOM 0 HA ILE A 19 15.159 -23.769 -16.832 1.00 0.00 H new ATOM 0 HB ILE A 19 14.214 -24.296 -18.884 1.00 0.00 H new ATOM 0 HG12 ILE A 19 13.672 -21.321 -19.169 1.00 0.00 H new ATOM 0 HG13 ILE A 19 14.660 -22.349 -20.188 1.00 0.00 H new ATOM 0 HG21 ILE A 19 11.753 -23.948 -18.669 1.00 0.00 H new ATOM 0 HG22 ILE A 19 12.480 -24.366 -17.099 1.00 0.00 H new ATOM 0 HG23 ILE A 19 12.044 -22.679 -17.456 1.00 0.00 H new ATOM 0 HD11 ILE A 19 12.502 -21.835 -21.292 1.00 0.00 H new ATOM 0 HD12 ILE A 19 12.624 -23.576 -20.947 1.00 0.00 H new ATOM 0 HD13 ILE A 19 11.621 -22.532 -19.912 1.00 0.00 H new ATOM 310 N ILE A 20 15.685 -20.813 -18.187 1.00 0.00 N ATOM 311 CA ILE A 20 16.708 -19.930 -18.731 1.00 0.00 C ATOM 312 C ILE A 20 17.545 -19.313 -17.615 1.00 0.00 C ATOM 313 O ILE A 20 18.756 -19.147 -17.764 1.00 0.00 O ATOM 314 CB ILE A 20 16.055 -18.834 -19.586 1.00 0.00 C ATOM 315 CG1 ILE A 20 17.126 -17.801 -20.039 1.00 0.00 C ATOM 316 CG2 ILE A 20 14.928 -18.167 -18.803 1.00 0.00 C ATOM 317 CD1 ILE A 20 17.074 -16.531 -19.180 1.00 0.00 C ATOM 0 H ILE A 20 14.776 -20.370 -18.054 1.00 0.00 H new ATOM 0 HA ILE A 20 17.374 -20.519 -19.362 1.00 0.00 H new ATOM 0 HB ILE A 20 15.623 -19.280 -20.482 1.00 0.00 H new ATOM 0 HG12 ILE A 20 18.118 -18.248 -19.971 1.00 0.00 H new ATOM 0 HG13 ILE A 20 16.965 -17.542 -21.085 1.00 0.00 H new ATOM 0 HG21 ILE A 20 14.469 -17.391 -19.415 1.00 0.00 H new ATOM 0 HG22 ILE A 20 14.177 -18.912 -18.540 1.00 0.00 H new ATOM 0 HG23 ILE A 20 15.331 -17.721 -17.894 1.00 0.00 H new ATOM 0 HD11 ILE A 20 17.835 -15.829 -19.522 1.00 0.00 H new ATOM 0 HD12 ILE A 20 16.090 -16.071 -19.269 1.00 0.00 H new ATOM 0 HD13 ILE A 20 17.261 -16.789 -18.138 1.00 0.00 H new ATOM 329 N PHE A 21 16.904 -18.977 -16.492 1.00 0.00 N ATOM 330 CA PHE A 21 17.618 -18.386 -15.365 1.00 0.00 C ATOM 331 C PHE A 21 18.037 -19.462 -14.366 1.00 0.00 C ATOM 332 O PHE A 21 19.206 -19.843 -14.320 1.00 0.00 O ATOM 333 CB PHE A 21 16.750 -17.331 -14.675 1.00 0.00 C ATOM 334 CG PHE A 21 16.544 -16.164 -15.618 1.00 0.00 C ATOM 335 CD1 PHE A 21 17.641 -15.389 -16.028 1.00 0.00 C ATOM 336 CD2 PHE A 21 15.264 -15.866 -16.101 1.00 0.00 C ATOM 337 CE1 PHE A 21 17.451 -14.322 -16.915 1.00 0.00 C ATOM 338 CE2 PHE A 21 15.078 -14.802 -16.989 1.00 0.00 C ATOM 339 CZ PHE A 21 16.170 -14.030 -17.396 1.00 0.00 C ATOM 0 H PHE A 21 15.903 -19.104 -16.343 1.00 0.00 H new ATOM 0 HA PHE A 21 18.517 -17.903 -15.748 1.00 0.00 H new ATOM 0 HB2 PHE A 21 15.789 -17.761 -14.393 1.00 0.00 H new ATOM 0 HB3 PHE A 21 17.229 -16.992 -13.757 1.00 0.00 H new ATOM 0 HD1 PHE A 21 18.631 -15.616 -15.660 1.00 0.00 H new ATOM 0 HD2 PHE A 21 14.418 -16.459 -15.787 1.00 0.00 H new ATOM 0 HE1 PHE A 21 18.294 -13.724 -17.228 1.00 0.00 H new ATOM 0 HE2 PHE A 21 14.089 -14.576 -17.361 1.00 0.00 H new ATOM 0 HZ PHE A 21 16.025 -13.208 -18.082 1.00 0.00 H new ATOM 349 N GLY A 22 17.084 -19.965 -13.573 1.00 0.00 N ATOM 350 CA GLY A 22 17.379 -21.005 -12.588 1.00 0.00 C ATOM 351 C GLY A 22 16.998 -20.533 -11.181 1.00 0.00 C ATOM 352 O GLY A 22 17.167 -19.358 -10.855 1.00 0.00 O ATOM 0 H GLY A 22 16.108 -19.669 -13.596 1.00 0.00 H new ATOM 0 HA2 GLY A 22 16.830 -21.914 -12.834 1.00 0.00 H new ATOM 0 HA3 GLY A 22 18.440 -21.254 -12.620 1.00 0.00 H new ATOM 356 N PRO A 23 16.495 -21.410 -10.344 1.00 0.00 N ATOM 357 CA PRO A 23 16.096 -21.050 -8.950 1.00 0.00 C ATOM 358 C PRO A 23 17.307 -20.746 -8.071 1.00 0.00 C ATOM 359 O PRO A 23 17.173 -20.160 -6.995 1.00 0.00 O ATOM 360 CB PRO A 23 15.337 -22.291 -8.460 1.00 0.00 C ATOM 361 CG PRO A 23 15.906 -23.416 -9.255 1.00 0.00 C ATOM 362 CD PRO A 23 16.252 -22.835 -10.622 1.00 0.00 C ATOM 0 HA PRO A 23 15.493 -20.143 -8.909 1.00 0.00 H new ATOM 0 HB2 PRO A 23 15.481 -22.448 -7.391 1.00 0.00 H new ATOM 0 HB3 PRO A 23 14.264 -22.191 -8.626 1.00 0.00 H new ATOM 0 HG2 PRO A 23 16.792 -23.827 -8.771 1.00 0.00 H new ATOM 0 HG3 PRO A 23 15.187 -24.230 -9.348 1.00 0.00 H new ATOM 0 HD2 PRO A 23 17.132 -23.315 -11.050 1.00 0.00 H new ATOM 0 HD3 PRO A 23 15.437 -22.971 -11.333 1.00 0.00 H new ATOM 422 N PRO A 27 18.567 -16.421 -5.702 1.00 0.00 N ATOM 423 CA PRO A 27 19.203 -16.142 -4.374 1.00 0.00 C ATOM 424 C PRO A 27 20.530 -15.391 -4.517 1.00 0.00 C ATOM 425 O PRO A 27 20.900 -14.599 -3.652 1.00 0.00 O ATOM 426 CB PRO A 27 19.417 -17.545 -3.765 1.00 0.00 C ATOM 427 CG PRO A 27 19.381 -18.477 -4.929 1.00 0.00 C ATOM 428 CD PRO A 27 18.368 -17.877 -5.888 1.00 0.00 C ATOM 0 HA PRO A 27 18.584 -15.498 -3.750 1.00 0.00 H new ATOM 0 HB2 PRO A 27 20.370 -17.606 -3.239 1.00 0.00 H new ATOM 0 HB3 PRO A 27 18.637 -17.785 -3.042 1.00 0.00 H new ATOM 0 HG2 PRO A 27 20.362 -18.562 -5.396 1.00 0.00 H new ATOM 0 HG3 PRO A 27 19.086 -19.480 -4.621 1.00 0.00 H new ATOM 0 HD2 PRO A 27 18.554 -18.183 -6.917 1.00 0.00 H new ATOM 0 HD3 PRO A 27 17.350 -18.181 -5.644 1.00 0.00 H new ATOM 436 N GLU A 28 21.236 -15.647 -5.611 1.00 0.00 N ATOM 437 CA GLU A 28 22.515 -14.992 -5.856 1.00 0.00 C ATOM 438 C GLU A 28 22.328 -13.495 -6.064 1.00 0.00 C ATOM 439 O GLU A 28 23.113 -12.684 -5.572 1.00 0.00 O ATOM 440 CB GLU A 28 23.180 -15.617 -7.085 1.00 0.00 C ATOM 441 CG GLU A 28 24.497 -14.903 -7.364 1.00 0.00 C ATOM 442 CD GLU A 28 25.234 -15.578 -8.516 1.00 0.00 C ATOM 443 OE1 GLU A 28 24.872 -16.693 -8.853 1.00 0.00 O ATOM 444 OE2 GLU A 28 26.152 -14.971 -9.042 1.00 0.00 O ATOM 0 H GLU A 28 20.947 -16.300 -6.339 1.00 0.00 H new ATOM 0 HA GLU A 28 23.154 -15.134 -4.985 1.00 0.00 H new ATOM 0 HB2 GLU A 28 23.358 -16.679 -6.916 1.00 0.00 H new ATOM 0 HB3 GLU A 28 22.520 -15.538 -7.949 1.00 0.00 H new ATOM 0 HG2 GLU A 28 24.307 -13.858 -7.608 1.00 0.00 H new ATOM 0 HG3 GLU A 28 25.120 -14.913 -6.470 1.00 0.00 H new ATOM 451 N ILE A 29 21.295 -13.140 -6.802 1.00 0.00 N ATOM 452 CA ILE A 29 21.013 -11.738 -7.088 1.00 0.00 C ATOM 453 C ILE A 29 20.664 -10.991 -5.806 1.00 0.00 C ATOM 454 O ILE A 29 21.132 -9.875 -5.581 1.00 0.00 O ATOM 455 CB ILE A 29 19.840 -11.643 -8.062 1.00 0.00 C ATOM 456 CG1 ILE A 29 20.252 -12.227 -9.406 1.00 0.00 C ATOM 457 CG2 ILE A 29 19.444 -10.177 -8.250 1.00 0.00 C ATOM 458 CD1 ILE A 29 19.009 -12.429 -10.274 1.00 0.00 C ATOM 0 H ILE A 29 20.635 -13.798 -7.216 1.00 0.00 H new ATOM 0 HA ILE A 29 21.901 -11.286 -7.530 1.00 0.00 H new ATOM 0 HB ILE A 29 18.993 -12.200 -7.662 1.00 0.00 H new ATOM 0 HG12 ILE A 29 20.953 -11.559 -9.906 1.00 0.00 H new ATOM 0 HG13 ILE A 29 20.766 -13.177 -9.260 1.00 0.00 H new ATOM 0 HG21 ILE A 29 18.607 -10.112 -8.945 1.00 0.00 H new ATOM 0 HG22 ILE A 29 19.151 -9.753 -7.289 1.00 0.00 H new ATOM 0 HG23 ILE A 29 20.291 -9.620 -8.649 1.00 0.00 H new ATOM 0 HD11 ILE A 29 19.302 -12.847 -11.237 1.00 0.00 H new ATOM 0 HD12 ILE A 29 18.324 -13.114 -9.774 1.00 0.00 H new ATOM 0 HD13 ILE A 29 18.514 -11.470 -10.430 1.00 0.00 H new ATOM 470 N GLY A 30 19.837 -11.609 -4.970 1.00 0.00 N ATOM 471 CA GLY A 30 19.436 -10.984 -3.716 1.00 0.00 C ATOM 472 C GLY A 30 20.648 -10.721 -2.836 1.00 0.00 C ATOM 473 O GLY A 30 20.774 -9.655 -2.233 1.00 0.00 O ATOM 0 H GLY A 30 19.435 -12.532 -5.135 1.00 0.00 H new ATOM 0 HA2 GLY A 30 18.918 -10.047 -3.920 1.00 0.00 H new ATOM 0 HA3 GLY A 30 18.732 -11.629 -3.191 1.00 0.00 H new ATOM 477 N ARG A 31 21.538 -11.702 -2.765 1.00 0.00 N ATOM 478 CA ARG A 31 22.740 -11.576 -1.959 1.00 0.00 C ATOM 479 C ARG A 31 23.623 -10.464 -2.485 1.00 0.00 C ATOM 480 O ARG A 31 24.123 -9.635 -1.726 1.00 0.00 O ATOM 481 CB ARG A 31 23.518 -12.874 -2.057 1.00 0.00 C ATOM 482 CG ARG A 31 22.775 -13.980 -1.316 1.00 0.00 C ATOM 483 CD ARG A 31 23.329 -15.321 -1.747 1.00 0.00 C ATOM 484 NE ARG A 31 22.958 -16.360 -0.790 1.00 0.00 N ATOM 485 CZ ARG A 31 23.118 -17.651 -1.069 1.00 0.00 C ATOM 486 NH1 ARG A 31 23.581 -18.018 -2.232 1.00 0.00 N ATOM 487 NH2 ARG A 31 22.803 -18.554 -0.180 1.00 0.00 N ATOM 0 H ARG A 31 21.448 -12.592 -3.256 1.00 0.00 H new ATOM 0 HA ARG A 31 22.454 -11.354 -0.931 1.00 0.00 H new ATOM 0 HB2 ARG A 31 23.651 -13.151 -3.103 1.00 0.00 H new ATOM 0 HB3 ARG A 31 24.514 -12.745 -1.632 1.00 0.00 H new ATOM 0 HG2 ARG A 31 22.889 -13.854 -0.239 1.00 0.00 H new ATOM 0 HG3 ARG A 31 21.708 -13.927 -1.532 1.00 0.00 H new ATOM 0 HD2 ARG A 31 22.949 -15.577 -2.736 1.00 0.00 H new ATOM 0 HD3 ARG A 31 24.414 -15.264 -1.828 1.00 0.00 H new ATOM 0 HE ARG A 31 22.567 -16.090 0.113 1.00 0.00 H new ATOM 0 HH11 ARG A 31 23.821 -17.314 -2.930 1.00 0.00 H new ATOM 0 HH12 ARG A 31 23.703 -19.008 -2.443 1.00 0.00 H new ATOM 0 HH21 ARG A 31 22.435 -18.269 0.728 1.00 0.00 H new ATOM 0 HH22 ARG A 31 22.925 -19.544 -0.393 1.00 0.00 H new ATOM 501 N ALA A 32 23.820 -10.469 -3.793 1.00 0.00 N ATOM 502 CA ALA A 32 24.663 -9.465 -4.414 1.00 0.00 C ATOM 503 C ALA A 32 24.066 -8.083 -4.187 1.00 0.00 C ATOM 504 O ALA A 32 24.758 -7.156 -3.764 1.00 0.00 O ATOM 505 CB ALA A 32 24.786 -9.732 -5.911 1.00 0.00 C ATOM 0 H ALA A 32 23.413 -11.148 -4.437 1.00 0.00 H new ATOM 0 HA ALA A 32 25.655 -9.510 -3.965 1.00 0.00 H new ATOM 0 HB1 ALA A 32 25.421 -8.972 -6.365 1.00 0.00 H new ATOM 0 HB2 ALA A 32 25.227 -10.716 -6.070 1.00 0.00 H new ATOM 0 HB3 ALA A 32 23.797 -9.700 -6.369 1.00 0.00 H new ATOM 511 N ALA A 33 22.770 -7.964 -4.444 1.00 0.00 N ATOM 512 CA ALA A 33 22.071 -6.704 -4.235 1.00 0.00 C ATOM 513 C ALA A 33 22.067 -6.378 -2.755 1.00 0.00 C ATOM 514 O ALA A 33 22.002 -5.216 -2.354 1.00 0.00 O ATOM 515 CB ALA A 33 20.623 -6.815 -4.719 1.00 0.00 C ATOM 0 H ALA A 33 22.184 -8.721 -4.796 1.00 0.00 H new ATOM 0 HA ALA A 33 22.579 -5.920 -4.796 1.00 0.00 H new ATOM 0 HB1 ALA A 33 20.111 -5.866 -4.557 1.00 0.00 H new ATOM 0 HB2 ALA A 33 20.612 -7.056 -5.782 1.00 0.00 H new ATOM 0 HB3 ALA A 33 20.113 -7.602 -4.163 1.00 0.00 H new ATOM 521 N GLY A 34 22.103 -7.430 -1.950 1.00 0.00 N ATOM 522 CA GLY A 34 22.069 -7.270 -0.514 1.00 0.00 C ATOM 523 C GLY A 34 23.188 -6.348 -0.039 1.00 0.00 C ATOM 524 O GLY A 34 22.974 -5.479 0.806 1.00 0.00 O ATOM 0 H GLY A 34 22.155 -8.397 -2.270 1.00 0.00 H new ATOM 0 HA2 GLY A 34 21.104 -6.862 -0.213 1.00 0.00 H new ATOM 0 HA3 GLY A 34 22.167 -8.244 -0.034 1.00 0.00 H new ATOM 528 N ARG A 35 24.380 -6.547 -0.591 1.00 0.00 N ATOM 529 CA ARG A 35 25.533 -5.731 -0.220 1.00 0.00 C ATOM 530 C ARG A 35 25.352 -4.301 -0.704 1.00 0.00 C ATOM 531 O ARG A 35 25.656 -3.345 0.008 1.00 0.00 O ATOM 532 CB ARG A 35 26.807 -6.327 -0.828 1.00 0.00 C ATOM 533 CG ARG A 35 26.747 -7.858 -0.754 1.00 0.00 C ATOM 534 CD ARG A 35 26.384 -8.302 0.668 1.00 0.00 C ATOM 535 NE ARG A 35 26.845 -9.664 0.911 1.00 0.00 N ATOM 536 CZ ARG A 35 26.303 -10.411 1.869 1.00 0.00 C ATOM 537 NH1 ARG A 35 25.335 -9.929 2.600 1.00 0.00 N ATOM 538 NH2 ARG A 35 26.736 -11.623 2.076 1.00 0.00 N ATOM 0 H ARG A 35 24.574 -7.261 -1.293 1.00 0.00 H new ATOM 0 HA ARG A 35 25.619 -5.723 0.867 1.00 0.00 H new ATOM 0 HB2 ARG A 35 26.911 -6.007 -1.865 1.00 0.00 H new ATOM 0 HB3 ARG A 35 27.683 -5.961 -0.292 1.00 0.00 H new ATOM 0 HG2 ARG A 35 26.008 -8.236 -1.461 1.00 0.00 H new ATOM 0 HG3 ARG A 35 27.709 -8.282 -1.041 1.00 0.00 H new ATOM 0 HD2 ARG A 35 26.835 -7.624 1.393 1.00 0.00 H new ATOM 0 HD3 ARG A 35 25.304 -8.247 0.808 1.00 0.00 H new ATOM 0 HE ARG A 35 27.595 -10.050 0.337 1.00 0.00 H new ATOM 0 HH11 ARG A 35 24.996 -8.981 2.436 1.00 0.00 H new ATOM 0 HH12 ARG A 35 24.918 -10.500 3.335 1.00 0.00 H new ATOM 0 HH21 ARG A 35 27.491 -12.000 1.503 1.00 0.00 H new ATOM 0 HH22 ARG A 35 26.320 -12.195 2.811 1.00 0.00 H new ATOM 552 N THR A 36 24.849 -4.172 -1.921 1.00 0.00 N ATOM 553 CA THR A 36 24.613 -2.869 -2.519 1.00 0.00 C ATOM 554 C THR A 36 23.558 -2.107 -1.727 1.00 0.00 C ATOM 555 O THR A 36 23.693 -0.916 -1.477 1.00 0.00 O ATOM 556 CB THR A 36 24.160 -3.063 -3.975 1.00 0.00 C ATOM 557 OG1 THR A 36 25.290 -3.348 -4.785 1.00 0.00 O ATOM 558 CG2 THR A 36 23.454 -1.810 -4.497 1.00 0.00 C ATOM 0 H THR A 36 24.595 -4.960 -2.517 1.00 0.00 H new ATOM 0 HA THR A 36 25.534 -2.286 -2.501 1.00 0.00 H new ATOM 0 HB THR A 36 23.457 -3.895 -4.014 1.00 0.00 H new ATOM 0 HG1 THR A 36 25.003 -3.474 -5.714 1.00 0.00 H new ATOM 0 HG21 THR A 36 23.143 -1.971 -5.529 1.00 0.00 H new ATOM 0 HG22 THR A 36 22.578 -1.603 -3.882 1.00 0.00 H new ATOM 0 HG23 THR A 36 24.137 -0.962 -4.452 1.00 0.00 H new ATOM 566 N LEU A 37 22.498 -2.794 -1.355 1.00 0.00 N ATOM 567 CA LEU A 37 21.431 -2.161 -0.607 1.00 0.00 C ATOM 568 C LEU A 37 21.875 -1.797 0.800 1.00 0.00 C ATOM 569 O LEU A 37 21.468 -0.777 1.355 1.00 0.00 O ATOM 570 CB LEU A 37 20.242 -3.089 -0.539 1.00 0.00 C ATOM 571 CG LEU A 37 19.616 -3.214 -1.942 1.00 0.00 C ATOM 572 CD1 LEU A 37 18.878 -4.546 -2.069 1.00 0.00 C ATOM 573 CD2 LEU A 37 18.615 -2.072 -2.185 1.00 0.00 C ATOM 0 H LEU A 37 22.352 -3.783 -1.556 1.00 0.00 H new ATOM 0 HA LEU A 37 21.158 -1.240 -1.122 1.00 0.00 H new ATOM 0 HB2 LEU A 37 20.551 -4.070 -0.177 1.00 0.00 H new ATOM 0 HB3 LEU A 37 19.506 -2.706 0.168 1.00 0.00 H new ATOM 0 HG LEU A 37 20.417 -3.161 -2.679 1.00 0.00 H new ATOM 0 HD11 LEU A 37 18.439 -4.625 -3.064 1.00 0.00 H new ATOM 0 HD12 LEU A 37 19.579 -5.366 -1.915 1.00 0.00 H new ATOM 0 HD13 LEU A 37 18.089 -4.598 -1.319 1.00 0.00 H new ATOM 0 HD21 LEU A 37 18.181 -2.174 -3.180 1.00 0.00 H new ATOM 0 HD22 LEU A 37 17.823 -2.117 -1.437 1.00 0.00 H new ATOM 0 HD23 LEU A 37 19.130 -1.114 -2.110 1.00 0.00 H new ATOM 585 N LEU A 38 22.695 -2.659 1.368 1.00 0.00 N ATOM 586 CA LEU A 38 23.189 -2.466 2.721 1.00 0.00 C ATOM 587 C LEU A 38 23.924 -1.145 2.828 1.00 0.00 C ATOM 588 O LEU A 38 23.789 -0.436 3.812 1.00 0.00 O ATOM 589 CB LEU A 38 24.142 -3.616 3.069 1.00 0.00 C ATOM 590 CG LEU A 38 24.754 -3.426 4.470 1.00 0.00 C ATOM 591 CD1 LEU A 38 23.782 -3.929 5.540 1.00 0.00 C ATOM 592 CD2 LEU A 38 26.067 -4.207 4.561 1.00 0.00 C ATOM 0 H LEU A 38 23.036 -3.505 0.912 1.00 0.00 H new ATOM 0 HA LEU A 38 22.349 -2.454 3.415 1.00 0.00 H new ATOM 0 HB2 LEU A 38 23.604 -4.563 3.030 1.00 0.00 H new ATOM 0 HB3 LEU A 38 24.937 -3.670 2.326 1.00 0.00 H new ATOM 0 HG LEU A 38 24.946 -2.366 4.636 1.00 0.00 H new ATOM 0 HD11 LEU A 38 24.224 -3.790 6.527 1.00 0.00 H new ATOM 0 HD12 LEU A 38 22.850 -3.368 5.478 1.00 0.00 H new ATOM 0 HD13 LEU A 38 23.579 -4.988 5.379 1.00 0.00 H new ATOM 0 HD21 LEU A 38 26.502 -4.074 5.552 1.00 0.00 H new ATOM 0 HD22 LEU A 38 25.873 -5.266 4.389 1.00 0.00 H new ATOM 0 HD23 LEU A 38 26.763 -3.838 3.807 1.00 0.00 H new ATOM 604 N GLU A 39 24.716 -0.820 1.835 1.00 0.00 N ATOM 605 CA GLU A 39 25.451 0.429 1.872 1.00 0.00 C ATOM 606 C GLU A 39 24.508 1.599 1.590 1.00 0.00 C ATOM 607 O GLU A 39 24.813 2.743 1.928 1.00 0.00 O ATOM 608 CB GLU A 39 26.599 0.411 0.865 1.00 0.00 C ATOM 609 CG GLU A 39 26.061 -0.007 -0.483 1.00 0.00 C ATOM 610 CD GLU A 39 27.116 0.203 -1.562 1.00 0.00 C ATOM 611 OE1 GLU A 39 27.898 1.130 -1.426 1.00 0.00 O ATOM 612 OE2 GLU A 39 27.129 -0.565 -2.509 1.00 0.00 O ATOM 0 H GLU A 39 24.869 -1.389 1.003 1.00 0.00 H new ATOM 0 HA GLU A 39 25.877 0.553 2.868 1.00 0.00 H new ATOM 0 HB2 GLU A 39 27.057 1.398 0.798 1.00 0.00 H new ATOM 0 HB3 GLU A 39 27.376 -0.280 1.192 1.00 0.00 H new ATOM 0 HG2 GLU A 39 25.764 -1.055 -0.454 1.00 0.00 H new ATOM 0 HG3 GLU A 39 25.168 0.571 -0.721 1.00 0.00 H new ATOM 619 N PHE A 40 23.369 1.310 0.949 1.00 0.00 N ATOM 620 CA PHE A 40 22.409 2.358 0.607 1.00 0.00 C ATOM 621 C PHE A 40 21.827 3.023 1.851 1.00 0.00 C ATOM 622 O PHE A 40 21.773 4.249 1.947 1.00 0.00 O ATOM 623 CB PHE A 40 21.279 1.731 -0.237 1.00 0.00 C ATOM 624 CG PHE A 40 21.075 2.489 -1.531 1.00 0.00 C ATOM 625 CD1 PHE A 40 20.949 3.880 -1.510 1.00 0.00 C ATOM 626 CD2 PHE A 40 21.017 1.795 -2.748 1.00 0.00 C ATOM 627 CE1 PHE A 40 20.763 4.585 -2.704 1.00 0.00 C ATOM 628 CE2 PHE A 40 20.832 2.499 -3.943 1.00 0.00 C ATOM 629 CZ PHE A 40 20.705 3.895 -3.921 1.00 0.00 C ATOM 0 H PHE A 40 23.095 0.371 0.661 1.00 0.00 H new ATOM 0 HA PHE A 40 22.924 3.133 0.040 1.00 0.00 H new ATOM 0 HB2 PHE A 40 21.520 0.691 -0.456 1.00 0.00 H new ATOM 0 HB3 PHE A 40 20.352 1.729 0.336 1.00 0.00 H new ATOM 0 HD1 PHE A 40 20.995 4.412 -0.571 1.00 0.00 H new ATOM 0 HD2 PHE A 40 21.115 0.720 -2.763 1.00 0.00 H new ATOM 0 HE1 PHE A 40 20.664 5.660 -2.687 1.00 0.00 H new ATOM 0 HE2 PHE A 40 20.787 1.967 -4.882 1.00 0.00 H new ATOM 0 HZ PHE A 40 20.562 4.439 -4.843 1.00 0.00 H new ATOM 639 N LYS A 41 21.381 2.207 2.792 1.00 0.00 N ATOM 640 CA LYS A 41 20.790 2.728 4.010 1.00 0.00 C ATOM 641 C LYS A 41 21.820 3.505 4.817 1.00 0.00 C ATOM 642 O LYS A 41 21.501 4.502 5.463 1.00 0.00 O ATOM 643 CB LYS A 41 20.224 1.586 4.845 1.00 0.00 C ATOM 644 CG LYS A 41 21.325 0.553 5.155 1.00 0.00 C ATOM 645 CD LYS A 41 21.585 0.491 6.669 1.00 0.00 C ATOM 646 CE LYS A 41 22.663 -0.550 6.963 1.00 0.00 C ATOM 647 NZ LYS A 41 22.030 -1.891 7.091 1.00 0.00 N ATOM 0 H LYS A 41 21.417 1.189 2.736 1.00 0.00 H new ATOM 0 HA LYS A 41 19.981 3.407 3.739 1.00 0.00 H new ATOM 0 HB2 LYS A 41 19.810 1.977 5.775 1.00 0.00 H new ATOM 0 HB3 LYS A 41 19.406 1.105 4.309 1.00 0.00 H new ATOM 0 HG2 LYS A 41 21.025 -0.429 4.790 1.00 0.00 H new ATOM 0 HG3 LYS A 41 22.243 0.821 4.632 1.00 0.00 H new ATOM 0 HD2 LYS A 41 21.900 1.468 7.034 1.00 0.00 H new ATOM 0 HD3 LYS A 41 20.666 0.235 7.196 1.00 0.00 H new ATOM 0 HE2 LYS A 41 23.403 -0.560 6.163 1.00 0.00 H new ATOM 0 HE3 LYS A 41 23.190 -0.295 7.882 1.00 0.00 H new ATOM 0 HZ1 LYS A 41 22.736 -2.578 7.424 1.00 0.00 H new ATOM 0 HZ2 LYS A 41 21.247 -1.842 7.774 1.00 0.00 H new ATOM 0 HZ3 LYS A 41 21.664 -2.192 6.165 1.00 0.00 H new ATOM 661 N SER A 42 23.057 3.036 4.769 1.00 0.00 N ATOM 662 CA SER A 42 24.139 3.685 5.490 1.00 0.00 C ATOM 663 C SER A 42 24.392 5.074 4.917 1.00 0.00 C ATOM 664 O SER A 42 24.602 6.034 5.658 1.00 0.00 O ATOM 665 CB SER A 42 25.403 2.843 5.380 1.00 0.00 C ATOM 666 OG SER A 42 25.262 1.670 6.170 1.00 0.00 O ATOM 0 H SER A 42 23.336 2.210 4.239 1.00 0.00 H new ATOM 0 HA SER A 42 23.860 3.783 6.539 1.00 0.00 H new ATOM 0 HB2 SER A 42 25.584 2.574 4.339 1.00 0.00 H new ATOM 0 HB3 SER A 42 26.266 3.418 5.715 1.00 0.00 H new ATOM 0 HG SER A 42 26.075 1.127 6.098 1.00 0.00 H new ATOM 672 N ALA A 43 24.352 5.177 3.591 1.00 0.00 N ATOM 673 CA ALA A 43 24.559 6.459 2.927 1.00 0.00 C ATOM 674 C ALA A 43 23.369 7.378 3.185 1.00 0.00 C ATOM 675 O ALA A 43 23.529 8.575 3.412 1.00 0.00 O ATOM 676 CB ALA A 43 24.737 6.248 1.422 1.00 0.00 C ATOM 0 H ALA A 43 24.180 4.394 2.960 1.00 0.00 H new ATOM 0 HA ALA A 43 25.460 6.923 3.329 1.00 0.00 H new ATOM 0 HB1 ALA A 43 24.891 7.211 0.935 1.00 0.00 H new ATOM 0 HB2 ALA A 43 25.602 5.609 1.244 1.00 0.00 H new ATOM 0 HB3 ALA A 43 23.845 5.773 1.013 1.00 0.00 H new ATOM 682 N THR A 44 22.179 6.793 3.159 1.00 0.00 N ATOM 683 CA THR A 44 20.951 7.529 3.401 1.00 0.00 C ATOM 684 C THR A 44 20.921 8.095 4.817 1.00 0.00 C ATOM 685 O THR A 44 20.482 9.224 5.037 1.00 0.00 O ATOM 686 CB THR A 44 19.763 6.588 3.175 1.00 0.00 C ATOM 687 OG1 THR A 44 19.483 6.499 1.785 1.00 0.00 O ATOM 688 CG2 THR A 44 18.533 7.077 3.938 1.00 0.00 C ATOM 0 H THR A 44 22.041 5.800 2.970 1.00 0.00 H new ATOM 0 HA THR A 44 20.894 8.371 2.711 1.00 0.00 H new ATOM 0 HB THR A 44 20.021 5.598 3.552 1.00 0.00 H new ATOM 0 HG1 THR A 44 20.069 5.829 1.375 1.00 0.00 H new ATOM 0 HG21 THR A 44 17.701 6.394 3.763 1.00 0.00 H new ATOM 0 HG22 THR A 44 18.756 7.112 5.004 1.00 0.00 H new ATOM 0 HG23 THR A 44 18.263 8.074 3.591 1.00 0.00 H new ATOM 696 N LYS A 45 21.363 7.294 5.769 1.00 0.00 N ATOM 697 CA LYS A 45 21.355 7.711 7.158 1.00 0.00 C ATOM 698 C LYS A 45 22.046 9.055 7.302 1.00 0.00 C ATOM 699 O LYS A 45 21.700 9.850 8.169 1.00 0.00 O ATOM 700 CB LYS A 45 22.062 6.660 8.018 1.00 0.00 C ATOM 701 CG LYS A 45 22.294 7.197 9.458 1.00 0.00 C ATOM 702 CD LYS A 45 23.750 7.660 9.633 1.00 0.00 C ATOM 703 CE LYS A 45 24.644 6.463 9.968 1.00 0.00 C ATOM 704 NZ LYS A 45 24.464 6.099 11.401 1.00 0.00 N ATOM 0 H LYS A 45 21.730 6.356 5.607 1.00 0.00 H new ATOM 0 HA LYS A 45 20.323 7.810 7.495 1.00 0.00 H new ATOM 0 HB2 LYS A 45 21.463 5.750 8.056 1.00 0.00 H new ATOM 0 HB3 LYS A 45 23.017 6.394 7.565 1.00 0.00 H new ATOM 0 HG2 LYS A 45 21.616 8.027 9.656 1.00 0.00 H new ATOM 0 HG3 LYS A 45 22.064 6.417 10.184 1.00 0.00 H new ATOM 0 HD2 LYS A 45 24.100 8.141 8.719 1.00 0.00 H new ATOM 0 HD3 LYS A 45 23.811 8.403 10.428 1.00 0.00 H new ATOM 0 HE2 LYS A 45 24.390 5.616 9.331 1.00 0.00 H new ATOM 0 HE3 LYS A 45 25.688 6.708 9.772 1.00 0.00 H new ATOM 0 HZ1 LYS A 45 25.236 5.469 11.699 1.00 0.00 H new ATOM 0 HZ2 LYS A 45 24.477 6.961 11.982 1.00 0.00 H new ATOM 0 HZ3 LYS A 45 23.553 5.612 11.524 1.00 0.00 H new ATOM 718 N SER A 46 23.025 9.301 6.449 1.00 0.00 N ATOM 719 CA SER A 46 23.756 10.556 6.492 1.00 0.00 C ATOM 720 C SER A 46 22.926 11.698 5.890 1.00 0.00 C ATOM 721 O SER A 46 23.048 12.850 6.304 1.00 0.00 O ATOM 722 CB SER A 46 25.068 10.394 5.734 1.00 0.00 C ATOM 723 OG SER A 46 26.039 9.814 6.596 1.00 0.00 O ATOM 0 H SER A 46 23.331 8.653 5.723 1.00 0.00 H new ATOM 0 HA SER A 46 23.963 10.811 7.531 1.00 0.00 H new ATOM 0 HB2 SER A 46 24.920 9.763 4.858 1.00 0.00 H new ATOM 0 HB3 SER A 46 25.416 11.362 5.375 1.00 0.00 H new ATOM 0 HG SER A 46 26.884 9.707 6.111 1.00 0.00 H new