USER MOD reduce.3.24.130724 H: found=0, std=0, add=290, rem=0, adj=5 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+ -174:sc= -0.64 (180deg=-0.673) USER MOD Single : A 42 SER OG : rot 180:sc= 0 USER MOD Single : A 44 THR OG1 : rot 180:sc= 0 USER MOD Single : A 45 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 46 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 124 N GLY A 9 -0.748 -19.216 -12.263 1.00 0.00 N ATOM 125 CA GLY A 9 -0.252 -18.968 -13.609 1.00 0.00 C ATOM 126 C GLY A 9 1.131 -18.318 -13.573 1.00 0.00 C ATOM 127 O GLY A 9 1.921 -18.469 -14.504 1.00 0.00 O ATOM 0 HA2 GLY A 9 -0.202 -19.907 -14.161 1.00 0.00 H new ATOM 0 HA3 GLY A 9 -0.948 -18.321 -14.143 1.00 0.00 H new ATOM 131 N LEU A 10 1.412 -17.588 -12.495 1.00 0.00 N ATOM 132 CA LEU A 10 2.697 -16.908 -12.350 1.00 0.00 C ATOM 133 C LEU A 10 3.842 -17.912 -12.271 1.00 0.00 C ATOM 134 O LEU A 10 4.912 -17.681 -12.833 1.00 0.00 O ATOM 135 CB LEU A 10 2.680 -16.024 -11.101 1.00 0.00 C ATOM 136 CG LEU A 10 4.011 -15.232 -10.971 1.00 0.00 C ATOM 137 CD1 LEU A 10 3.737 -13.811 -10.464 1.00 0.00 C ATOM 138 CD2 LEU A 10 4.946 -15.931 -9.976 1.00 0.00 C ATOM 0 H LEU A 10 0.771 -17.453 -11.713 1.00 0.00 H new ATOM 0 HA LEU A 10 2.857 -16.284 -13.229 1.00 0.00 H new ATOM 0 HB2 LEU A 10 1.841 -15.330 -11.152 1.00 0.00 H new ATOM 0 HB3 LEU A 10 2.530 -16.641 -10.215 1.00 0.00 H new ATOM 0 HG LEU A 10 4.478 -15.190 -11.955 1.00 0.00 H new ATOM 0 HD11 LEU A 10 4.678 -13.268 -10.378 1.00 0.00 H new ATOM 0 HD12 LEU A 10 3.083 -13.294 -11.166 1.00 0.00 H new ATOM 0 HD13 LEU A 10 3.255 -13.860 -9.487 1.00 0.00 H new ATOM 0 HD21 LEU A 10 5.875 -15.368 -9.893 1.00 0.00 H new ATOM 0 HD22 LEU A 10 4.465 -15.983 -8.999 1.00 0.00 H new ATOM 0 HD23 LEU A 10 5.163 -16.940 -10.328 1.00 0.00 H new ATOM 150 N ILE A 11 3.616 -19.022 -11.574 1.00 0.00 N ATOM 151 CA ILE A 11 4.647 -20.044 -11.430 1.00 0.00 C ATOM 152 C ILE A 11 5.053 -20.572 -12.797 1.00 0.00 C ATOM 153 O ILE A 11 6.235 -20.707 -13.072 1.00 0.00 O ATOM 154 CB ILE A 11 4.116 -21.195 -10.542 1.00 0.00 C ATOM 155 CG1 ILE A 11 4.240 -20.819 -9.058 1.00 0.00 C ATOM 156 CG2 ILE A 11 4.908 -22.484 -10.798 1.00 0.00 C ATOM 157 CD1 ILE A 11 3.671 -19.422 -8.815 1.00 0.00 C ATOM 0 H ILE A 11 2.736 -19.235 -11.104 1.00 0.00 H new ATOM 0 HA ILE A 11 5.525 -19.606 -10.955 1.00 0.00 H new ATOM 0 HB ILE A 11 3.068 -21.360 -10.793 1.00 0.00 H new ATOM 0 HG12 ILE A 11 3.708 -21.547 -8.446 1.00 0.00 H new ATOM 0 HG13 ILE A 11 5.286 -20.851 -8.754 1.00 0.00 H new ATOM 0 HG21 ILE A 11 4.520 -23.281 -10.164 1.00 0.00 H new ATOM 0 HG22 ILE A 11 4.808 -22.771 -11.845 1.00 0.00 H new ATOM 0 HG23 ILE A 11 5.960 -22.317 -10.567 1.00 0.00 H new ATOM 0 HD11 ILE A 11 3.766 -19.169 -7.759 1.00 0.00 H new ATOM 0 HD12 ILE A 11 4.222 -18.696 -9.413 1.00 0.00 H new ATOM 0 HD13 ILE A 11 2.619 -19.403 -9.100 1.00 0.00 H new ATOM 169 N LEU A 12 4.085 -20.850 -13.652 1.00 0.00 N ATOM 170 CA LEU A 12 4.389 -21.360 -14.973 1.00 0.00 C ATOM 171 C LEU A 12 5.277 -20.373 -15.710 1.00 0.00 C ATOM 172 O LEU A 12 6.279 -20.766 -16.294 1.00 0.00 O ATOM 173 CB LEU A 12 3.091 -21.563 -15.746 1.00 0.00 C ATOM 174 CG LEU A 12 3.374 -22.205 -17.107 1.00 0.00 C ATOM 175 CD1 LEU A 12 3.957 -23.619 -16.922 1.00 0.00 C ATOM 176 CD2 LEU A 12 2.060 -22.283 -17.892 1.00 0.00 C ATOM 0 H LEU A 12 3.091 -20.732 -13.456 1.00 0.00 H new ATOM 0 HA LEU A 12 4.912 -22.313 -14.885 1.00 0.00 H new ATOM 0 HB2 LEU A 12 2.414 -22.196 -15.172 1.00 0.00 H new ATOM 0 HB3 LEU A 12 2.590 -20.605 -15.886 1.00 0.00 H new ATOM 0 HG LEU A 12 4.101 -21.603 -17.651 1.00 0.00 H new ATOM 0 HD11 LEU A 12 4.153 -24.062 -17.898 1.00 0.00 H new ATOM 0 HD12 LEU A 12 4.888 -23.558 -16.358 1.00 0.00 H new ATOM 0 HD13 LEU A 12 3.243 -24.239 -16.379 1.00 0.00 H new ATOM 0 HD21 LEU A 12 2.244 -22.738 -18.865 1.00 0.00 H new ATOM 0 HD22 LEU A 12 1.341 -22.887 -17.339 1.00 0.00 H new ATOM 0 HD23 LEU A 12 1.659 -21.279 -18.031 1.00 0.00 H new ATOM 188 N ILE A 13 4.925 -19.096 -15.638 1.00 0.00 N ATOM 189 CA ILE A 13 5.723 -18.053 -16.275 1.00 0.00 C ATOM 190 C ILE A 13 7.078 -17.946 -15.604 1.00 0.00 C ATOM 191 O ILE A 13 8.097 -17.755 -16.266 1.00 0.00 O ATOM 192 CB ILE A 13 4.996 -16.694 -16.191 1.00 0.00 C ATOM 193 CG1 ILE A 13 3.912 -16.636 -17.275 1.00 0.00 C ATOM 194 CG2 ILE A 13 6.001 -15.543 -16.389 1.00 0.00 C ATOM 195 CD1 ILE A 13 2.995 -15.437 -17.037 1.00 0.00 C ATOM 0 H ILE A 13 4.097 -18.757 -15.148 1.00 0.00 H new ATOM 0 HA ILE A 13 5.862 -18.318 -17.323 1.00 0.00 H new ATOM 0 HB ILE A 13 4.536 -16.588 -15.209 1.00 0.00 H new ATOM 0 HG12 ILE A 13 4.375 -16.560 -18.259 1.00 0.00 H new ATOM 0 HG13 ILE A 13 3.329 -17.557 -17.267 1.00 0.00 H new ATOM 0 HG21 ILE A 13 5.478 -14.589 -16.328 1.00 0.00 H new ATOM 0 HG22 ILE A 13 6.764 -15.589 -15.612 1.00 0.00 H new ATOM 0 HG23 ILE A 13 6.473 -15.636 -17.367 1.00 0.00 H new ATOM 0 HD11 ILE A 13 2.229 -15.405 -17.812 1.00 0.00 H new ATOM 0 HD12 ILE A 13 2.520 -15.531 -16.061 1.00 0.00 H new ATOM 0 HD13 ILE A 13 3.581 -14.519 -17.068 1.00 0.00 H new ATOM 207 N PHE A 14 7.073 -18.016 -14.292 1.00 0.00 N ATOM 208 CA PHE A 14 8.296 -17.871 -13.545 1.00 0.00 C ATOM 209 C PHE A 14 9.312 -18.911 -14.002 1.00 0.00 C ATOM 210 O PHE A 14 10.492 -18.610 -14.176 1.00 0.00 O ATOM 211 CB PHE A 14 7.993 -18.021 -12.055 1.00 0.00 C ATOM 212 CG PHE A 14 9.011 -17.267 -11.233 1.00 0.00 C ATOM 213 CD1 PHE A 14 9.091 -15.875 -11.348 1.00 0.00 C ATOM 214 CD2 PHE A 14 9.864 -17.949 -10.363 1.00 0.00 C ATOM 215 CE1 PHE A 14 10.027 -15.164 -10.593 1.00 0.00 C ATOM 216 CE2 PHE A 14 10.803 -17.238 -9.608 1.00 0.00 C ATOM 217 CZ PHE A 14 10.886 -15.845 -9.723 1.00 0.00 C ATOM 0 H PHE A 14 6.239 -18.172 -13.725 1.00 0.00 H new ATOM 0 HA PHE A 14 8.723 -16.883 -13.721 1.00 0.00 H new ATOM 0 HB2 PHE A 14 6.993 -17.645 -11.841 1.00 0.00 H new ATOM 0 HB3 PHE A 14 8.003 -19.076 -11.780 1.00 0.00 H new ATOM 0 HD1 PHE A 14 8.429 -15.350 -12.021 1.00 0.00 H new ATOM 0 HD2 PHE A 14 9.799 -19.023 -10.273 1.00 0.00 H new ATOM 0 HE1 PHE A 14 10.088 -14.089 -10.681 1.00 0.00 H new ATOM 0 HE2 PHE A 14 11.465 -17.764 -8.936 1.00 0.00 H new ATOM 0 HZ PHE A 14 11.612 -15.297 -9.141 1.00 0.00 H new ATOM 227 N VAL A 15 8.836 -20.129 -14.199 1.00 0.00 N ATOM 228 CA VAL A 15 9.694 -21.218 -14.640 1.00 0.00 C ATOM 229 C VAL A 15 10.372 -20.851 -15.951 1.00 0.00 C ATOM 230 O VAL A 15 11.563 -21.098 -16.133 1.00 0.00 O ATOM 231 CB VAL A 15 8.858 -22.486 -14.837 1.00 0.00 C ATOM 232 CG1 VAL A 15 9.799 -23.684 -15.036 1.00 0.00 C ATOM 233 CG2 VAL A 15 7.949 -22.719 -13.601 1.00 0.00 C ATOM 0 H VAL A 15 7.860 -20.390 -14.061 1.00 0.00 H new ATOM 0 HA VAL A 15 10.456 -21.397 -13.881 1.00 0.00 H new ATOM 0 HB VAL A 15 8.225 -22.373 -15.717 1.00 0.00 H new ATOM 0 HG11 VAL A 15 9.210 -24.590 -15.177 1.00 0.00 H new ATOM 0 HG12 VAL A 15 10.421 -23.516 -15.915 1.00 0.00 H new ATOM 0 HG13 VAL A 15 10.434 -23.797 -14.158 1.00 0.00 H new ATOM 0 HG21 VAL A 15 7.358 -23.623 -13.749 1.00 0.00 H new ATOM 0 HG22 VAL A 15 8.567 -22.832 -12.711 1.00 0.00 H new ATOM 0 HG23 VAL A 15 7.282 -21.866 -13.474 1.00 0.00 H new ATOM 243 N ILE A 16 9.606 -20.256 -16.855 1.00 0.00 N ATOM 244 CA ILE A 16 10.151 -19.854 -18.155 1.00 0.00 C ATOM 245 C ILE A 16 11.419 -19.047 -17.954 1.00 0.00 C ATOM 246 O ILE A 16 12.337 -19.102 -18.761 1.00 0.00 O ATOM 247 CB ILE A 16 9.137 -19.017 -18.929 1.00 0.00 C ATOM 248 CG1 ILE A 16 7.804 -19.757 -18.965 1.00 0.00 C ATOM 249 CG2 ILE A 16 9.641 -18.767 -20.351 1.00 0.00 C ATOM 250 CD1 ILE A 16 7.969 -21.165 -19.556 1.00 0.00 C ATOM 0 H ILE A 16 8.618 -20.041 -16.721 1.00 0.00 H new ATOM 0 HA ILE A 16 10.375 -20.755 -18.727 1.00 0.00 H new ATOM 0 HB ILE A 16 9.004 -18.054 -18.435 1.00 0.00 H new ATOM 0 HG12 ILE A 16 7.397 -19.828 -17.956 1.00 0.00 H new ATOM 0 HG13 ILE A 16 7.087 -19.191 -19.560 1.00 0.00 H new ATOM 0 HG21 ILE A 16 8.911 -18.169 -20.896 1.00 0.00 H new ATOM 0 HG22 ILE A 16 10.591 -18.233 -20.312 1.00 0.00 H new ATOM 0 HG23 ILE A 16 9.781 -19.720 -20.860 1.00 0.00 H new ATOM 0 HD11 ILE A 16 7.003 -21.669 -19.569 1.00 0.00 H new ATOM 0 HD12 ILE A 16 8.353 -21.090 -20.573 1.00 0.00 H new ATOM 0 HD13 ILE A 16 8.668 -21.736 -18.945 1.00 0.00 H new ATOM 262 N ALA A 17 11.455 -18.304 -16.870 1.00 0.00 N ATOM 263 CA ALA A 17 12.624 -17.493 -16.545 1.00 0.00 C ATOM 264 C ALA A 17 13.726 -18.371 -15.946 1.00 0.00 C ATOM 265 O ALA A 17 14.907 -18.140 -16.159 1.00 0.00 O ATOM 266 CB ALA A 17 12.209 -16.379 -15.560 1.00 0.00 C ATOM 0 H ALA A 17 10.693 -18.240 -16.195 1.00 0.00 H new ATOM 0 HA ALA A 17 13.018 -17.035 -17.452 1.00 0.00 H new ATOM 0 HB1 ALA A 17 13.078 -15.769 -15.313 1.00 0.00 H new ATOM 0 HB2 ALA A 17 11.445 -15.752 -16.020 1.00 0.00 H new ATOM 0 HB3 ALA A 17 11.810 -16.828 -14.650 1.00 0.00 H new ATOM 272 N LEU A 18 13.325 -19.366 -15.181 1.00 0.00 N ATOM 273 CA LEU A 18 14.273 -20.252 -14.534 1.00 0.00 C ATOM 274 C LEU A 18 15.067 -21.069 -15.536 1.00 0.00 C ATOM 275 O LEU A 18 16.268 -21.280 -15.359 1.00 0.00 O ATOM 276 CB LEU A 18 13.520 -21.180 -13.585 1.00 0.00 C ATOM 277 CG LEU A 18 12.794 -20.392 -12.478 1.00 0.00 C ATOM 278 CD1 LEU A 18 12.423 -21.346 -11.360 1.00 0.00 C ATOM 279 CD2 LEU A 18 13.675 -19.288 -11.911 1.00 0.00 C ATOM 0 H LEU A 18 12.346 -19.582 -14.991 1.00 0.00 H new ATOM 0 HA LEU A 18 14.985 -19.640 -13.980 1.00 0.00 H new ATOM 0 HB2 LEU A 18 12.796 -21.768 -14.149 1.00 0.00 H new ATOM 0 HB3 LEU A 18 14.219 -21.884 -13.133 1.00 0.00 H new ATOM 0 HG LEU A 18 11.905 -19.933 -12.910 1.00 0.00 H new ATOM 0 HD11 LEU A 18 11.908 -20.799 -10.570 1.00 0.00 H new ATOM 0 HD12 LEU A 18 11.767 -22.125 -11.749 1.00 0.00 H new ATOM 0 HD13 LEU A 18 13.327 -21.802 -10.956 1.00 0.00 H new ATOM 0 HD21 LEU A 18 13.131 -18.752 -11.133 1.00 0.00 H new ATOM 0 HD22 LEU A 18 14.579 -19.725 -11.487 1.00 0.00 H new ATOM 0 HD23 LEU A 18 13.947 -18.594 -12.707 1.00 0.00 H new ATOM 291 N ILE A 19 14.405 -21.534 -16.575 1.00 0.00 N ATOM 292 CA ILE A 19 15.086 -22.331 -17.575 1.00 0.00 C ATOM 293 C ILE A 19 16.227 -21.531 -18.196 1.00 0.00 C ATOM 294 O ILE A 19 17.326 -22.048 -18.399 1.00 0.00 O ATOM 295 CB ILE A 19 14.078 -22.783 -18.646 1.00 0.00 C ATOM 296 CG1 ILE A 19 14.812 -23.375 -19.884 1.00 0.00 C ATOM 297 CG2 ILE A 19 13.188 -21.606 -19.049 1.00 0.00 C ATOM 298 CD1 ILE A 19 14.972 -22.321 -20.996 1.00 0.00 C ATOM 0 H ILE A 19 13.412 -21.378 -16.748 1.00 0.00 H new ATOM 0 HA ILE A 19 15.514 -23.217 -17.106 1.00 0.00 H new ATOM 0 HB ILE A 19 13.450 -23.570 -18.228 1.00 0.00 H new ATOM 0 HG12 ILE A 19 15.793 -23.744 -19.586 1.00 0.00 H new ATOM 0 HG13 ILE A 19 14.253 -24.229 -20.267 1.00 0.00 H new ATOM 0 HG21 ILE A 19 12.476 -21.931 -19.808 1.00 0.00 H new ATOM 0 HG22 ILE A 19 12.647 -21.243 -18.175 1.00 0.00 H new ATOM 0 HG23 ILE A 19 13.806 -20.804 -19.452 1.00 0.00 H new ATOM 0 HD11 ILE A 19 15.488 -22.765 -21.847 1.00 0.00 H new ATOM 0 HD12 ILE A 19 13.989 -21.972 -21.310 1.00 0.00 H new ATOM 0 HD13 ILE A 19 15.553 -21.479 -20.619 1.00 0.00 H new ATOM 310 N ILE A 20 15.960 -20.259 -18.476 1.00 0.00 N ATOM 311 CA ILE A 20 16.962 -19.376 -19.058 1.00 0.00 C ATOM 312 C ILE A 20 17.879 -18.802 -17.976 1.00 0.00 C ATOM 313 O ILE A 20 19.079 -18.644 -18.195 1.00 0.00 O ATOM 314 CB ILE A 20 16.275 -18.248 -19.837 1.00 0.00 C ATOM 315 CG1 ILE A 20 17.338 -17.247 -20.375 1.00 0.00 C ATOM 316 CG2 ILE A 20 15.250 -17.552 -18.941 1.00 0.00 C ATOM 317 CD1 ILE A 20 17.404 -15.984 -19.505 1.00 0.00 C ATOM 0 H ILE A 20 15.056 -19.817 -18.308 1.00 0.00 H new ATOM 0 HA ILE A 20 17.578 -19.956 -19.745 1.00 0.00 H new ATOM 0 HB ILE A 20 15.747 -18.664 -20.695 1.00 0.00 H new ATOM 0 HG12 ILE A 20 18.316 -17.728 -20.397 1.00 0.00 H new ATOM 0 HG13 ILE A 20 17.095 -16.972 -21.401 1.00 0.00 H new ATOM 0 HG21 ILE A 20 14.764 -16.751 -19.498 1.00 0.00 H new ATOM 0 HG22 ILE A 20 14.501 -18.274 -18.616 1.00 0.00 H new ATOM 0 HG23 ILE A 20 15.753 -17.134 -18.069 1.00 0.00 H new ATOM 0 HD11 ILE A 20 18.156 -15.304 -19.907 1.00 0.00 H new ATOM 0 HD12 ILE A 20 16.432 -15.491 -19.505 1.00 0.00 H new ATOM 0 HD13 ILE A 20 17.671 -16.259 -18.485 1.00 0.00 H new ATOM 329 N PHE A 21 17.316 -18.496 -16.795 1.00 0.00 N ATOM 330 CA PHE A 21 18.115 -17.949 -15.695 1.00 0.00 C ATOM 331 C PHE A 21 18.544 -19.056 -14.734 1.00 0.00 C ATOM 332 O PHE A 21 19.703 -19.463 -14.737 1.00 0.00 O ATOM 333 CB PHE A 21 17.340 -16.869 -14.937 1.00 0.00 C ATOM 334 CG PHE A 21 17.116 -15.680 -15.850 1.00 0.00 C ATOM 335 CD1 PHE A 21 18.211 -14.946 -16.335 1.00 0.00 C ATOM 336 CD2 PHE A 21 15.816 -15.321 -16.230 1.00 0.00 C ATOM 337 CE1 PHE A 21 18.001 -13.859 -17.191 1.00 0.00 C ATOM 338 CE2 PHE A 21 15.611 -14.237 -17.088 1.00 0.00 C ATOM 339 CZ PHE A 21 16.702 -13.506 -17.569 1.00 0.00 C ATOM 0 H PHE A 21 16.326 -18.617 -16.583 1.00 0.00 H new ATOM 0 HA PHE A 21 19.007 -17.495 -16.128 1.00 0.00 H new ATOM 0 HB2 PHE A 21 16.384 -17.264 -14.594 1.00 0.00 H new ATOM 0 HB3 PHE A 21 17.894 -16.562 -14.050 1.00 0.00 H new ATOM 0 HD1 PHE A 21 19.215 -15.221 -16.047 1.00 0.00 H new ATOM 0 HD2 PHE A 21 14.971 -15.883 -15.859 1.00 0.00 H new ATOM 0 HE1 PHE A 21 18.843 -13.292 -17.560 1.00 0.00 H new ATOM 0 HE2 PHE A 21 14.608 -13.963 -17.380 1.00 0.00 H new ATOM 0 HZ PHE A 21 16.541 -12.669 -18.232 1.00 0.00 H new ATOM 349 N GLY A 22 17.606 -19.550 -13.916 1.00 0.00 N ATOM 350 CA GLY A 22 17.909 -20.616 -12.969 1.00 0.00 C ATOM 351 C GLY A 22 17.420 -20.233 -11.570 1.00 0.00 C ATOM 352 O GLY A 22 17.467 -19.061 -11.196 1.00 0.00 O ATOM 0 H GLY A 22 16.639 -19.227 -13.895 1.00 0.00 H new ATOM 0 HA2 GLY A 22 17.432 -21.543 -13.288 1.00 0.00 H new ATOM 0 HA3 GLY A 22 18.983 -20.801 -12.949 1.00 0.00 H new ATOM 356 N PRO A 23 16.955 -21.178 -10.796 1.00 0.00 N ATOM 357 CA PRO A 23 16.450 -20.907 -9.417 1.00 0.00 C ATOM 358 C PRO A 23 17.574 -20.493 -8.464 1.00 0.00 C ATOM 359 O PRO A 23 17.323 -19.903 -7.413 1.00 0.00 O ATOM 360 CB PRO A 23 15.806 -22.238 -8.997 1.00 0.00 C ATOM 361 CG PRO A 23 16.510 -23.268 -9.811 1.00 0.00 C ATOM 362 CD PRO A 23 16.852 -22.604 -11.139 1.00 0.00 C ATOM 0 HA PRO A 23 15.749 -20.073 -9.387 1.00 0.00 H new ATOM 0 HB2 PRO A 23 15.933 -22.421 -7.930 1.00 0.00 H new ATOM 0 HB3 PRO A 23 14.734 -22.240 -9.195 1.00 0.00 H new ATOM 0 HG2 PRO A 23 17.412 -23.613 -9.305 1.00 0.00 H new ATOM 0 HG3 PRO A 23 15.877 -24.142 -9.965 1.00 0.00 H new ATOM 0 HD2 PRO A 23 17.787 -22.986 -11.549 1.00 0.00 H new ATOM 0 HD3 PRO A 23 16.079 -22.782 -11.887 1.00 0.00 H new ATOM 422 N PRO A 27 17.661 -15.768 -6.669 1.00 0.00 N ATOM 423 CA PRO A 27 17.845 -15.522 -5.208 1.00 0.00 C ATOM 424 C PRO A 27 19.284 -15.127 -4.886 1.00 0.00 C ATOM 425 O PRO A 27 19.538 -14.382 -3.941 1.00 0.00 O ATOM 426 CB PRO A 27 17.450 -16.863 -4.548 1.00 0.00 C ATOM 427 CG PRO A 27 17.493 -17.876 -5.650 1.00 0.00 C ATOM 428 CD PRO A 27 17.141 -17.119 -6.928 1.00 0.00 C ATOM 0 HA PRO A 27 17.240 -14.692 -4.842 1.00 0.00 H new ATOM 0 HB2 PRO A 27 18.141 -17.125 -3.746 1.00 0.00 H new ATOM 0 HB3 PRO A 27 16.455 -16.805 -4.106 1.00 0.00 H new ATOM 0 HG2 PRO A 27 18.481 -18.330 -5.725 1.00 0.00 H new ATOM 0 HG3 PRO A 27 16.784 -18.683 -5.466 1.00 0.00 H new ATOM 0 HD2 PRO A 27 17.607 -17.569 -7.805 1.00 0.00 H new ATOM 0 HD3 PRO A 27 16.066 -17.110 -7.108 1.00 0.00 H new ATOM 436 N GLU A 28 20.221 -15.617 -5.686 1.00 0.00 N ATOM 437 CA GLU A 28 21.622 -15.291 -5.482 1.00 0.00 C ATOM 438 C GLU A 28 21.863 -13.807 -5.721 1.00 0.00 C ATOM 439 O GLU A 28 22.559 -13.147 -4.949 1.00 0.00 O ATOM 440 CB GLU A 28 22.491 -16.128 -6.424 1.00 0.00 C ATOM 441 CG GLU A 28 23.958 -15.773 -6.215 1.00 0.00 C ATOM 442 CD GLU A 28 24.845 -16.670 -7.070 1.00 0.00 C ATOM 443 OE1 GLU A 28 24.312 -17.344 -7.936 1.00 0.00 O ATOM 444 OE2 GLU A 28 26.045 -16.670 -6.848 1.00 0.00 O ATOM 0 H GLU A 28 20.037 -16.236 -6.475 1.00 0.00 H new ATOM 0 HA GLU A 28 21.891 -15.521 -4.451 1.00 0.00 H new ATOM 0 HB2 GLU A 28 22.333 -17.190 -6.234 1.00 0.00 H new ATOM 0 HB3 GLU A 28 22.205 -15.943 -7.460 1.00 0.00 H new ATOM 0 HG2 GLU A 28 24.127 -14.728 -6.475 1.00 0.00 H new ATOM 0 HG3 GLU A 28 24.221 -15.886 -5.163 1.00 0.00 H new ATOM 451 N ILE A 29 21.281 -13.287 -6.790 1.00 0.00 N ATOM 452 CA ILE A 29 21.434 -11.875 -7.120 1.00 0.00 C ATOM 453 C ILE A 29 20.776 -11.002 -6.057 1.00 0.00 C ATOM 454 O ILE A 29 21.330 -9.982 -5.647 1.00 0.00 O ATOM 455 CB ILE A 29 20.806 -11.592 -8.483 1.00 0.00 C ATOM 456 CG1 ILE A 29 21.619 -12.302 -9.562 1.00 0.00 C ATOM 457 CG2 ILE A 29 20.807 -10.086 -8.757 1.00 0.00 C ATOM 458 CD1 ILE A 29 20.824 -12.342 -10.869 1.00 0.00 C ATOM 0 H ILE A 29 20.701 -13.816 -7.442 1.00 0.00 H new ATOM 0 HA ILE A 29 22.498 -11.639 -7.155 1.00 0.00 H new ATOM 0 HB ILE A 29 19.778 -11.955 -8.490 1.00 0.00 H new ATOM 0 HG12 ILE A 29 22.565 -11.784 -9.717 1.00 0.00 H new ATOM 0 HG13 ILE A 29 21.860 -13.315 -9.241 1.00 0.00 H new ATOM 0 HG21 ILE A 29 20.357 -9.893 -9.731 1.00 0.00 H new ATOM 0 HG22 ILE A 29 20.232 -9.575 -7.984 1.00 0.00 H new ATOM 0 HG23 ILE A 29 21.832 -9.716 -8.751 1.00 0.00 H new ATOM 0 HD11 ILE A 29 21.409 -12.850 -11.635 1.00 0.00 H new ATOM 0 HD12 ILE A 29 19.889 -12.880 -10.710 1.00 0.00 H new ATOM 0 HD13 ILE A 29 20.606 -11.325 -11.194 1.00 0.00 H new ATOM 470 N GLY A 30 19.587 -11.407 -5.622 1.00 0.00 N ATOM 471 CA GLY A 30 18.858 -10.648 -4.616 1.00 0.00 C ATOM 472 C GLY A 30 19.665 -10.542 -3.327 1.00 0.00 C ATOM 473 O GLY A 30 19.738 -9.475 -2.719 1.00 0.00 O ATOM 0 H GLY A 30 19.112 -12.249 -5.948 1.00 0.00 H new ATOM 0 HA2 GLY A 30 18.638 -9.650 -4.996 1.00 0.00 H new ATOM 0 HA3 GLY A 30 17.902 -11.130 -4.413 1.00 0.00 H new ATOM 477 N ARG A 31 20.269 -11.651 -2.917 1.00 0.00 N ATOM 478 CA ARG A 31 21.067 -11.666 -1.702 1.00 0.00 C ATOM 479 C ARG A 31 22.262 -10.750 -1.836 1.00 0.00 C ATOM 480 O ARG A 31 22.578 -9.981 -0.930 1.00 0.00 O ATOM 481 CB ARG A 31 21.580 -13.076 -1.482 1.00 0.00 C ATOM 482 CG ARG A 31 20.428 -13.992 -1.083 1.00 0.00 C ATOM 483 CD ARG A 31 20.840 -15.431 -1.307 1.00 0.00 C ATOM 484 NE ARG A 31 19.967 -16.330 -0.562 1.00 0.00 N ATOM 485 CZ ARG A 31 20.265 -17.616 -0.399 1.00 0.00 C ATOM 486 NH1 ARG A 31 21.344 -18.113 -0.937 1.00 0.00 N ATOM 487 NH2 ARG A 31 19.472 -18.382 0.299 1.00 0.00 N ATOM 0 H ARG A 31 20.221 -12.545 -3.406 1.00 0.00 H new ATOM 0 HA ARG A 31 20.448 -11.331 -0.870 1.00 0.00 H new ATOM 0 HB2 ARG A 31 22.052 -13.446 -2.392 1.00 0.00 H new ATOM 0 HB3 ARG A 31 22.343 -13.077 -0.704 1.00 0.00 H new ATOM 0 HG2 ARG A 31 20.167 -13.834 -0.037 1.00 0.00 H new ATOM 0 HG3 ARG A 31 19.541 -13.759 -1.672 1.00 0.00 H new ATOM 0 HD2 ARG A 31 20.795 -15.668 -2.370 1.00 0.00 H new ATOM 0 HD3 ARG A 31 21.874 -15.573 -0.992 1.00 0.00 H new ATOM 0 HE ARG A 31 19.106 -15.964 -0.156 1.00 0.00 H new ATOM 0 HH11 ARG A 31 21.963 -17.515 -1.485 1.00 0.00 H new ATOM 0 HH12 ARG A 31 21.569 -19.100 -0.810 1.00 0.00 H new ATOM 0 HH21 ARG A 31 18.627 -17.994 0.718 1.00 0.00 H new ATOM 0 HH22 ARG A 31 19.698 -19.369 0.426 1.00 0.00 H new ATOM 501 N ALA A 32 22.939 -10.851 -2.964 1.00 0.00 N ATOM 502 CA ALA A 32 24.113 -10.030 -3.181 1.00 0.00 C ATOM 503 C ALA A 32 23.718 -8.559 -3.178 1.00 0.00 C ATOM 504 O ALA A 32 24.344 -7.735 -2.510 1.00 0.00 O ATOM 505 CB ALA A 32 24.777 -10.387 -4.509 1.00 0.00 C ATOM 0 H ALA A 32 22.702 -11.481 -3.731 1.00 0.00 H new ATOM 0 HA ALA A 32 24.824 -10.215 -2.376 1.00 0.00 H new ATOM 0 HB1 ALA A 32 25.657 -9.761 -4.656 1.00 0.00 H new ATOM 0 HB2 ALA A 32 25.076 -11.435 -4.496 1.00 0.00 H new ATOM 0 HB3 ALA A 32 24.073 -10.220 -5.324 1.00 0.00 H new ATOM 511 N ALA A 33 22.654 -8.244 -3.910 1.00 0.00 N ATOM 512 CA ALA A 33 22.153 -6.878 -3.967 1.00 0.00 C ATOM 513 C ALA A 33 21.646 -6.470 -2.597 1.00 0.00 C ATOM 514 O ALA A 33 21.650 -5.293 -2.239 1.00 0.00 O ATOM 515 CB ALA A 33 20.996 -6.787 -4.969 1.00 0.00 C ATOM 0 H ALA A 33 22.125 -8.914 -4.469 1.00 0.00 H new ATOM 0 HA ALA A 33 22.961 -6.217 -4.280 1.00 0.00 H new ATOM 0 HB1 ALA A 33 20.627 -5.762 -5.006 1.00 0.00 H new ATOM 0 HB2 ALA A 33 21.347 -7.082 -5.958 1.00 0.00 H new ATOM 0 HB3 ALA A 33 20.191 -7.452 -4.656 1.00 0.00 H new ATOM 521 N GLY A 34 21.178 -7.462 -1.854 1.00 0.00 N ATOM 522 CA GLY A 34 20.628 -7.209 -0.540 1.00 0.00 C ATOM 523 C GLY A 34 21.630 -6.465 0.334 1.00 0.00 C ATOM 524 O GLY A 34 21.283 -5.501 1.016 1.00 0.00 O ATOM 0 H GLY A 34 21.170 -8.441 -2.140 1.00 0.00 H new ATOM 0 HA2 GLY A 34 19.713 -6.623 -0.631 1.00 0.00 H new ATOM 0 HA3 GLY A 34 20.357 -8.153 -0.067 1.00 0.00 H new ATOM 528 N ARG A 35 22.876 -6.922 0.304 1.00 0.00 N ATOM 529 CA ARG A 35 23.931 -6.295 1.095 1.00 0.00 C ATOM 530 C ARG A 35 24.207 -4.885 0.598 1.00 0.00 C ATOM 531 O ARG A 35 24.377 -3.959 1.388 1.00 0.00 O ATOM 532 CB ARG A 35 25.211 -7.131 1.012 1.00 0.00 C ATOM 533 CG ARG A 35 24.855 -8.621 1.058 1.00 0.00 C ATOM 534 CD ARG A 35 23.916 -8.903 2.237 1.00 0.00 C ATOM 535 NE ARG A 35 23.989 -10.312 2.620 1.00 0.00 N ATOM 536 CZ ARG A 35 23.140 -11.217 2.131 1.00 0.00 C ATOM 537 NH1 ARG A 35 22.218 -10.863 1.276 1.00 0.00 N ATOM 538 NH2 ARG A 35 23.231 -12.463 2.505 1.00 0.00 N ATOM 0 H ARG A 35 23.181 -7.719 -0.255 1.00 0.00 H new ATOM 0 HA ARG A 35 23.600 -6.241 2.132 1.00 0.00 H new ATOM 0 HB2 ARG A 35 25.747 -6.903 0.091 1.00 0.00 H new ATOM 0 HB3 ARG A 35 25.876 -6.880 1.838 1.00 0.00 H new ATOM 0 HG2 ARG A 35 24.378 -8.918 0.124 1.00 0.00 H new ATOM 0 HG3 ARG A 35 25.763 -9.217 1.155 1.00 0.00 H new ATOM 0 HD2 ARG A 35 24.188 -8.274 3.085 1.00 0.00 H new ATOM 0 HD3 ARG A 35 22.892 -8.646 1.965 1.00 0.00 H new ATOM 0 HE ARG A 35 24.708 -10.611 3.279 1.00 0.00 H new ATOM 0 HH11 ARG A 35 22.145 -9.890 0.979 1.00 0.00 H new ATOM 0 HH12 ARG A 35 21.572 -11.560 0.905 1.00 0.00 H new ATOM 0 HH21 ARG A 35 23.951 -12.744 3.171 1.00 0.00 H new ATOM 0 HH22 ARG A 35 22.582 -13.156 2.132 1.00 0.00 H new ATOM 552 N THR A 36 24.245 -4.740 -0.716 1.00 0.00 N ATOM 553 CA THR A 36 24.497 -3.450 -1.336 1.00 0.00 C ATOM 554 C THR A 36 23.372 -2.479 -0.997 1.00 0.00 C ATOM 555 O THR A 36 23.610 -1.318 -0.689 1.00 0.00 O ATOM 556 CB THR A 36 24.606 -3.641 -2.857 1.00 0.00 C ATOM 557 OG1 THR A 36 25.886 -4.173 -3.170 1.00 0.00 O ATOM 558 CG2 THR A 36 24.407 -2.310 -3.588 1.00 0.00 C ATOM 0 H THR A 36 24.104 -5.504 -1.377 1.00 0.00 H new ATOM 0 HA THR A 36 25.431 -3.034 -0.958 1.00 0.00 H new ATOM 0 HB THR A 36 23.827 -4.330 -3.182 1.00 0.00 H new ATOM 0 HG1 THR A 36 25.960 -4.298 -4.139 1.00 0.00 H new ATOM 0 HG21 THR A 36 24.488 -2.470 -4.663 1.00 0.00 H new ATOM 0 HG22 THR A 36 23.420 -1.910 -3.354 1.00 0.00 H new ATOM 0 HG23 THR A 36 25.171 -1.601 -3.268 1.00 0.00 H new ATOM 566 N LEU A 37 22.152 -2.958 -1.076 1.00 0.00 N ATOM 567 CA LEU A 37 21.007 -2.122 -0.783 1.00 0.00 C ATOM 568 C LEU A 37 20.931 -1.778 0.697 1.00 0.00 C ATOM 569 O LEU A 37 20.528 -0.678 1.076 1.00 0.00 O ATOM 570 CB LEU A 37 19.742 -2.829 -1.211 1.00 0.00 C ATOM 571 CG LEU A 37 19.698 -2.906 -2.750 1.00 0.00 C ATOM 572 CD1 LEU A 37 18.845 -4.097 -3.192 1.00 0.00 C ATOM 573 CD2 LEU A 37 19.083 -1.621 -3.330 1.00 0.00 C ATOM 0 H LEU A 37 21.926 -3.917 -1.339 1.00 0.00 H new ATOM 0 HA LEU A 37 21.116 -1.190 -1.337 1.00 0.00 H new ATOM 0 HB2 LEU A 37 19.710 -3.831 -0.784 1.00 0.00 H new ATOM 0 HB3 LEU A 37 18.869 -2.295 -0.837 1.00 0.00 H new ATOM 0 HG LEU A 37 20.718 -3.024 -3.115 1.00 0.00 H new ATOM 0 HD11 LEU A 37 18.820 -4.143 -4.281 1.00 0.00 H new ATOM 0 HD12 LEU A 37 19.276 -5.018 -2.800 1.00 0.00 H new ATOM 0 HD13 LEU A 37 17.831 -3.980 -2.811 1.00 0.00 H new ATOM 0 HD21 LEU A 37 19.058 -1.688 -4.418 1.00 0.00 H new ATOM 0 HD22 LEU A 37 18.068 -1.500 -2.950 1.00 0.00 H new ATOM 0 HD23 LEU A 37 19.686 -0.763 -3.034 1.00 0.00 H new ATOM 585 N LEU A 38 21.306 -2.738 1.521 1.00 0.00 N ATOM 586 CA LEU A 38 21.270 -2.563 2.964 1.00 0.00 C ATOM 587 C LEU A 38 22.116 -1.374 3.373 1.00 0.00 C ATOM 588 O LEU A 38 21.735 -0.608 4.245 1.00 0.00 O ATOM 589 CB LEU A 38 21.823 -3.828 3.630 1.00 0.00 C ATOM 590 CG LEU A 38 21.906 -3.663 5.155 1.00 0.00 C ATOM 591 CD1 LEU A 38 20.506 -3.699 5.765 1.00 0.00 C ATOM 592 CD2 LEU A 38 22.752 -4.793 5.731 1.00 0.00 C ATOM 0 H LEU A 38 21.641 -3.652 1.216 1.00 0.00 H new ATOM 0 HA LEU A 38 20.241 -2.387 3.278 1.00 0.00 H new ATOM 0 HB2 LEU A 38 21.185 -4.678 3.388 1.00 0.00 H new ATOM 0 HB3 LEU A 38 22.813 -4.049 3.231 1.00 0.00 H new ATOM 0 HG LEU A 38 22.364 -2.703 5.392 1.00 0.00 H new ATOM 0 HD11 LEU A 38 20.577 -3.581 6.846 1.00 0.00 H new ATOM 0 HD12 LEU A 38 19.907 -2.888 5.350 1.00 0.00 H new ATOM 0 HD13 LEU A 38 20.033 -4.654 5.534 1.00 0.00 H new ATOM 0 HD21 LEU A 38 22.816 -4.684 6.814 1.00 0.00 H new ATOM 0 HD22 LEU A 38 22.292 -5.751 5.490 1.00 0.00 H new ATOM 0 HD23 LEU A 38 23.753 -4.753 5.302 1.00 0.00 H new ATOM 604 N GLU A 39 23.272 -1.234 2.769 1.00 0.00 N ATOM 605 CA GLU A 39 24.144 -0.126 3.108 1.00 0.00 C ATOM 606 C GLU A 39 23.610 1.168 2.497 1.00 0.00 C ATOM 607 O GLU A 39 23.954 2.261 2.947 1.00 0.00 O ATOM 608 CB GLU A 39 25.569 -0.397 2.631 1.00 0.00 C ATOM 609 CG GLU A 39 25.534 -0.787 1.175 1.00 0.00 C ATOM 610 CD GLU A 39 26.951 -0.845 0.613 1.00 0.00 C ATOM 611 OE1 GLU A 39 27.775 -0.067 1.066 1.00 0.00 O ATOM 612 OE2 GLU A 39 27.189 -1.656 -0.264 1.00 0.00 O ATOM 0 H GLU A 39 23.631 -1.862 2.050 1.00 0.00 H new ATOM 0 HA GLU A 39 24.164 -0.018 4.192 1.00 0.00 H new ATOM 0 HB2 GLU A 39 26.187 0.490 2.768 1.00 0.00 H new ATOM 0 HB3 GLU A 39 26.019 -1.194 3.223 1.00 0.00 H new ATOM 0 HG2 GLU A 39 25.050 -1.757 1.062 1.00 0.00 H new ATOM 0 HG3 GLU A 39 24.940 -0.067 0.612 1.00 0.00 H new ATOM 619 N PHE A 40 22.781 1.041 1.454 1.00 0.00 N ATOM 620 CA PHE A 40 22.235 2.218 0.780 1.00 0.00 C ATOM 621 C PHE A 40 21.342 3.040 1.704 1.00 0.00 C ATOM 622 O PHE A 40 21.471 4.262 1.784 1.00 0.00 O ATOM 623 CB PHE A 40 21.433 1.754 -0.453 1.00 0.00 C ATOM 624 CG PHE A 40 21.879 2.484 -1.700 1.00 0.00 C ATOM 625 CD1 PHE A 40 21.991 3.876 -1.686 1.00 0.00 C ATOM 626 CD2 PHE A 40 22.186 1.764 -2.863 1.00 0.00 C ATOM 627 CE1 PHE A 40 22.410 4.555 -2.834 1.00 0.00 C ATOM 628 CE2 PHE A 40 22.609 2.441 -4.012 1.00 0.00 C ATOM 629 CZ PHE A 40 22.720 3.838 -3.999 1.00 0.00 C ATOM 0 H PHE A 40 22.479 0.148 1.065 1.00 0.00 H new ATOM 0 HA PHE A 40 23.063 2.859 0.478 1.00 0.00 H new ATOM 0 HB2 PHE A 40 21.561 0.680 -0.591 1.00 0.00 H new ATOM 0 HB3 PHE A 40 20.370 1.929 -0.286 1.00 0.00 H new ATOM 0 HD1 PHE A 40 21.754 4.428 -0.788 1.00 0.00 H new ATOM 0 HD2 PHE A 40 22.096 0.688 -2.872 1.00 0.00 H new ATOM 0 HE1 PHE A 40 22.495 5.632 -2.824 1.00 0.00 H new ATOM 0 HE2 PHE A 40 22.850 1.888 -4.908 1.00 0.00 H new ATOM 0 HZ PHE A 40 23.044 4.362 -4.886 1.00 0.00 H new ATOM 639 N LYS A 41 20.429 2.364 2.381 1.00 0.00 N ATOM 640 CA LYS A 41 19.509 3.040 3.278 1.00 0.00 C ATOM 641 C LYS A 41 20.261 3.663 4.443 1.00 0.00 C ATOM 642 O LYS A 41 19.894 4.727 4.941 1.00 0.00 O ATOM 643 CB LYS A 41 18.466 2.053 3.787 1.00 0.00 C ATOM 644 CG LYS A 41 19.153 0.885 4.518 1.00 0.00 C ATOM 645 CD LYS A 41 18.813 0.930 6.017 1.00 0.00 C ATOM 646 CE LYS A 41 19.427 -0.278 6.725 1.00 0.00 C ATOM 647 NZ LYS A 41 18.459 -1.410 6.696 1.00 0.00 N ATOM 0 H LYS A 41 20.306 1.353 2.327 1.00 0.00 H new ATOM 0 HA LYS A 41 19.006 3.837 2.731 1.00 0.00 H new ATOM 0 HB2 LYS A 41 17.775 2.558 4.462 1.00 0.00 H new ATOM 0 HB3 LYS A 41 17.876 1.673 2.953 1.00 0.00 H new ATOM 0 HG2 LYS A 41 18.828 -0.064 4.091 1.00 0.00 H new ATOM 0 HG3 LYS A 41 20.233 0.943 4.380 1.00 0.00 H new ATOM 0 HD2 LYS A 41 19.192 1.852 6.457 1.00 0.00 H new ATOM 0 HD3 LYS A 41 17.732 0.932 6.154 1.00 0.00 H new ATOM 0 HE2 LYS A 41 20.357 -0.567 6.235 1.00 0.00 H new ATOM 0 HE3 LYS A 41 19.675 -0.023 7.755 1.00 0.00 H new ATOM 0 HZ1 LYS A 41 18.830 -2.199 7.263 1.00 0.00 H new ATOM 0 HZ2 LYS A 41 17.548 -1.098 7.090 1.00 0.00 H new ATOM 0 HZ3 LYS A 41 18.322 -1.724 5.714 1.00 0.00 H new ATOM 661 N SER A 42 21.318 2.989 4.867 1.00 0.00 N ATOM 662 CA SER A 42 22.128 3.476 5.970 1.00 0.00 C ATOM 663 C SER A 42 22.803 4.785 5.579 1.00 0.00 C ATOM 664 O SER A 42 22.894 5.711 6.382 1.00 0.00 O ATOM 665 CB SER A 42 23.185 2.441 6.330 1.00 0.00 C ATOM 666 OG SER A 42 22.565 1.331 6.964 1.00 0.00 O ATOM 0 H SER A 42 21.634 2.106 4.465 1.00 0.00 H new ATOM 0 HA SER A 42 21.486 3.649 6.834 1.00 0.00 H new ATOM 0 HB2 SER A 42 23.710 2.114 5.432 1.00 0.00 H new ATOM 0 HB3 SER A 42 23.930 2.882 6.992 1.00 0.00 H new ATOM 0 HG SER A 42 23.245 0.664 7.194 1.00 0.00 H new ATOM 672 N ALA A 43 23.262 4.858 4.332 1.00 0.00 N ATOM 673 CA ALA A 43 23.913 6.065 3.839 1.00 0.00 C ATOM 674 C ALA A 43 22.892 7.192 3.710 1.00 0.00 C ATOM 675 O ALA A 43 23.186 8.350 4.008 1.00 0.00 O ATOM 676 CB ALA A 43 24.575 5.790 2.485 1.00 0.00 C ATOM 0 H ALA A 43 23.195 4.102 3.651 1.00 0.00 H new ATOM 0 HA ALA A 43 24.683 6.368 4.549 1.00 0.00 H new ATOM 0 HB1 ALA A 43 25.059 6.698 2.125 1.00 0.00 H new ATOM 0 HB2 ALA A 43 25.320 5.002 2.598 1.00 0.00 H new ATOM 0 HB3 ALA A 43 23.818 5.473 1.767 1.00 0.00 H new ATOM 682 N THR A 44 21.688 6.834 3.281 1.00 0.00 N ATOM 683 CA THR A 44 20.608 7.794 3.123 1.00 0.00 C ATOM 684 C THR A 44 20.237 8.421 4.461 1.00 0.00 C ATOM 685 O THR A 44 20.001 9.624 4.553 1.00 0.00 O ATOM 686 CB THR A 44 19.392 7.072 2.523 1.00 0.00 C ATOM 687 OG1 THR A 44 19.539 6.981 1.112 1.00 0.00 O ATOM 688 CG2 THR A 44 18.101 7.804 2.881 1.00 0.00 C ATOM 0 H THR A 44 21.436 5.877 3.035 1.00 0.00 H new ATOM 0 HA THR A 44 20.933 8.595 2.459 1.00 0.00 H new ATOM 0 HB THR A 44 19.336 6.067 2.940 1.00 0.00 H new ATOM 0 HG1 THR A 44 18.763 6.519 0.731 1.00 0.00 H new ATOM 0 HG21 THR A 44 17.251 7.277 2.447 1.00 0.00 H new ATOM 0 HG22 THR A 44 17.991 7.839 3.965 1.00 0.00 H new ATOM 0 HG23 THR A 44 18.138 8.820 2.487 1.00 0.00 H new ATOM 696 N LYS A 45 20.172 7.592 5.485 1.00 0.00 N ATOM 697 CA LYS A 45 19.811 8.068 6.804 1.00 0.00 C ATOM 698 C LYS A 45 20.711 9.220 7.204 1.00 0.00 C ATOM 699 O LYS A 45 20.319 10.106 7.961 1.00 0.00 O ATOM 700 CB LYS A 45 19.948 6.941 7.819 1.00 0.00 C ATOM 701 CG LYS A 45 19.490 7.426 9.227 1.00 0.00 C ATOM 702 CD LYS A 45 20.611 7.236 10.250 1.00 0.00 C ATOM 703 CE LYS A 45 20.756 5.752 10.585 1.00 0.00 C ATOM 704 NZ LYS A 45 21.755 5.587 11.676 1.00 0.00 N ATOM 0 H LYS A 45 20.363 6.592 5.429 1.00 0.00 H new ATOM 0 HA LYS A 45 18.776 8.410 6.782 1.00 0.00 H new ATOM 0 HB2 LYS A 45 19.347 6.086 7.508 1.00 0.00 H new ATOM 0 HB3 LYS A 45 20.984 6.604 7.862 1.00 0.00 H new ATOM 0 HG2 LYS A 45 19.206 8.477 9.181 1.00 0.00 H new ATOM 0 HG3 LYS A 45 18.606 6.870 9.540 1.00 0.00 H new ATOM 0 HD2 LYS A 45 21.549 7.622 9.852 1.00 0.00 H new ATOM 0 HD3 LYS A 45 20.391 7.803 11.154 1.00 0.00 H new ATOM 0 HE2 LYS A 45 19.794 5.342 10.892 1.00 0.00 H new ATOM 0 HE3 LYS A 45 21.071 5.197 9.701 1.00 0.00 H new ATOM 0 HZ1 LYS A 45 21.855 4.578 11.905 1.00 0.00 H new ATOM 0 HZ2 LYS A 45 22.673 5.964 11.366 1.00 0.00 H new ATOM 0 HZ3 LYS A 45 21.436 6.104 12.520 1.00 0.00 H new ATOM 718 N SER A 46 21.928 9.195 6.699 1.00 0.00 N ATOM 719 CA SER A 46 22.884 10.233 7.020 1.00 0.00 C ATOM 720 C SER A 46 22.569 11.523 6.259 1.00 0.00 C ATOM 721 O SER A 46 22.801 12.622 6.763 1.00 0.00 O ATOM 722 CB SER A 46 24.289 9.744 6.669 1.00 0.00 C ATOM 723 OG SER A 46 25.243 10.446 7.455 1.00 0.00 O ATOM 0 H SER A 46 22.276 8.472 6.069 1.00 0.00 H new ATOM 0 HA SER A 46 22.825 10.451 8.086 1.00 0.00 H new ATOM 0 HB2 SER A 46 24.369 8.672 6.851 1.00 0.00 H new ATOM 0 HB3 SER A 46 24.487 9.903 5.609 1.00 0.00 H new ATOM 0 HG SER A 46 26.144 10.133 7.232 1.00 0.00 H new