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+ -176:sc= -0.999 (180deg=-1.1) 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+ -169:sc= 0 (180deg=-0.055) USER MOD Single : A 46 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 124 N GLY A 9 -1.057 -18.422 -12.381 1.00 0.00 N ATOM 125 CA GLY A 9 -0.578 -18.108 -13.721 1.00 0.00 C ATOM 126 C GLY A 9 0.842 -17.574 -13.641 1.00 0.00 C ATOM 127 O GLY A 9 1.633 -17.736 -14.569 1.00 0.00 O ATOM 0 HA2 GLY A 9 -0.607 -19.000 -14.347 1.00 0.00 H new ATOM 0 HA3 GLY A 9 -1.230 -17.369 -14.188 1.00 0.00 H new ATOM 131 N LEU A 10 1.154 -16.938 -12.515 1.00 0.00 N ATOM 132 CA LEU A 10 2.473 -16.379 -12.299 1.00 0.00 C ATOM 133 C LEU A 10 3.537 -17.472 -12.267 1.00 0.00 C ATOM 134 O LEU A 10 4.638 -17.290 -12.781 1.00 0.00 O ATOM 135 CB LEU A 10 2.483 -15.608 -10.985 1.00 0.00 C ATOM 136 CG LEU A 10 3.854 -14.903 -10.786 1.00 0.00 C ATOM 137 CD1 LEU A 10 3.657 -13.525 -10.142 1.00 0.00 C ATOM 138 CD2 LEU A 10 4.756 -15.745 -9.875 1.00 0.00 C ATOM 0 H LEU A 10 0.505 -16.800 -11.740 1.00 0.00 H new ATOM 0 HA LEU A 10 2.705 -15.708 -13.126 1.00 0.00 H new ATOM 0 HB2 LEU A 10 1.682 -14.869 -10.983 1.00 0.00 H new ATOM 0 HB3 LEU A 10 2.292 -16.288 -10.155 1.00 0.00 H new ATOM 0 HG LEU A 10 4.320 -14.788 -11.764 1.00 0.00 H new ATOM 0 HD11 LEU A 10 4.626 -13.044 -10.009 1.00 0.00 H new ATOM 0 HD12 LEU A 10 3.031 -12.908 -10.787 1.00 0.00 H new ATOM 0 HD13 LEU A 10 3.174 -13.642 -9.172 1.00 0.00 H new ATOM 0 HD21 LEU A 10 5.713 -15.240 -9.744 1.00 0.00 H new ATOM 0 HD22 LEU A 10 4.276 -15.872 -8.904 1.00 0.00 H new ATOM 0 HD23 LEU A 10 4.921 -16.722 -10.329 1.00 0.00 H new ATOM 150 N ILE A 11 3.207 -18.595 -11.631 1.00 0.00 N ATOM 151 CA ILE A 11 4.154 -19.702 -11.503 1.00 0.00 C ATOM 152 C ILE A 11 4.561 -20.217 -12.872 1.00 0.00 C ATOM 153 O ILE A 11 5.739 -20.433 -13.114 1.00 0.00 O ATOM 154 CB ILE A 11 3.532 -20.843 -10.657 1.00 0.00 C ATOM 155 CG1 ILE A 11 3.635 -20.508 -9.161 1.00 0.00 C ATOM 156 CG2 ILE A 11 4.256 -22.173 -10.919 1.00 0.00 C ATOM 157 CD1 ILE A 11 3.126 -19.090 -8.904 1.00 0.00 C ATOM 0 H ILE A 11 2.298 -18.762 -11.199 1.00 0.00 H new ATOM 0 HA ILE A 11 5.047 -19.338 -10.995 1.00 0.00 H new ATOM 0 HB ILE A 11 2.485 -20.942 -10.944 1.00 0.00 H new ATOM 0 HG12 ILE A 11 3.053 -21.223 -8.579 1.00 0.00 H new ATOM 0 HG13 ILE A 11 4.670 -20.597 -8.831 1.00 0.00 H new ATOM 0 HG21 ILE A 11 3.803 -22.959 -10.315 1.00 0.00 H new ATOM 0 HG22 ILE A 11 4.171 -22.432 -11.974 1.00 0.00 H new ATOM 0 HG23 ILE A 11 5.308 -22.073 -10.654 1.00 0.00 H new ATOM 0 HD11 ILE A 11 3.203 -18.863 -7.841 1.00 0.00 H new ATOM 0 HD12 ILE A 11 3.727 -18.379 -9.472 1.00 0.00 H new ATOM 0 HD13 ILE A 11 2.084 -19.015 -9.216 1.00 0.00 H new ATOM 169 N LEU A 12 3.602 -20.397 -13.760 1.00 0.00 N ATOM 170 CA LEU A 12 3.906 -20.893 -15.088 1.00 0.00 C ATOM 171 C LEU A 12 4.885 -19.957 -15.773 1.00 0.00 C ATOM 172 O LEU A 12 5.865 -20.405 -16.356 1.00 0.00 O ATOM 173 CB LEU A 12 2.613 -20.970 -15.893 1.00 0.00 C ATOM 174 CG LEU A 12 2.874 -21.576 -17.276 1.00 0.00 C ATOM 175 CD1 LEU A 12 3.342 -23.036 -17.137 1.00 0.00 C ATOM 176 CD2 LEU A 12 1.576 -21.518 -18.091 1.00 0.00 C ATOM 0 H LEU A 12 2.614 -20.209 -13.588 1.00 0.00 H new ATOM 0 HA LEU A 12 4.356 -21.883 -15.019 1.00 0.00 H new ATOM 0 HB2 LEU A 12 1.880 -21.574 -15.358 1.00 0.00 H new ATOM 0 HB3 LEU A 12 2.186 -19.973 -16.002 1.00 0.00 H new ATOM 0 HG LEU A 12 3.656 -21.011 -17.783 1.00 0.00 H new ATOM 0 HD11 LEU A 12 3.524 -23.455 -18.126 1.00 0.00 H new ATOM 0 HD12 LEU A 12 4.262 -23.069 -16.554 1.00 0.00 H new ATOM 0 HD13 LEU A 12 2.571 -23.619 -16.632 1.00 0.00 H new ATOM 0 HD21 LEU A 12 1.747 -21.946 -19.079 1.00 0.00 H new ATOM 0 HD22 LEU A 12 0.799 -22.086 -17.579 1.00 0.00 H new ATOM 0 HD23 LEU A 12 1.258 -20.481 -18.196 1.00 0.00 H new ATOM 188 N ILE A 13 4.633 -18.659 -15.666 1.00 0.00 N ATOM 189 CA ILE A 13 5.522 -17.660 -16.251 1.00 0.00 C ATOM 190 C ILE A 13 6.865 -17.674 -15.546 1.00 0.00 C ATOM 191 O ILE A 13 7.914 -17.540 -16.176 1.00 0.00 O ATOM 192 CB ILE A 13 4.892 -16.257 -16.140 1.00 0.00 C ATOM 193 CG1 ILE A 13 3.843 -16.082 -17.245 1.00 0.00 C ATOM 194 CG2 ILE A 13 5.977 -15.173 -16.270 1.00 0.00 C ATOM 195 CD1 ILE A 13 3.034 -14.809 -16.994 1.00 0.00 C ATOM 0 H ILE A 13 3.823 -18.273 -15.181 1.00 0.00 H new ATOM 0 HA ILE A 13 5.670 -17.903 -17.303 1.00 0.00 H new ATOM 0 HB ILE A 13 4.415 -16.155 -15.165 1.00 0.00 H new ATOM 0 HG12 ILE A 13 4.332 -16.027 -18.218 1.00 0.00 H new ATOM 0 HG13 ILE A 13 3.180 -16.947 -17.270 1.00 0.00 H new ATOM 0 HG21 ILE A 13 5.518 -14.188 -16.190 1.00 0.00 H new ATOM 0 HG22 ILE A 13 6.712 -15.297 -15.475 1.00 0.00 H new ATOM 0 HG23 ILE A 13 6.470 -15.266 -17.238 1.00 0.00 H new ATOM 0 HD11 ILE A 13 2.290 -14.689 -17.782 1.00 0.00 H new ATOM 0 HD12 ILE A 13 2.532 -14.881 -16.029 1.00 0.00 H new ATOM 0 HD13 ILE A 13 3.702 -13.948 -16.992 1.00 0.00 H new ATOM 207 N PHE A 14 6.818 -17.788 -14.236 1.00 0.00 N ATOM 208 CA PHE A 14 8.026 -17.759 -13.450 1.00 0.00 C ATOM 209 C PHE A 14 8.975 -18.858 -13.909 1.00 0.00 C ATOM 210 O PHE A 14 10.179 -18.643 -14.033 1.00 0.00 O ATOM 211 CB PHE A 14 7.670 -17.931 -11.974 1.00 0.00 C ATOM 212 CG PHE A 14 8.742 -17.321 -11.096 1.00 0.00 C ATOM 213 CD1 PHE A 14 8.991 -15.943 -11.158 1.00 0.00 C ATOM 214 CD2 PHE A 14 9.486 -18.126 -10.228 1.00 0.00 C ATOM 215 CE1 PHE A 14 9.985 -15.374 -10.355 1.00 0.00 C ATOM 216 CE2 PHE A 14 10.478 -17.556 -9.423 1.00 0.00 C ATOM 217 CZ PHE A 14 10.730 -16.180 -9.488 1.00 0.00 C ATOM 0 H PHE A 14 5.959 -17.901 -13.698 1.00 0.00 H new ATOM 0 HA PHE A 14 8.528 -16.801 -13.584 1.00 0.00 H new ATOM 0 HB2 PHE A 14 6.710 -17.458 -11.768 1.00 0.00 H new ATOM 0 HB3 PHE A 14 7.560 -18.990 -11.741 1.00 0.00 H new ATOM 0 HD1 PHE A 14 8.415 -15.320 -11.826 1.00 0.00 H new ATOM 0 HD2 PHE A 14 9.295 -19.188 -10.179 1.00 0.00 H new ATOM 0 HE1 PHE A 14 10.177 -14.312 -10.404 1.00 0.00 H new ATOM 0 HE2 PHE A 14 11.050 -18.178 -8.751 1.00 0.00 H new ATOM 0 HZ PHE A 14 11.499 -15.742 -8.869 1.00 0.00 H new ATOM 227 N VAL A 15 8.414 -20.028 -14.168 1.00 0.00 N ATOM 228 CA VAL A 15 9.200 -21.167 -14.621 1.00 0.00 C ATOM 229 C VAL A 15 9.959 -20.806 -15.889 1.00 0.00 C ATOM 230 O VAL A 15 11.131 -21.149 -16.042 1.00 0.00 O ATOM 231 CB VAL A 15 8.273 -22.351 -14.900 1.00 0.00 C ATOM 232 CG1 VAL A 15 9.128 -23.606 -15.132 1.00 0.00 C ATOM 233 CG2 VAL A 15 7.311 -22.562 -13.702 1.00 0.00 C ATOM 0 H VAL A 15 7.416 -20.215 -14.072 1.00 0.00 H new ATOM 0 HA VAL A 15 9.914 -21.438 -13.843 1.00 0.00 H new ATOM 0 HB VAL A 15 7.673 -22.153 -15.789 1.00 0.00 H new ATOM 0 HG11 VAL A 15 8.478 -24.457 -15.332 1.00 0.00 H new ATOM 0 HG12 VAL A 15 9.787 -23.445 -15.985 1.00 0.00 H new ATOM 0 HG13 VAL A 15 9.727 -23.808 -14.244 1.00 0.00 H new ATOM 0 HG21 VAL A 15 6.654 -23.407 -13.908 1.00 0.00 H new ATOM 0 HG22 VAL A 15 7.891 -22.764 -12.801 1.00 0.00 H new ATOM 0 HG23 VAL A 15 6.712 -21.664 -13.554 1.00 0.00 H new ATOM 243 N ILE A 16 9.284 -20.110 -16.790 1.00 0.00 N ATOM 244 CA ILE A 16 9.911 -19.699 -18.048 1.00 0.00 C ATOM 245 C ILE A 16 11.204 -18.958 -17.761 1.00 0.00 C ATOM 246 O ILE A 16 12.160 -19.040 -18.523 1.00 0.00 O ATOM 247 CB ILE A 16 8.978 -18.793 -18.842 1.00 0.00 C ATOM 248 CG1 ILE A 16 7.605 -19.452 -18.939 1.00 0.00 C ATOM 249 CG2 ILE A 16 9.545 -18.559 -20.243 1.00 0.00 C ATOM 250 CD1 ILE A 16 7.716 -20.867 -19.523 1.00 0.00 C ATOM 0 H ILE A 16 8.313 -19.818 -16.681 1.00 0.00 H new ATOM 0 HA ILE A 16 10.121 -20.593 -18.635 1.00 0.00 H new ATOM 0 HB ILE A 16 8.886 -17.831 -18.337 1.00 0.00 H new ATOM 0 HG12 ILE A 16 7.148 -19.497 -17.950 1.00 0.00 H new ATOM 0 HG13 ILE A 16 6.950 -18.846 -19.565 1.00 0.00 H new ATOM 0 HG21 ILE A 16 8.872 -17.910 -20.804 1.00 0.00 H new ATOM 0 HG22 ILE A 16 10.524 -18.086 -20.165 1.00 0.00 H new ATOM 0 HG23 ILE A 16 9.644 -19.514 -20.760 1.00 0.00 H new ATOM 0 HD11 ILE A 16 6.724 -21.315 -19.582 1.00 0.00 H new ATOM 0 HD12 ILE A 16 8.151 -20.816 -20.521 1.00 0.00 H new ATOM 0 HD13 ILE A 16 8.352 -21.477 -18.881 1.00 0.00 H new ATOM 262 N ALA A 17 11.218 -18.237 -16.655 1.00 0.00 N ATOM 263 CA ALA A 17 12.405 -17.488 -16.248 1.00 0.00 C ATOM 264 C ALA A 17 13.447 -18.438 -15.645 1.00 0.00 C ATOM 265 O ALA A 17 14.641 -18.259 -15.818 1.00 0.00 O ATOM 266 CB ALA A 17 12.003 -16.403 -15.231 1.00 0.00 C ATOM 0 H ALA A 17 10.425 -18.151 -16.020 1.00 0.00 H new ATOM 0 HA ALA A 17 12.848 -17.007 -17.120 1.00 0.00 H new ATOM 0 HB1 ALA A 17 12.888 -15.844 -14.927 1.00 0.00 H new ATOM 0 HB2 ALA A 17 11.284 -15.724 -15.689 1.00 0.00 H new ATOM 0 HB3 ALA A 17 11.552 -16.873 -14.357 1.00 0.00 H new ATOM 272 N LEU A 18 12.976 -19.436 -14.920 1.00 0.00 N ATOM 273 CA LEU A 18 13.857 -20.393 -14.272 1.00 0.00 C ATOM 274 C LEU A 18 14.653 -21.199 -15.277 1.00 0.00 C ATOM 275 O LEU A 18 15.839 -21.457 -15.073 1.00 0.00 O ATOM 276 CB LEU A 18 13.012 -21.331 -13.412 1.00 0.00 C ATOM 277 CG LEU A 18 12.257 -20.573 -12.298 1.00 0.00 C ATOM 278 CD1 LEU A 18 11.894 -21.549 -11.194 1.00 0.00 C ATOM 279 CD2 LEU A 18 13.102 -19.462 -11.697 1.00 0.00 C ATOM 0 H LEU A 18 11.982 -19.606 -14.764 1.00 0.00 H new ATOM 0 HA LEU A 18 14.570 -19.844 -13.657 1.00 0.00 H new ATOM 0 HB2 LEU A 18 12.295 -21.855 -14.044 1.00 0.00 H new ATOM 0 HB3 LEU A 18 13.654 -22.089 -12.963 1.00 0.00 H new ATOM 0 HG LEU A 18 11.367 -20.128 -12.742 1.00 0.00 H new ATOM 0 HD11 LEU A 18 11.360 -21.022 -10.403 1.00 0.00 H new ATOM 0 HD12 LEU A 18 11.258 -22.336 -11.599 1.00 0.00 H new ATOM 0 HD13 LEU A 18 12.803 -21.991 -10.786 1.00 0.00 H new ATOM 0 HD21 LEU A 18 12.534 -18.954 -10.918 1.00 0.00 H new ATOM 0 HD22 LEU A 18 14.009 -19.887 -11.267 1.00 0.00 H new ATOM 0 HD23 LEU A 18 13.370 -18.747 -12.475 1.00 0.00 H new ATOM 291 N ILE A 19 14.012 -21.601 -16.351 1.00 0.00 N ATOM 292 CA ILE A 19 14.704 -22.380 -17.356 1.00 0.00 C ATOM 293 C ILE A 19 15.882 -21.589 -17.922 1.00 0.00 C ATOM 294 O ILE A 19 16.965 -22.137 -18.128 1.00 0.00 O ATOM 295 CB ILE A 19 13.729 -22.793 -18.459 1.00 0.00 C ATOM 296 CG1 ILE A 19 14.485 -23.369 -19.656 1.00 0.00 C ATOM 297 CG2 ILE A 19 12.911 -21.588 -18.901 1.00 0.00 C ATOM 298 CD1 ILE A 19 13.481 -24.019 -20.605 1.00 0.00 C ATOM 0 H ILE A 19 13.031 -21.407 -16.551 1.00 0.00 H new ATOM 0 HA ILE A 19 15.101 -23.286 -16.898 1.00 0.00 H new ATOM 0 HB ILE A 19 13.063 -23.560 -18.065 1.00 0.00 H new ATOM 0 HG12 ILE A 19 15.035 -22.581 -20.170 1.00 0.00 H new ATOM 0 HG13 ILE A 19 15.218 -24.103 -19.322 1.00 0.00 H new ATOM 0 HG21 ILE A 19 12.218 -21.887 -19.687 1.00 0.00 H new ATOM 0 HG22 ILE A 19 12.350 -21.198 -18.052 1.00 0.00 H new ATOM 0 HG23 ILE A 19 13.579 -20.815 -19.281 1.00 0.00 H new ATOM 0 HD11 ILE A 19 14.008 -24.434 -21.464 1.00 0.00 H new ATOM 0 HD12 ILE A 19 12.952 -24.817 -20.084 1.00 0.00 H new ATOM 0 HD13 ILE A 19 12.765 -23.271 -20.946 1.00 0.00 H new ATOM 310 N ILE A 20 15.669 -20.301 -18.159 1.00 0.00 N ATOM 311 CA ILE A 20 16.727 -19.443 -18.685 1.00 0.00 C ATOM 312 C ILE A 20 17.637 -18.952 -17.558 1.00 0.00 C ATOM 313 O ILE A 20 18.851 -18.847 -17.739 1.00 0.00 O ATOM 314 CB ILE A 20 16.121 -18.255 -19.444 1.00 0.00 C ATOM 315 CG1 ILE A 20 17.243 -17.277 -19.901 1.00 0.00 C ATOM 316 CG2 ILE A 20 15.094 -17.557 -18.559 1.00 0.00 C ATOM 317 CD1 ILE A 20 17.338 -16.060 -18.972 1.00 0.00 C ATOM 0 H ILE A 20 14.780 -19.828 -17.997 1.00 0.00 H new ATOM 0 HA ILE A 20 17.331 -20.028 -19.379 1.00 0.00 H new ATOM 0 HB ILE A 20 15.614 -18.612 -20.340 1.00 0.00 H new ATOM 0 HG12 ILE A 20 18.199 -17.800 -19.917 1.00 0.00 H new ATOM 0 HG13 ILE A 20 17.045 -16.944 -20.920 1.00 0.00 H new ATOM 0 HG21 ILE A 20 14.663 -16.713 -19.098 1.00 0.00 H new ATOM 0 HG22 ILE A 20 14.304 -18.260 -18.294 1.00 0.00 H new ATOM 0 HG23 ILE A 20 15.580 -17.198 -17.651 1.00 0.00 H new ATOM 0 HD11 ILE A 20 18.131 -15.398 -19.320 1.00 0.00 H new ATOM 0 HD12 ILE A 20 16.389 -15.524 -18.977 1.00 0.00 H new ATOM 0 HD13 ILE A 20 17.562 -16.393 -17.958 1.00 0.00 H new ATOM 329 N PHE A 21 17.053 -18.650 -16.391 1.00 0.00 N ATOM 330 CA PHE A 21 17.838 -18.171 -15.251 1.00 0.00 C ATOM 331 C PHE A 21 18.202 -19.321 -14.314 1.00 0.00 C ATOM 332 O PHE A 21 19.356 -19.747 -14.277 1.00 0.00 O ATOM 333 CB PHE A 21 17.073 -17.091 -14.480 1.00 0.00 C ATOM 334 CG PHE A 21 16.927 -15.863 -15.355 1.00 0.00 C ATOM 335 CD1 PHE A 21 18.066 -15.153 -15.769 1.00 0.00 C ATOM 336 CD2 PHE A 21 15.658 -15.441 -15.770 1.00 0.00 C ATOM 337 CE1 PHE A 21 17.930 -14.030 -16.593 1.00 0.00 C ATOM 338 CE2 PHE A 21 15.525 -14.320 -16.596 1.00 0.00 C ATOM 339 CZ PHE A 21 16.661 -13.615 -17.007 1.00 0.00 C ATOM 0 H PHE A 21 16.051 -18.728 -16.214 1.00 0.00 H new ATOM 0 HA PHE A 21 18.759 -17.738 -15.642 1.00 0.00 H new ATOM 0 HB2 PHE A 21 16.091 -17.463 -14.188 1.00 0.00 H new ATOM 0 HB3 PHE A 21 17.604 -16.837 -13.562 1.00 0.00 H new ATOM 0 HD1 PHE A 21 19.047 -15.474 -15.451 1.00 0.00 H new ATOM 0 HD2 PHE A 21 14.780 -15.983 -15.451 1.00 0.00 H new ATOM 0 HE1 PHE A 21 18.806 -13.484 -16.909 1.00 0.00 H new ATOM 0 HE2 PHE A 21 14.545 -13.999 -16.916 1.00 0.00 H new ATOM 0 HZ PHE A 21 16.558 -12.749 -17.645 1.00 0.00 H new ATOM 349 N GLY A 22 17.221 -19.832 -13.559 1.00 0.00 N ATOM 350 CA GLY A 22 17.468 -20.938 -12.637 1.00 0.00 C ATOM 351 C GLY A 22 17.073 -20.550 -11.209 1.00 0.00 C ATOM 352 O GLY A 22 17.283 -19.410 -10.798 1.00 0.00 O ATOM 0 H GLY A 22 16.257 -19.498 -13.571 1.00 0.00 H new ATOM 0 HA2 GLY A 22 16.901 -21.814 -12.951 1.00 0.00 H new ATOM 0 HA3 GLY A 22 18.522 -21.214 -12.666 1.00 0.00 H new ATOM 356 N PRO A 23 16.511 -21.460 -10.449 1.00 0.00 N ATOM 357 CA PRO A 23 16.093 -21.178 -9.045 1.00 0.00 C ATOM 358 C PRO A 23 17.298 -20.969 -8.130 1.00 0.00 C ATOM 359 O PRO A 23 17.173 -20.409 -7.041 1.00 0.00 O ATOM 360 CB PRO A 23 15.282 -22.419 -8.649 1.00 0.00 C ATOM 361 CG PRO A 23 15.820 -23.508 -9.511 1.00 0.00 C ATOM 362 CD PRO A 23 16.216 -22.852 -10.828 1.00 0.00 C ATOM 0 HA PRO A 23 15.515 -20.258 -8.955 1.00 0.00 H new ATOM 0 HB2 PRO A 23 15.405 -22.653 -7.591 1.00 0.00 H new ATOM 0 HB3 PRO A 23 14.216 -22.268 -8.820 1.00 0.00 H new ATOM 0 HG2 PRO A 23 16.679 -23.988 -9.041 1.00 0.00 H new ATOM 0 HG3 PRO A 23 15.071 -24.283 -9.672 1.00 0.00 H new ATOM 0 HD2 PRO A 23 17.084 -23.339 -11.273 1.00 0.00 H new ATOM 0 HD3 PRO A 23 15.410 -22.906 -11.560 1.00 0.00 H new ATOM 422 N PRO A 27 18.871 -16.655 -5.384 1.00 0.00 N ATOM 423 CA PRO A 27 19.524 -16.410 -4.058 1.00 0.00 C ATOM 424 C PRO A 27 20.814 -15.601 -4.210 1.00 0.00 C ATOM 425 O PRO A 27 21.164 -14.792 -3.350 1.00 0.00 O ATOM 426 CB PRO A 27 19.811 -17.827 -3.522 1.00 0.00 C ATOM 427 CG PRO A 27 18.940 -18.731 -4.327 1.00 0.00 C ATOM 428 CD PRO A 27 18.861 -18.086 -5.700 1.00 0.00 C ATOM 0 HA PRO A 27 18.897 -15.825 -3.385 1.00 0.00 H new ATOM 0 HB2 PRO A 27 20.863 -18.087 -3.638 1.00 0.00 H new ATOM 0 HB3 PRO A 27 19.580 -17.901 -2.459 1.00 0.00 H new ATOM 0 HG2 PRO A 27 19.362 -19.734 -4.387 1.00 0.00 H new ATOM 0 HG3 PRO A 27 17.951 -18.827 -3.879 1.00 0.00 H new ATOM 0 HD2 PRO A 27 19.705 -18.368 -6.329 1.00 0.00 H new ATOM 0 HD3 PRO A 27 17.956 -18.377 -6.233 1.00 0.00 H new ATOM 436 N GLU A 28 21.512 -15.840 -5.318 1.00 0.00 N ATOM 437 CA GLU A 28 22.763 -15.150 -5.603 1.00 0.00 C ATOM 438 C GLU A 28 22.526 -13.660 -5.811 1.00 0.00 C ATOM 439 O GLU A 28 23.315 -12.826 -5.367 1.00 0.00 O ATOM 440 CB GLU A 28 23.414 -15.770 -6.841 1.00 0.00 C ATOM 441 CG GLU A 28 24.677 -14.993 -7.185 1.00 0.00 C ATOM 442 CD GLU A 28 25.445 -15.684 -8.306 1.00 0.00 C ATOM 443 OE1 GLU A 28 24.886 -16.578 -8.919 1.00 0.00 O ATOM 444 OE2 GLU A 28 26.583 -15.308 -8.536 1.00 0.00 O ATOM 0 H GLU A 28 21.229 -16.509 -6.034 1.00 0.00 H new ATOM 0 HA GLU A 28 23.432 -15.263 -4.750 1.00 0.00 H new ATOM 0 HB2 GLU A 28 23.656 -16.816 -6.654 1.00 0.00 H new ATOM 0 HB3 GLU A 28 22.720 -15.749 -7.681 1.00 0.00 H new ATOM 0 HG2 GLU A 28 24.415 -13.979 -7.488 1.00 0.00 H new ATOM 0 HG3 GLU A 28 25.310 -14.909 -6.302 1.00 0.00 H new ATOM 451 N ILE A 29 21.443 -13.336 -6.490 1.00 0.00 N ATOM 452 CA ILE A 29 21.107 -11.944 -6.757 1.00 0.00 C ATOM 453 C ILE A 29 20.815 -11.209 -5.454 1.00 0.00 C ATOM 454 O ILE A 29 21.257 -10.077 -5.257 1.00 0.00 O ATOM 455 CB ILE A 29 19.878 -11.877 -7.661 1.00 0.00 C ATOM 456 CG1 ILE A 29 20.227 -12.441 -9.032 1.00 0.00 C ATOM 457 CG2 ILE A 29 19.427 -10.424 -7.817 1.00 0.00 C ATOM 458 CD1 ILE A 29 18.945 -12.659 -9.839 1.00 0.00 C ATOM 0 H ILE A 29 20.780 -14.013 -6.868 1.00 0.00 H new ATOM 0 HA ILE A 29 21.954 -11.469 -7.251 1.00 0.00 H new ATOM 0 HB ILE A 29 19.073 -12.461 -7.214 1.00 0.00 H new ATOM 0 HG12 ILE A 29 20.889 -11.755 -9.561 1.00 0.00 H new ATOM 0 HG13 ILE A 29 20.765 -13.383 -8.923 1.00 0.00 H new ATOM 0 HG21 ILE A 29 18.550 -10.383 -8.463 1.00 0.00 H new ATOM 0 HG22 ILE A 29 19.177 -10.014 -6.839 1.00 0.00 H new ATOM 0 HG23 ILE A 29 20.232 -9.839 -8.261 1.00 0.00 H new ATOM 0 HD11 ILE A 29 19.197 -13.063 -10.820 1.00 0.00 H new ATOM 0 HD12 ILE A 29 18.299 -13.361 -9.313 1.00 0.00 H new ATOM 0 HD13 ILE A 29 18.425 -11.709 -9.960 1.00 0.00 H new ATOM 470 N GLY A 30 20.063 -11.854 -4.570 1.00 0.00 N ATOM 471 CA GLY A 30 19.716 -11.243 -3.293 1.00 0.00 C ATOM 472 C GLY A 30 20.968 -10.931 -2.483 1.00 0.00 C ATOM 473 O GLY A 30 21.086 -9.857 -1.894 1.00 0.00 O ATOM 0 H GLY A 30 19.685 -12.791 -4.712 1.00 0.00 H new ATOM 0 HA2 GLY A 30 19.151 -10.327 -3.465 1.00 0.00 H new ATOM 0 HA3 GLY A 30 19.070 -11.914 -2.727 1.00 0.00 H new ATOM 477 N ARG A 31 21.900 -11.873 -2.459 1.00 0.00 N ATOM 478 CA ARG A 31 23.140 -11.692 -1.720 1.00 0.00 C ATOM 479 C ARG A 31 23.943 -10.548 -2.301 1.00 0.00 C ATOM 480 O ARG A 31 24.423 -9.673 -1.579 1.00 0.00 O ATOM 481 CB ARG A 31 23.968 -12.953 -1.857 1.00 0.00 C ATOM 482 CG ARG A 31 23.314 -14.093 -1.084 1.00 0.00 C ATOM 483 CD ARG A 31 23.888 -15.408 -1.566 1.00 0.00 C ATOM 484 NE ARG A 31 23.697 -16.450 -0.562 1.00 0.00 N ATOM 485 CZ ARG A 31 24.565 -16.610 0.435 1.00 0.00 C ATOM 486 NH1 ARG A 31 25.617 -15.843 0.511 1.00 0.00 N ATOM 487 NH2 ARG A 31 24.365 -17.535 1.335 1.00 0.00 N ATOM 0 H ARG A 31 21.821 -12.768 -2.942 1.00 0.00 H new ATOM 0 HA ARG A 31 22.902 -11.479 -0.678 1.00 0.00 H new ATOM 0 HB2 ARG A 31 24.063 -13.223 -2.909 1.00 0.00 H new ATOM 0 HB3 ARG A 31 24.976 -12.779 -1.481 1.00 0.00 H new ATOM 0 HG2 ARG A 31 23.492 -13.974 -0.015 1.00 0.00 H new ATOM 0 HG3 ARG A 31 22.234 -14.077 -1.231 1.00 0.00 H new ATOM 0 HD2 ARG A 31 23.406 -15.701 -2.499 1.00 0.00 H new ATOM 0 HD3 ARG A 31 24.951 -15.291 -1.779 1.00 0.00 H new ATOM 0 HE ARG A 31 22.886 -17.065 -0.625 1.00 0.00 H new ATOM 0 HH11 ARG A 31 25.774 -15.122 -0.193 1.00 0.00 H new ATOM 0 HH12 ARG A 31 26.283 -15.965 1.274 1.00 0.00 H new ATOM 0 HH21 ARG A 31 23.543 -18.136 1.275 1.00 0.00 H new ATOM 0 HH22 ARG A 31 25.031 -17.656 2.098 1.00 0.00 H new ATOM 501 N ALA A 32 24.095 -10.576 -3.613 1.00 0.00 N ATOM 502 CA ALA A 32 24.859 -9.542 -4.290 1.00 0.00 C ATOM 503 C ALA A 32 24.202 -8.189 -4.055 1.00 0.00 C ATOM 504 O ALA A 32 24.861 -7.222 -3.672 1.00 0.00 O ATOM 505 CB ALA A 32 24.927 -9.832 -5.789 1.00 0.00 C ATOM 0 H ALA A 32 23.705 -11.293 -4.225 1.00 0.00 H new ATOM 0 HA ALA A 32 25.873 -9.528 -3.890 1.00 0.00 H new ATOM 0 HB1 ALA A 32 25.502 -9.050 -6.285 1.00 0.00 H new ATOM 0 HB2 ALA A 32 25.409 -10.796 -5.952 1.00 0.00 H new ATOM 0 HB3 ALA A 32 23.918 -9.857 -6.201 1.00 0.00 H new ATOM 511 N ALA A 33 22.891 -8.141 -4.252 1.00 0.00 N ATOM 512 CA ALA A 33 22.134 -6.917 -4.025 1.00 0.00 C ATOM 513 C ALA A 33 22.169 -6.570 -2.547 1.00 0.00 C ATOM 514 O ALA A 33 22.059 -5.407 -2.160 1.00 0.00 O ATOM 515 CB ALA A 33 20.676 -7.113 -4.454 1.00 0.00 C ATOM 0 H ALA A 33 22.331 -8.933 -4.568 1.00 0.00 H new ATOM 0 HA ALA A 33 22.579 -6.112 -4.610 1.00 0.00 H new ATOM 0 HB1 ALA A 33 20.119 -6.192 -4.280 1.00 0.00 H new ATOM 0 HB2 ALA A 33 20.639 -7.365 -5.514 1.00 0.00 H new ATOM 0 HB3 ALA A 33 20.231 -7.921 -3.873 1.00 0.00 H new ATOM 521 N GLY A 34 22.285 -7.607 -1.726 1.00 0.00 N ATOM 522 CA GLY A 34 22.290 -7.425 -0.290 1.00 0.00 C ATOM 523 C GLY A 34 23.371 -6.437 0.137 1.00 0.00 C ATOM 524 O GLY A 34 23.127 -5.544 0.949 1.00 0.00 O ATOM 0 H GLY A 34 22.376 -8.575 -2.033 1.00 0.00 H new ATOM 0 HA2 GLY A 34 21.315 -7.065 0.037 1.00 0.00 H new ATOM 0 HA3 GLY A 34 22.456 -8.384 0.200 1.00 0.00 H new ATOM 528 N ARG A 35 24.565 -6.603 -0.419 1.00 0.00 N ATOM 529 CA ARG A 35 25.681 -5.720 -0.097 1.00 0.00 C ATOM 530 C ARG A 35 25.411 -4.313 -0.603 1.00 0.00 C ATOM 531 O ARG A 35 25.707 -3.331 0.075 1.00 0.00 O ATOM 532 CB ARG A 35 26.970 -6.258 -0.722 1.00 0.00 C ATOM 533 CG ARG A 35 27.014 -7.779 -0.573 1.00 0.00 C ATOM 534 CD ARG A 35 26.802 -8.157 0.893 1.00 0.00 C ATOM 535 NE ARG A 35 27.654 -7.337 1.751 1.00 0.00 N ATOM 536 CZ ARG A 35 27.644 -7.480 3.073 1.00 0.00 C ATOM 537 NH1 ARG A 35 26.862 -8.363 3.630 1.00 0.00 N ATOM 538 NH2 ARG A 35 28.417 -6.734 3.814 1.00 0.00 N ATOM 0 H ARG A 35 24.786 -7.337 -1.092 1.00 0.00 H new ATOM 0 HA ARG A 35 25.794 -5.685 0.987 1.00 0.00 H new ATOM 0 HB2 ARG A 35 27.017 -5.984 -1.776 1.00 0.00 H new ATOM 0 HB3 ARG A 35 27.837 -5.809 -0.237 1.00 0.00 H new ATOM 0 HG2 ARG A 35 26.243 -8.238 -1.192 1.00 0.00 H new ATOM 0 HG3 ARG A 35 27.973 -8.161 -0.923 1.00 0.00 H new ATOM 0 HD2 ARG A 35 25.756 -8.017 1.165 1.00 0.00 H new ATOM 0 HD3 ARG A 35 27.031 -9.212 1.041 1.00 0.00 H new ATOM 0 HE ARG A 35 28.268 -6.641 1.328 1.00 0.00 H new ATOM 0 HH11 ARG A 35 26.257 -8.945 3.051 1.00 0.00 H new ATOM 0 HH12 ARG A 35 26.856 -8.471 4.644 1.00 0.00 H new ATOM 0 HH21 ARG A 35 29.028 -6.042 3.379 1.00 0.00 H new ATOM 0 HH22 ARG A 35 28.410 -6.842 4.828 1.00 0.00 H new ATOM 552 N THR A 36 24.840 -4.232 -1.795 1.00 0.00 N ATOM 553 CA THR A 36 24.517 -2.953 -2.400 1.00 0.00 C ATOM 554 C THR A 36 23.476 -2.224 -1.558 1.00 0.00 C ATOM 555 O THR A 36 23.563 -1.020 -1.348 1.00 0.00 O ATOM 556 CB THR A 36 23.991 -3.192 -3.824 1.00 0.00 C ATOM 557 OG1 THR A 36 25.083 -3.472 -4.688 1.00 0.00 O ATOM 558 CG2 THR A 36 23.231 -1.966 -4.334 1.00 0.00 C ATOM 0 H THR A 36 24.591 -5.042 -2.363 1.00 0.00 H new ATOM 0 HA THR A 36 25.411 -2.331 -2.447 1.00 0.00 H new ATOM 0 HB THR A 36 23.306 -4.039 -3.807 1.00 0.00 H new ATOM 0 HG1 THR A 36 24.750 -3.627 -5.597 1.00 0.00 H new ATOM 0 HG21 THR A 36 22.868 -2.157 -5.344 1.00 0.00 H new ATOM 0 HG22 THR A 36 22.386 -1.762 -3.677 1.00 0.00 H new ATOM 0 HG23 THR A 36 23.898 -1.104 -4.346 1.00 0.00 H new ATOM 566 N LEU A 37 22.480 -2.957 -1.096 1.00 0.00 N ATOM 567 CA LEU A 37 21.430 -2.363 -0.292 1.00 0.00 C ATOM 568 C LEU A 37 21.929 -2.020 1.102 1.00 0.00 C ATOM 569 O LEU A 37 21.495 -1.051 1.723 1.00 0.00 O ATOM 570 CB LEU A 37 20.265 -3.323 -0.194 1.00 0.00 C ATOM 571 CG LEU A 37 19.567 -3.415 -1.563 1.00 0.00 C ATOM 572 CD1 LEU A 37 18.826 -4.747 -1.683 1.00 0.00 C ATOM 573 CD2 LEU A 37 18.550 -2.273 -1.726 1.00 0.00 C ATOM 0 H LEU A 37 22.377 -3.958 -1.263 1.00 0.00 H new ATOM 0 HA LEU A 37 21.111 -1.439 -0.774 1.00 0.00 H new ATOM 0 HB2 LEU A 37 20.615 -4.308 0.116 1.00 0.00 H new ATOM 0 HB3 LEU A 37 19.560 -2.982 0.564 1.00 0.00 H new ATOM 0 HG LEU A 37 20.329 -3.339 -2.339 1.00 0.00 H new ATOM 0 HD11 LEU A 37 18.335 -4.804 -2.654 1.00 0.00 H new ATOM 0 HD12 LEU A 37 19.536 -5.568 -1.587 1.00 0.00 H new ATOM 0 HD13 LEU A 37 18.078 -4.820 -0.894 1.00 0.00 H new ATOM 0 HD21 LEU A 37 18.066 -2.353 -2.699 1.00 0.00 H new ATOM 0 HD22 LEU A 37 17.798 -2.341 -0.940 1.00 0.00 H new ATOM 0 HD23 LEU A 37 19.064 -1.315 -1.655 1.00 0.00 H new ATOM 585 N LEU A 38 22.825 -2.848 1.586 1.00 0.00 N ATOM 586 CA LEU A 38 23.389 -2.674 2.911 1.00 0.00 C ATOM 587 C LEU A 38 24.065 -1.322 3.019 1.00 0.00 C ATOM 588 O LEU A 38 23.984 -0.662 4.045 1.00 0.00 O ATOM 589 CB LEU A 38 24.414 -3.789 3.162 1.00 0.00 C ATOM 590 CG LEU A 38 25.120 -3.598 4.515 1.00 0.00 C ATOM 591 CD1 LEU A 38 24.221 -4.092 5.648 1.00 0.00 C ATOM 592 CD2 LEU A 38 26.429 -4.387 4.510 1.00 0.00 C ATOM 0 H LEU A 38 23.184 -3.657 1.079 1.00 0.00 H new ATOM 0 HA LEU A 38 22.594 -2.724 3.655 1.00 0.00 H new ATOM 0 HB2 LEU A 38 23.914 -4.758 3.143 1.00 0.00 H new ATOM 0 HB3 LEU A 38 25.153 -3.795 2.361 1.00 0.00 H new ATOM 0 HG LEU A 38 25.330 -2.540 4.671 1.00 0.00 H new ATOM 0 HD11 LEU A 38 24.729 -3.953 6.602 1.00 0.00 H new ATOM 0 HD12 LEU A 38 23.290 -3.526 5.647 1.00 0.00 H new ATOM 0 HD13 LEU A 38 24.002 -5.150 5.504 1.00 0.00 H new ATOM 0 HD21 LEU A 38 26.936 -4.257 5.466 1.00 0.00 H new ATOM 0 HD22 LEU A 38 26.216 -5.444 4.353 1.00 0.00 H new ATOM 0 HD23 LEU A 38 27.070 -4.023 3.707 1.00 0.00 H new ATOM 604 N GLU A 39 24.756 -0.920 1.976 1.00 0.00 N ATOM 605 CA GLU A 39 25.442 0.357 2.000 1.00 0.00 C ATOM 606 C GLU A 39 24.441 1.495 1.812 1.00 0.00 C ATOM 607 O GLU A 39 24.716 2.637 2.182 1.00 0.00 O ATOM 608 CB GLU A 39 26.517 0.410 0.916 1.00 0.00 C ATOM 609 CG GLU A 39 25.903 0.003 -0.402 1.00 0.00 C ATOM 610 CD GLU A 39 26.862 0.295 -1.551 1.00 0.00 C ATOM 611 OE1 GLU A 39 28.040 0.022 -1.397 1.00 0.00 O ATOM 612 OE2 GLU A 39 26.403 0.786 -2.571 1.00 0.00 O ATOM 0 H GLU A 39 24.859 -1.449 1.110 1.00 0.00 H new ATOM 0 HA GLU A 39 25.927 0.472 2.969 1.00 0.00 H new ATOM 0 HB2 GLU A 39 26.931 1.416 0.844 1.00 0.00 H new ATOM 0 HB3 GLU A 39 27.341 -0.257 1.170 1.00 0.00 H new ATOM 0 HG2 GLU A 39 25.660 -1.060 -0.384 1.00 0.00 H new ATOM 0 HG3 GLU A 39 24.968 0.541 -0.556 1.00 0.00 H new ATOM 619 N PHE A 40 23.282 1.184 1.218 1.00 0.00 N ATOM 620 CA PHE A 40 22.268 2.203 0.976 1.00 0.00 C ATOM 621 C PHE A 40 21.714 2.776 2.278 1.00 0.00 C ATOM 622 O PHE A 40 21.603 3.992 2.433 1.00 0.00 O ATOM 623 CB PHE A 40 21.131 1.577 0.145 1.00 0.00 C ATOM 624 CG PHE A 40 21.051 2.205 -1.230 1.00 0.00 C ATOM 625 CD1 PHE A 40 20.875 3.585 -1.349 1.00 0.00 C ATOM 626 CD2 PHE A 40 21.156 1.408 -2.377 1.00 0.00 C ATOM 627 CE1 PHE A 40 20.801 4.175 -2.616 1.00 0.00 C ATOM 628 CE2 PHE A 40 21.083 1.996 -3.645 1.00 0.00 C ATOM 629 CZ PHE A 40 20.907 3.381 -3.764 1.00 0.00 C ATOM 0 H PHE A 40 23.030 0.247 0.902 1.00 0.00 H new ATOM 0 HA PHE A 40 22.727 3.029 0.433 1.00 0.00 H new ATOM 0 HB2 PHE A 40 21.295 0.504 0.049 1.00 0.00 H new ATOM 0 HB3 PHE A 40 20.182 1.709 0.664 1.00 0.00 H new ATOM 0 HD1 PHE A 40 20.796 4.197 -0.463 1.00 0.00 H new ATOM 0 HD2 PHE A 40 21.293 0.341 -2.283 1.00 0.00 H new ATOM 0 HE1 PHE A 40 20.662 5.242 -2.708 1.00 0.00 H new ATOM 0 HE2 PHE A 40 21.162 1.383 -4.531 1.00 0.00 H new ATOM 0 HZ PHE A 40 20.853 3.836 -4.742 1.00 0.00 H new ATOM 639 N LYS A 41 21.352 1.897 3.196 1.00 0.00 N ATOM 640 CA LYS A 41 20.791 2.337 4.459 1.00 0.00 C ATOM 641 C LYS A 41 21.817 3.130 5.255 1.00 0.00 C ATOM 642 O LYS A 41 21.477 4.081 5.960 1.00 0.00 O ATOM 643 CB LYS A 41 20.313 1.138 5.262 1.00 0.00 C ATOM 644 CG LYS A 41 21.480 0.161 5.503 1.00 0.00 C ATOM 645 CD LYS A 41 21.812 0.093 7.004 1.00 0.00 C ATOM 646 CE LYS A 41 22.934 -0.915 7.241 1.00 0.00 C ATOM 647 NZ LYS A 41 22.343 -2.262 7.473 1.00 0.00 N ATOM 0 H LYS A 41 21.435 0.886 3.092 1.00 0.00 H new ATOM 0 HA LYS A 41 19.941 2.987 4.253 1.00 0.00 H new ATOM 0 HB2 LYS A 41 19.904 1.470 6.216 1.00 0.00 H new ATOM 0 HB3 LYS A 41 19.509 0.631 4.729 1.00 0.00 H new ATOM 0 HG2 LYS A 41 21.216 -0.831 5.136 1.00 0.00 H new ATOM 0 HG3 LYS A 41 22.357 0.485 4.943 1.00 0.00 H new ATOM 0 HD2 LYS A 41 22.113 1.077 7.364 1.00 0.00 H new ATOM 0 HD3 LYS A 41 20.926 -0.196 7.569 1.00 0.00 H new ATOM 0 HE2 LYS A 41 23.603 -0.942 6.381 1.00 0.00 H new ATOM 0 HE3 LYS A 41 23.533 -0.615 8.101 1.00 0.00 H new ATOM 0 HZ1 LYS A 41 23.099 -2.938 7.702 1.00 0.00 H new ATOM 0 HZ2 LYS A 41 21.670 -2.214 8.264 1.00 0.00 H new ATOM 0 HZ3 LYS A 41 21.846 -2.576 6.615 1.00 0.00 H new ATOM 661 N SER A 42 23.072 2.731 5.130 1.00 0.00 N ATOM 662 CA SER A 42 24.152 3.403 5.832 1.00 0.00 C ATOM 663 C SER A 42 24.297 4.829 5.313 1.00 0.00 C ATOM 664 O SER A 42 24.507 5.764 6.086 1.00 0.00 O ATOM 665 CB SER A 42 25.453 2.642 5.621 1.00 0.00 C ATOM 666 OG SER A 42 25.413 1.424 6.355 1.00 0.00 O ATOM 0 H SER A 42 23.367 1.946 4.550 1.00 0.00 H new ATOM 0 HA SER A 42 23.923 3.433 6.897 1.00 0.00 H new ATOM 0 HB2 SER A 42 25.598 2.436 4.561 1.00 0.00 H new ATOM 0 HB3 SER A 42 26.298 3.248 5.947 1.00 0.00 H new ATOM 0 HG SER A 42 26.250 0.932 6.219 1.00 0.00 H new ATOM 672 N ALA A 43 24.162 4.988 4.000 1.00 0.00 N ATOM 673 CA ALA A 43 24.259 6.307 3.387 1.00 0.00 C ATOM 674 C ALA A 43 23.048 7.151 3.773 1.00 0.00 C ATOM 675 O ALA A 43 23.169 8.341 4.046 1.00 0.00 O ATOM 676 CB ALA A 43 24.341 6.176 1.863 1.00 0.00 C ATOM 0 H ALA A 43 23.986 4.226 3.345 1.00 0.00 H new ATOM 0 HA ALA A 43 25.163 6.797 3.747 1.00 0.00 H new ATOM 0 HB1 ALA A 43 24.413 7.167 1.416 1.00 0.00 H new ATOM 0 HB2 ALA A 43 25.222 5.592 1.595 1.00 0.00 H new ATOM 0 HB3 ALA A 43 23.447 5.675 1.492 1.00 0.00 H new ATOM 682 N THR A 44 21.886 6.513 3.804 1.00 0.00 N ATOM 683 CA THR A 44 20.649 7.182 4.170 1.00 0.00 C ATOM 684 C THR A 44 20.700 7.687 5.610 1.00 0.00 C ATOM 685 O THR A 44 20.268 8.800 5.903 1.00 0.00 O ATOM 686 CB THR A 44 19.488 6.198 3.980 1.00 0.00 C ATOM 687 OG1 THR A 44 19.103 6.173 2.612 1.00 0.00 O ATOM 688 CG2 THR A 44 18.299 6.577 4.859 1.00 0.00 C ATOM 0 H THR A 44 21.776 5.525 3.578 1.00 0.00 H new ATOM 0 HA THR A 44 20.505 8.052 3.530 1.00 0.00 H new ATOM 0 HB THR A 44 19.822 5.204 4.279 1.00 0.00 H new ATOM 0 HG1 THR A 44 18.362 5.543 2.492 1.00 0.00 H new ATOM 0 HG21 THR A 44 17.490 5.863 4.705 1.00 0.00 H new ATOM 0 HG22 THR A 44 18.601 6.562 5.906 1.00 0.00 H new ATOM 0 HG23 THR A 44 17.955 7.577 4.595 1.00 0.00 H new ATOM 696 N LYS A 45 21.215 6.854 6.499 1.00 0.00 N ATOM 697 CA LYS A 45 21.303 7.214 7.905 1.00 0.00 C ATOM 698 C LYS A 45 22.026 8.541 8.059 1.00 0.00 C ATOM 699 O LYS A 45 21.772 9.293 8.993 1.00 0.00 O ATOM 700 CB LYS A 45 22.047 6.122 8.677 1.00 0.00 C ATOM 701 CG LYS A 45 22.371 6.595 10.121 1.00 0.00 C ATOM 702 CD LYS A 45 23.836 7.052 10.223 1.00 0.00 C ATOM 703 CE LYS A 45 24.750 5.844 10.460 1.00 0.00 C ATOM 704 NZ LYS A 45 24.683 5.448 11.895 1.00 0.00 N ATOM 0 H LYS A 45 21.577 5.927 6.274 1.00 0.00 H new ATOM 0 HA LYS A 45 20.295 7.312 8.309 1.00 0.00 H new ATOM 0 HB2 LYS A 45 21.440 5.217 8.713 1.00 0.00 H new ATOM 0 HB3 LYS A 45 22.970 5.866 8.157 1.00 0.00 H new ATOM 0 HG2 LYS A 45 21.708 7.415 10.399 1.00 0.00 H new ATOM 0 HG3 LYS A 45 22.187 5.784 10.825 1.00 0.00 H new ATOM 0 HD2 LYS A 45 24.129 7.566 9.307 1.00 0.00 H new ATOM 0 HD3 LYS A 45 23.946 7.767 11.039 1.00 0.00 H new ATOM 0 HE2 LYS A 45 24.443 5.012 9.827 1.00 0.00 H new ATOM 0 HE3 LYS A 45 25.776 6.091 10.187 1.00 0.00 H new ATOM 0 HZ1 LYS A 45 25.433 4.757 12.100 1.00 0.00 H new ATOM 0 HZ2 LYS A 45 24.813 6.288 12.494 1.00 0.00 H new ATOM 0 HZ3 LYS A 45 23.756 5.022 12.095 1.00 0.00 H new ATOM 718 N SER A 46 22.934 8.822 7.140 1.00 0.00 N ATOM 719 CA SER A 46 23.688 10.062 7.196 1.00 0.00 C ATOM 720 C SER A 46 22.837 11.249 6.724 1.00 0.00 C ATOM 721 O SER A 46 23.052 12.383 7.153 1.00 0.00 O ATOM 722 CB SER A 46 24.939 9.930 6.336 1.00 0.00 C ATOM 723 OG SER A 46 25.953 9.271 7.083 1.00 0.00 O ATOM 0 H SER A 46 23.165 8.215 6.354 1.00 0.00 H new ATOM 0 HA SER A 46 23.975 10.252 8.230 1.00 0.00 H new ATOM 0 HB2 SER A 46 24.714 9.367 5.430 1.00 0.00 H new ATOM 0 HB3 SER A 46 25.284 10.915 6.022 1.00 0.00 H new ATOM 0 HG SER A 46 26.759 9.182 6.533 1.00 0.00 H new