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= -4.25! (180deg=-4.38!) USER MOD Single : A 42 SER OG : rot 94:sc= 0.461 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 0.059 -16.844 -11.060 1.00 0.00 N ATOM 125 CA GLY A 9 0.553 -16.545 -12.394 1.00 0.00 C ATOM 126 C GLY A 9 2.021 -16.136 -12.342 1.00 0.00 C ATOM 127 O GLY A 9 2.756 -16.314 -13.312 1.00 0.00 O ATOM 0 HA2 GLY A 9 0.435 -17.418 -13.036 1.00 0.00 H new ATOM 0 HA3 GLY A 9 -0.038 -15.743 -12.836 1.00 0.00 H new ATOM 131 N LEU A 10 2.448 -15.588 -11.201 1.00 0.00 N ATOM 132 CA LEU A 10 3.830 -15.164 -11.044 1.00 0.00 C ATOM 133 C LEU A 10 4.782 -16.348 -11.181 1.00 0.00 C ATOM 134 O LEU A 10 5.850 -16.227 -11.781 1.00 0.00 O ATOM 135 CB LEU A 10 4.025 -14.499 -9.681 1.00 0.00 C ATOM 136 CG LEU A 10 5.482 -13.969 -9.543 1.00 0.00 C ATOM 137 CD1 LEU A 10 5.491 -12.642 -8.778 1.00 0.00 C ATOM 138 CD2 LEU A 10 6.351 -14.979 -8.775 1.00 0.00 C ATOM 0 H LEU A 10 1.859 -15.431 -10.383 1.00 0.00 H new ATOM 0 HA LEU A 10 4.056 -14.445 -11.832 1.00 0.00 H new ATOM 0 HB2 LEU A 10 3.319 -13.677 -9.566 1.00 0.00 H new ATOM 0 HB3 LEU A 10 3.814 -15.214 -8.886 1.00 0.00 H new ATOM 0 HG LEU A 10 5.884 -13.825 -10.546 1.00 0.00 H new ATOM 0 HD11 LEU A 10 6.516 -12.281 -8.688 1.00 0.00 H new ATOM 0 HD12 LEU A 10 4.894 -11.907 -9.317 1.00 0.00 H new ATOM 0 HD13 LEU A 10 5.070 -12.792 -7.784 1.00 0.00 H new ATOM 0 HD21 LEU A 10 7.367 -14.593 -8.688 1.00 0.00 H new ATOM 0 HD22 LEU A 10 5.935 -15.134 -7.780 1.00 0.00 H new ATOM 0 HD23 LEU A 10 6.368 -15.927 -9.313 1.00 0.00 H new ATOM 150 N ILE A 11 4.396 -17.487 -10.612 1.00 0.00 N ATOM 151 CA ILE A 11 5.233 -18.682 -10.662 1.00 0.00 C ATOM 152 C ILE A 11 5.482 -19.104 -12.101 1.00 0.00 C ATOM 153 O ILE A 11 6.608 -19.415 -12.462 1.00 0.00 O ATOM 154 CB ILE A 11 4.539 -19.825 -9.877 1.00 0.00 C ATOM 155 CG1 ILE A 11 4.793 -19.658 -8.373 1.00 0.00 C ATOM 156 CG2 ILE A 11 5.074 -21.191 -10.329 1.00 0.00 C ATOM 157 CD1 ILE A 11 4.480 -18.225 -7.943 1.00 0.00 C ATOM 0 H ILE A 11 3.514 -17.607 -10.114 1.00 0.00 H new ATOM 0 HA ILE A 11 6.198 -18.461 -10.205 1.00 0.00 H new ATOM 0 HB ILE A 11 3.469 -19.776 -10.077 1.00 0.00 H new ATOM 0 HG12 ILE A 11 4.174 -20.358 -7.812 1.00 0.00 H new ATOM 0 HG13 ILE A 11 5.831 -19.896 -8.143 1.00 0.00 H new ATOM 0 HG21 ILE A 11 4.576 -21.981 -9.767 1.00 0.00 H new ATOM 0 HG22 ILE A 11 4.879 -21.324 -11.393 1.00 0.00 H new ATOM 0 HG23 ILE A 11 6.148 -21.239 -10.148 1.00 0.00 H new ATOM 0 HD11 ILE A 11 4.664 -18.118 -6.874 1.00 0.00 H new ATOM 0 HD12 ILE A 11 5.118 -17.533 -8.492 1.00 0.00 H new ATOM 0 HD13 ILE A 11 3.435 -18.001 -8.156 1.00 0.00 H new ATOM 169 N LEU A 12 4.444 -19.104 -12.916 1.00 0.00 N ATOM 170 CA LEU A 12 4.591 -19.507 -14.301 1.00 0.00 C ATOM 171 C LEU A 12 5.612 -18.610 -14.982 1.00 0.00 C ATOM 172 O LEU A 12 6.511 -19.096 -15.657 1.00 0.00 O ATOM 173 CB LEU A 12 3.232 -19.385 -15.004 1.00 0.00 C ATOM 174 CG LEU A 12 3.114 -20.404 -16.152 1.00 0.00 C ATOM 175 CD1 LEU A 12 4.304 -20.251 -17.106 1.00 0.00 C ATOM 176 CD2 LEU A 12 3.076 -21.847 -15.585 1.00 0.00 C ATOM 0 H LEU A 12 3.499 -18.832 -12.646 1.00 0.00 H new ATOM 0 HA LEU A 12 4.935 -20.540 -14.355 1.00 0.00 H new ATOM 0 HB2 LEU A 12 2.430 -19.548 -14.284 1.00 0.00 H new ATOM 0 HB3 LEU A 12 3.110 -18.375 -15.395 1.00 0.00 H new ATOM 0 HG LEU A 12 2.189 -20.216 -16.698 1.00 0.00 H new ATOM 0 HD11 LEU A 12 4.216 -20.974 -17.917 1.00 0.00 H new ATOM 0 HD12 LEU A 12 4.312 -19.242 -17.519 1.00 0.00 H new ATOM 0 HD13 LEU A 12 5.232 -20.427 -16.562 1.00 0.00 H new ATOM 0 HD21 LEU A 12 2.992 -22.559 -16.406 1.00 0.00 H new ATOM 0 HD22 LEU A 12 3.992 -22.043 -15.027 1.00 0.00 H new ATOM 0 HD23 LEU A 12 2.217 -21.955 -14.923 1.00 0.00 H new ATOM 188 N ILE A 13 5.480 -17.309 -14.763 1.00 0.00 N ATOM 189 CA ILE A 13 6.410 -16.349 -15.339 1.00 0.00 C ATOM 190 C ILE A 13 7.800 -16.557 -14.775 1.00 0.00 C ATOM 191 O ILE A 13 8.795 -16.461 -15.493 1.00 0.00 O ATOM 192 CB ILE A 13 5.947 -14.903 -15.049 1.00 0.00 C ATOM 193 CG1 ILE A 13 4.833 -14.523 -16.037 1.00 0.00 C ATOM 194 CG2 ILE A 13 7.130 -13.925 -15.193 1.00 0.00 C ATOM 195 CD1 ILE A 13 4.161 -13.222 -15.597 1.00 0.00 C ATOM 0 H ILE A 13 4.742 -16.896 -14.193 1.00 0.00 H new ATOM 0 HA ILE A 13 6.433 -16.505 -16.417 1.00 0.00 H new ATOM 0 HB ILE A 13 5.569 -14.844 -14.028 1.00 0.00 H new ATOM 0 HG12 ILE A 13 5.248 -14.406 -17.038 1.00 0.00 H new ATOM 0 HG13 ILE A 13 4.095 -15.323 -16.090 1.00 0.00 H new ATOM 0 HG21 ILE A 13 6.790 -12.910 -14.986 1.00 0.00 H new ATOM 0 HG22 ILE A 13 7.914 -14.196 -14.486 1.00 0.00 H new ATOM 0 HG23 ILE A 13 7.523 -13.976 -16.208 1.00 0.00 H new ATOM 0 HD11 ILE A 13 3.373 -12.962 -16.304 1.00 0.00 H new ATOM 0 HD12 ILE A 13 3.729 -13.353 -14.605 1.00 0.00 H new ATOM 0 HD13 ILE A 13 4.901 -12.422 -15.568 1.00 0.00 H new ATOM 207 N PHE A 14 7.861 -16.788 -13.483 1.00 0.00 N ATOM 208 CA PHE A 14 9.128 -16.942 -12.827 1.00 0.00 C ATOM 209 C PHE A 14 9.911 -18.080 -13.473 1.00 0.00 C ATOM 210 O PHE A 14 11.113 -17.966 -13.709 1.00 0.00 O ATOM 211 CB PHE A 14 8.886 -17.212 -11.341 1.00 0.00 C ATOM 212 CG PHE A 14 10.050 -16.721 -10.516 1.00 0.00 C ATOM 213 CD1 PHE A 14 10.348 -15.355 -10.495 1.00 0.00 C ATOM 214 CD2 PHE A 14 10.824 -17.621 -9.781 1.00 0.00 C ATOM 215 CE1 PHE A 14 11.425 -14.887 -9.737 1.00 0.00 C ATOM 216 CE2 PHE A 14 11.903 -17.153 -9.024 1.00 0.00 C ATOM 217 CZ PHE A 14 12.205 -15.786 -9.003 1.00 0.00 C ATOM 0 H PHE A 14 7.048 -16.872 -12.872 1.00 0.00 H new ATOM 0 HA PHE A 14 9.718 -16.031 -12.928 1.00 0.00 H new ATOM 0 HB2 PHE A 14 7.970 -16.715 -11.020 1.00 0.00 H new ATOM 0 HB3 PHE A 14 8.743 -18.280 -11.178 1.00 0.00 H new ATOM 0 HD1 PHE A 14 9.746 -14.662 -11.064 1.00 0.00 H new ATOM 0 HD2 PHE A 14 10.590 -18.675 -9.797 1.00 0.00 H new ATOM 0 HE1 PHE A 14 11.655 -13.832 -9.718 1.00 0.00 H new ATOM 0 HE2 PHE A 14 12.504 -17.847 -8.455 1.00 0.00 H new ATOM 0 HZ PHE A 14 13.040 -15.426 -8.420 1.00 0.00 H new ATOM 227 N VAL A 15 9.209 -19.165 -13.763 1.00 0.00 N ATOM 228 CA VAL A 15 9.822 -20.332 -14.382 1.00 0.00 C ATOM 229 C VAL A 15 10.487 -19.953 -15.699 1.00 0.00 C ATOM 230 O VAL A 15 11.590 -20.404 -16.010 1.00 0.00 O ATOM 231 CB VAL A 15 8.754 -21.394 -14.639 1.00 0.00 C ATOM 232 CG1 VAL A 15 9.442 -22.701 -15.060 1.00 0.00 C ATOM 233 CG2 VAL A 15 7.914 -21.617 -13.354 1.00 0.00 C ATOM 0 H VAL A 15 8.210 -19.262 -13.579 1.00 0.00 H new ATOM 0 HA VAL A 15 10.581 -20.727 -13.707 1.00 0.00 H new ATOM 0 HB VAL A 15 8.087 -21.064 -15.435 1.00 0.00 H new ATOM 0 HG11 VAL A 15 8.688 -23.466 -15.246 1.00 0.00 H new ATOM 0 HG12 VAL A 15 10.019 -22.532 -15.969 1.00 0.00 H new ATOM 0 HG13 VAL A 15 10.108 -23.034 -14.264 1.00 0.00 H new ATOM 0 HG21 VAL A 15 7.154 -22.375 -13.543 1.00 0.00 H new ATOM 0 HG22 VAL A 15 8.566 -21.950 -12.546 1.00 0.00 H new ATOM 0 HG23 VAL A 15 7.431 -20.683 -13.068 1.00 0.00 H new ATOM 243 N ILE A 16 9.803 -19.119 -16.459 1.00 0.00 N ATOM 244 CA ILE A 16 10.323 -18.660 -17.753 1.00 0.00 C ATOM 245 C ILE A 16 11.723 -18.115 -17.578 1.00 0.00 C ATOM 246 O ILE A 16 12.556 -18.202 -18.475 1.00 0.00 O ATOM 247 CB ILE A 16 9.431 -17.574 -18.346 1.00 0.00 C ATOM 248 CG1 ILE A 16 7.987 -18.061 -18.356 1.00 0.00 C ATOM 249 CG2 ILE A 16 9.886 -17.244 -19.766 1.00 0.00 C ATOM 250 CD1 ILE A 16 7.858 -19.397 -19.104 1.00 0.00 C ATOM 0 H ILE A 16 8.888 -18.741 -16.213 1.00 0.00 H new ATOM 0 HA ILE A 16 10.338 -19.511 -18.434 1.00 0.00 H new ATOM 0 HB ILE A 16 9.503 -16.671 -17.740 1.00 0.00 H new ATOM 0 HG12 ILE A 16 7.633 -18.179 -17.332 1.00 0.00 H new ATOM 0 HG13 ILE A 16 7.351 -17.313 -18.829 1.00 0.00 H new ATOM 0 HG21 ILE A 16 9.244 -16.468 -20.183 1.00 0.00 H new ATOM 0 HG22 ILE A 16 10.917 -16.890 -19.745 1.00 0.00 H new ATOM 0 HG23 ILE A 16 9.822 -18.139 -20.386 1.00 0.00 H new ATOM 0 HD11 ILE A 16 6.817 -19.720 -19.095 1.00 0.00 H new ATOM 0 HD12 ILE A 16 8.190 -19.271 -20.135 1.00 0.00 H new ATOM 0 HD13 ILE A 16 8.476 -20.150 -18.614 1.00 0.00 H new ATOM 262 N ALA A 17 11.967 -17.552 -16.414 1.00 0.00 N ATOM 263 CA ALA A 17 13.280 -17.001 -16.098 1.00 0.00 C ATOM 264 C ALA A 17 14.216 -18.123 -15.648 1.00 0.00 C ATOM 265 O ALA A 17 15.408 -18.106 -15.924 1.00 0.00 O ATOM 266 CB ALA A 17 13.137 -15.941 -14.991 1.00 0.00 C ATOM 0 H ALA A 17 11.278 -17.461 -15.667 1.00 0.00 H new ATOM 0 HA ALA A 17 13.704 -16.530 -16.985 1.00 0.00 H new ATOM 0 HB1 ALA A 17 14.118 -15.528 -14.754 1.00 0.00 H new ATOM 0 HB2 ALA A 17 12.480 -15.142 -15.335 1.00 0.00 H new ATOM 0 HB3 ALA A 17 12.712 -16.401 -14.099 1.00 0.00 H new ATOM 272 N LEU A 18 13.661 -19.086 -14.943 1.00 0.00 N ATOM 273 CA LEU A 18 14.436 -20.202 -14.433 1.00 0.00 C ATOM 274 C LEU A 18 15.002 -21.059 -15.546 1.00 0.00 C ATOM 275 O LEU A 18 16.152 -21.498 -15.477 1.00 0.00 O ATOM 276 CB LEU A 18 13.535 -21.068 -13.554 1.00 0.00 C ATOM 277 CG LEU A 18 13.035 -20.311 -12.310 1.00 0.00 C ATOM 278 CD1 LEU A 18 12.550 -21.318 -11.283 1.00 0.00 C ATOM 279 CD2 LEU A 18 14.144 -19.489 -11.693 1.00 0.00 C ATOM 0 H LEU A 18 12.669 -19.120 -14.708 1.00 0.00 H new ATOM 0 HA LEU A 18 15.272 -19.797 -13.863 1.00 0.00 H new ATOM 0 HB2 LEU A 18 12.680 -21.409 -14.138 1.00 0.00 H new ATOM 0 HB3 LEU A 18 14.082 -21.957 -13.241 1.00 0.00 H new ATOM 0 HG LEU A 18 12.228 -19.643 -12.612 1.00 0.00 H new ATOM 0 HD11 LEU A 18 12.194 -20.792 -10.398 1.00 0.00 H new ATOM 0 HD12 LEU A 18 11.737 -21.907 -11.707 1.00 0.00 H new ATOM 0 HD13 LEU A 18 13.371 -21.979 -11.006 1.00 0.00 H new ATOM 0 HD21 LEU A 18 13.764 -18.965 -10.816 1.00 0.00 H new ATOM 0 HD22 LEU A 18 14.962 -20.146 -11.397 1.00 0.00 H new ATOM 0 HD23 LEU A 18 14.507 -18.763 -12.421 1.00 0.00 H new ATOM 291 N ILE A 19 14.196 -21.315 -16.557 1.00 0.00 N ATOM 292 CA ILE A 19 14.641 -22.146 -17.660 1.00 0.00 C ATOM 293 C ILE A 19 15.869 -21.521 -18.319 1.00 0.00 C ATOM 294 O ILE A 19 16.844 -22.212 -18.620 1.00 0.00 O ATOM 295 CB ILE A 19 13.495 -22.318 -18.670 1.00 0.00 C ATOM 296 CG1 ILE A 19 13.982 -23.043 -19.927 1.00 0.00 C ATOM 297 CG2 ILE A 19 12.939 -20.956 -19.056 1.00 0.00 C ATOM 298 CD1 ILE A 19 14.624 -24.377 -19.542 1.00 0.00 C ATOM 0 H ILE A 19 13.241 -20.965 -16.639 1.00 0.00 H new ATOM 0 HA ILE A 19 14.922 -23.131 -17.288 1.00 0.00 H new ATOM 0 HB ILE A 19 12.713 -22.916 -18.202 1.00 0.00 H new ATOM 0 HG12 ILE A 19 13.146 -23.214 -20.606 1.00 0.00 H new ATOM 0 HG13 ILE A 19 14.703 -22.422 -20.459 1.00 0.00 H new ATOM 0 HG21 ILE A 19 12.127 -21.084 -19.772 1.00 0.00 H new ATOM 0 HG22 ILE A 19 12.562 -20.451 -18.166 1.00 0.00 H new ATOM 0 HG23 ILE A 19 13.729 -20.355 -19.507 1.00 0.00 H new ATOM 0 HD11 ILE A 19 14.968 -24.888 -20.441 1.00 0.00 H new ATOM 0 HD12 ILE A 19 15.471 -24.196 -18.881 1.00 0.00 H new ATOM 0 HD13 ILE A 19 13.890 -24.999 -19.030 1.00 0.00 H new ATOM 310 N ILE A 20 15.822 -20.209 -18.512 1.00 0.00 N ATOM 311 CA ILE A 20 16.941 -19.488 -19.105 1.00 0.00 C ATOM 312 C ILE A 20 18.040 -19.230 -18.072 1.00 0.00 C ATOM 313 O ILE A 20 19.226 -19.312 -18.390 1.00 0.00 O ATOM 314 CB ILE A 20 16.463 -18.168 -19.712 1.00 0.00 C ATOM 315 CG1 ILE A 20 17.681 -17.370 -20.259 1.00 0.00 C ATOM 316 CG2 ILE A 20 15.685 -17.371 -18.664 1.00 0.00 C ATOM 317 CD1 ILE A 20 18.074 -16.228 -19.308 1.00 0.00 C ATOM 0 H ILE A 20 15.023 -19.624 -18.267 1.00 0.00 H new ATOM 0 HA ILE A 20 17.360 -20.109 -19.897 1.00 0.00 H new ATOM 0 HB ILE A 20 15.791 -18.364 -20.548 1.00 0.00 H new ATOM 0 HG12 ILE A 20 18.528 -18.042 -20.393 1.00 0.00 H new ATOM 0 HG13 ILE A 20 17.440 -16.962 -21.241 1.00 0.00 H new ATOM 0 HG21 ILE A 20 15.346 -16.431 -19.100 1.00 0.00 H new ATOM 0 HG22 ILE A 20 14.823 -17.950 -18.333 1.00 0.00 H new ATOM 0 HG23 ILE A 20 16.331 -17.163 -17.811 1.00 0.00 H new ATOM 0 HD11 ILE A 20 18.928 -15.690 -19.719 1.00 0.00 H new ATOM 0 HD12 ILE A 20 17.234 -15.543 -19.195 1.00 0.00 H new ATOM 0 HD13 ILE A 20 18.339 -16.640 -18.334 1.00 0.00 H new ATOM 329 N PHE A 21 17.649 -18.911 -16.825 1.00 0.00 N ATOM 330 CA PHE A 21 18.630 -18.643 -15.769 1.00 0.00 C ATOM 331 C PHE A 21 18.893 -19.883 -14.922 1.00 0.00 C ATOM 332 O PHE A 21 19.976 -20.467 -15.001 1.00 0.00 O ATOM 333 CB PHE A 21 18.169 -17.496 -14.868 1.00 0.00 C ATOM 334 CG PHE A 21 18.157 -16.209 -15.665 1.00 0.00 C ATOM 335 CD1 PHE A 21 19.355 -15.685 -16.174 1.00 0.00 C ATOM 336 CD2 PHE A 21 16.948 -15.549 -15.914 1.00 0.00 C ATOM 337 CE1 PHE A 21 19.337 -14.507 -16.930 1.00 0.00 C ATOM 338 CE2 PHE A 21 16.933 -14.371 -16.666 1.00 0.00 C ATOM 339 CZ PHE A 21 18.126 -13.851 -17.176 1.00 0.00 C ATOM 0 H PHE A 21 16.675 -18.834 -16.531 1.00 0.00 H new ATOM 0 HA PHE A 21 19.559 -18.356 -16.263 1.00 0.00 H new ATOM 0 HB2 PHE A 21 17.174 -17.704 -14.476 1.00 0.00 H new ATOM 0 HB3 PHE A 21 18.836 -17.401 -14.011 1.00 0.00 H new ATOM 0 HD1 PHE A 21 20.290 -16.190 -15.983 1.00 0.00 H new ATOM 0 HD2 PHE A 21 16.025 -15.951 -15.524 1.00 0.00 H new ATOM 0 HE1 PHE A 21 20.259 -14.104 -17.324 1.00 0.00 H new ATOM 0 HE2 PHE A 21 15.999 -13.862 -16.853 1.00 0.00 H new ATOM 0 HZ PHE A 21 18.113 -12.943 -17.760 1.00 0.00 H new ATOM 349 N GLY A 22 17.907 -20.297 -14.111 1.00 0.00 N ATOM 350 CA GLY A 22 18.066 -21.474 -13.269 1.00 0.00 C ATOM 351 C GLY A 22 17.692 -21.136 -11.833 1.00 0.00 C ATOM 352 O GLY A 22 17.958 -20.029 -11.375 1.00 0.00 O ATOM 0 H GLY A 22 17.002 -19.833 -14.027 1.00 0.00 H new ATOM 0 HA2 GLY A 22 17.436 -22.284 -13.637 1.00 0.00 H new ATOM 0 HA3 GLY A 22 19.096 -21.827 -13.313 1.00 0.00 H new ATOM 356 N PRO A 23 17.084 -22.049 -11.115 1.00 0.00 N ATOM 357 CA PRO A 23 16.674 -21.809 -9.701 1.00 0.00 C ATOM 358 C PRO A 23 17.884 -21.645 -8.786 1.00 0.00 C ATOM 359 O PRO A 23 17.770 -21.121 -7.677 1.00 0.00 O ATOM 360 CB PRO A 23 15.847 -23.056 -9.334 1.00 0.00 C ATOM 361 CG PRO A 23 16.321 -24.114 -10.272 1.00 0.00 C ATOM 362 CD PRO A 23 16.717 -23.402 -11.562 1.00 0.00 C ATOM 0 HA PRO A 23 16.106 -20.886 -9.583 1.00 0.00 H new ATOM 0 HB2 PRO A 23 16.008 -23.346 -8.296 1.00 0.00 H new ATOM 0 HB3 PRO A 23 14.779 -22.872 -9.452 1.00 0.00 H new ATOM 0 HG2 PRO A 23 17.169 -24.654 -9.851 1.00 0.00 H new ATOM 0 HG3 PRO A 23 15.536 -24.847 -10.459 1.00 0.00 H new ATOM 0 HD2 PRO A 23 17.551 -23.901 -12.055 1.00 0.00 H new ATOM 0 HD3 PRO A 23 15.893 -23.378 -12.275 1.00 0.00 H new ATOM 422 N PRO A 27 19.482 -17.555 -5.634 1.00 0.00 N ATOM 423 CA PRO A 27 20.178 -17.336 -4.327 1.00 0.00 C ATOM 424 C PRO A 27 21.410 -16.441 -4.503 1.00 0.00 C ATOM 425 O PRO A 27 21.757 -15.653 -3.623 1.00 0.00 O ATOM 426 CB PRO A 27 20.579 -18.752 -3.869 1.00 0.00 C ATOM 427 CG PRO A 27 19.741 -19.676 -4.680 1.00 0.00 C ATOM 428 CD PRO A 27 19.551 -18.973 -6.023 1.00 0.00 C ATOM 0 HA PRO A 27 19.546 -16.828 -3.598 1.00 0.00 H new ATOM 0 HB2 PRO A 27 21.641 -18.934 -4.036 1.00 0.00 H new ATOM 0 HB3 PRO A 27 20.396 -18.888 -2.803 1.00 0.00 H new ATOM 0 HG2 PRO A 27 20.230 -20.642 -4.807 1.00 0.00 H new ATOM 0 HG3 PRO A 27 18.783 -19.865 -4.196 1.00 0.00 H new ATOM 0 HD2 PRO A 27 20.380 -19.167 -6.703 1.00 0.00 H new ATOM 0 HD3 PRO A 27 18.642 -19.300 -6.527 1.00 0.00 H new ATOM 436 N GLU A 28 22.059 -16.581 -5.658 1.00 0.00 N ATOM 437 CA GLU A 28 23.249 -15.799 -5.975 1.00 0.00 C ATOM 438 C GLU A 28 22.913 -14.319 -6.091 1.00 0.00 C ATOM 439 O GLU A 28 23.661 -13.463 -5.617 1.00 0.00 O ATOM 440 CB GLU A 28 23.864 -16.313 -7.281 1.00 0.00 C ATOM 441 CG GLU A 28 25.065 -15.449 -7.644 1.00 0.00 C ATOM 442 CD GLU A 28 25.796 -16.020 -8.855 1.00 0.00 C ATOM 443 OE1 GLU A 28 25.241 -16.891 -9.502 1.00 0.00 O ATOM 444 OE2 GLU A 28 26.902 -15.574 -9.116 1.00 0.00 O ATOM 0 H GLU A 28 21.778 -17.232 -6.391 1.00 0.00 H new ATOM 0 HA GLU A 28 23.971 -15.914 -5.167 1.00 0.00 H new ATOM 0 HB2 GLU A 28 24.170 -17.353 -7.168 1.00 0.00 H new ATOM 0 HB3 GLU A 28 23.125 -16.283 -8.081 1.00 0.00 H new ATOM 0 HG2 GLU A 28 24.736 -14.432 -7.858 1.00 0.00 H new ATOM 0 HG3 GLU A 28 25.747 -15.391 -6.796 1.00 0.00 H new ATOM 451 N ILE A 29 21.794 -14.027 -6.724 1.00 0.00 N ATOM 452 CA ILE A 29 21.364 -12.645 -6.903 1.00 0.00 C ATOM 453 C ILE A 29 21.053 -12.008 -5.555 1.00 0.00 C ATOM 454 O ILE A 29 21.423 -10.863 -5.296 1.00 0.00 O ATOM 455 CB ILE A 29 20.116 -12.606 -7.784 1.00 0.00 C ATOM 456 CG1 ILE A 29 20.480 -13.066 -9.187 1.00 0.00 C ATOM 457 CG2 ILE A 29 19.567 -11.178 -7.845 1.00 0.00 C ATOM 458 CD1 ILE A 29 19.204 -13.327 -9.985 1.00 0.00 C ATOM 0 H ILE A 29 21.164 -14.723 -7.124 1.00 0.00 H new ATOM 0 HA ILE A 29 22.169 -12.087 -7.381 1.00 0.00 H new ATOM 0 HB ILE A 29 19.356 -13.265 -7.364 1.00 0.00 H new ATOM 0 HG12 ILE A 29 21.084 -12.307 -9.685 1.00 0.00 H new ATOM 0 HG13 ILE A 29 21.083 -13.973 -9.139 1.00 0.00 H new ATOM 0 HG21 ILE A 29 18.677 -11.157 -8.475 1.00 0.00 H new ATOM 0 HG22 ILE A 29 19.308 -10.844 -6.840 1.00 0.00 H new ATOM 0 HG23 ILE A 29 20.324 -10.515 -8.264 1.00 0.00 H new ATOM 0 HD11 ILE A 29 19.465 -13.657 -10.991 1.00 0.00 H new ATOM 0 HD12 ILE A 29 18.617 -14.101 -9.490 1.00 0.00 H new ATOM 0 HD13 ILE A 29 18.618 -12.410 -10.044 1.00 0.00 H new ATOM 470 N GLY A 30 20.367 -12.758 -4.699 1.00 0.00 N ATOM 471 CA GLY A 30 20.007 -12.255 -3.382 1.00 0.00 C ATOM 472 C GLY A 30 21.255 -11.907 -2.582 1.00 0.00 C ATOM 473 O GLY A 30 21.316 -10.865 -1.930 1.00 0.00 O ATOM 0 H GLY A 30 20.052 -13.709 -4.893 1.00 0.00 H new ATOM 0 HA2 GLY A 30 19.376 -11.372 -3.484 1.00 0.00 H new ATOM 0 HA3 GLY A 30 19.423 -13.004 -2.848 1.00 0.00 H new ATOM 477 N ARG A 31 22.247 -12.786 -2.639 1.00 0.00 N ATOM 478 CA ARG A 31 23.492 -12.570 -1.922 1.00 0.00 C ATOM 479 C ARG A 31 24.212 -11.349 -2.451 1.00 0.00 C ATOM 480 O ARG A 31 24.703 -10.519 -1.687 1.00 0.00 O ATOM 481 CB ARG A 31 24.388 -13.770 -2.143 1.00 0.00 C ATOM 482 CG ARG A 31 23.814 -14.988 -1.428 1.00 0.00 C ATOM 483 CD ARG A 31 24.454 -16.234 -1.997 1.00 0.00 C ATOM 484 NE ARG A 31 24.304 -17.354 -1.076 1.00 0.00 N ATOM 485 CZ ARG A 31 25.175 -17.556 -0.092 1.00 0.00 C ATOM 486 NH1 ARG A 31 26.194 -16.753 0.048 1.00 0.00 N ATOM 487 NH2 ARG A 31 25.013 -18.555 0.730 1.00 0.00 N ATOM 0 H ARG A 31 22.212 -13.654 -3.174 1.00 0.00 H new ATOM 0 HA ARG A 31 23.267 -12.426 -0.865 1.00 0.00 H new ATOM 0 HB2 ARG A 31 24.480 -13.974 -3.210 1.00 0.00 H new ATOM 0 HB3 ARG A 31 25.391 -13.559 -1.771 1.00 0.00 H new ATOM 0 HG2 ARG A 31 24.005 -14.921 -0.357 1.00 0.00 H new ATOM 0 HG3 ARG A 31 22.732 -15.027 -1.557 1.00 0.00 H new ATOM 0 HD2 ARG A 31 23.996 -16.480 -2.955 1.00 0.00 H new ATOM 0 HD3 ARG A 31 25.512 -16.052 -2.187 1.00 0.00 H new ATOM 0 HE ARG A 31 23.517 -17.994 -1.188 1.00 0.00 H new ATOM 0 HH11 ARG A 31 26.321 -15.973 -0.597 1.00 0.00 H new ATOM 0 HH12 ARG A 31 26.864 -16.906 0.802 1.00 0.00 H new ATOM 0 HH21 ARG A 31 24.217 -19.183 0.619 1.00 0.00 H new ATOM 0 HH22 ARG A 31 25.682 -18.708 1.484 1.00 0.00 H new ATOM 501 N ALA A 32 24.293 -11.264 -3.768 1.00 0.00 N ATOM 502 CA ALA A 32 24.982 -10.145 -4.390 1.00 0.00 C ATOM 503 C ALA A 32 24.273 -8.842 -4.040 1.00 0.00 C ATOM 504 O ALA A 32 24.893 -7.885 -3.576 1.00 0.00 O ATOM 505 CB ALA A 32 25.018 -10.320 -5.906 1.00 0.00 C ATOM 0 H ALA A 32 23.898 -11.943 -4.418 1.00 0.00 H new ATOM 0 HA ALA A 32 26.005 -10.112 -4.015 1.00 0.00 H new ATOM 0 HB1 ALA A 32 25.537 -9.475 -6.358 1.00 0.00 H new ATOM 0 HB2 ALA A 32 25.543 -11.242 -6.153 1.00 0.00 H new ATOM 0 HB3 ALA A 32 23.999 -10.368 -6.291 1.00 0.00 H new ATOM 511 N ALA A 33 22.958 -8.831 -4.237 1.00 0.00 N ATOM 512 CA ALA A 33 22.151 -7.661 -3.916 1.00 0.00 C ATOM 513 C ALA A 33 22.184 -7.430 -2.419 1.00 0.00 C ATOM 514 O ALA A 33 22.024 -6.307 -1.942 1.00 0.00 O ATOM 515 CB ALA A 33 20.698 -7.890 -4.349 1.00 0.00 C ATOM 0 H ALA A 33 22.431 -9.617 -4.616 1.00 0.00 H new ATOM 0 HA ALA A 33 22.554 -6.795 -4.441 1.00 0.00 H new ATOM 0 HB1 ALA A 33 20.103 -7.010 -4.105 1.00 0.00 H new ATOM 0 HB2 ALA A 33 20.662 -8.066 -5.424 1.00 0.00 H new ATOM 0 HB3 ALA A 33 20.295 -8.757 -3.826 1.00 0.00 H new ATOM 521 N GLY A 34 22.357 -8.521 -1.688 1.00 0.00 N ATOM 522 CA GLY A 34 22.366 -8.452 -0.245 1.00 0.00 C ATOM 523 C GLY A 34 23.392 -7.435 0.239 1.00 0.00 C ATOM 524 O GLY A 34 23.119 -6.639 1.137 1.00 0.00 O ATOM 0 H GLY A 34 22.492 -9.456 -2.072 1.00 0.00 H new ATOM 0 HA2 GLY A 34 21.375 -8.177 0.117 1.00 0.00 H new ATOM 0 HA3 GLY A 34 22.596 -9.434 0.170 1.00 0.00 H new ATOM 528 N ARG A 35 24.571 -7.462 -0.371 1.00 0.00 N ATOM 529 CA ARG A 35 25.634 -6.534 -0.003 1.00 0.00 C ATOM 530 C ARG A 35 25.252 -5.107 -0.367 1.00 0.00 C ATOM 531 O ARG A 35 25.479 -4.174 0.402 1.00 0.00 O ATOM 532 CB ARG A 35 26.935 -6.916 -0.718 1.00 0.00 C ATOM 533 CG ARG A 35 27.067 -8.443 -0.770 1.00 0.00 C ATOM 534 CD ARG A 35 26.847 -9.043 0.625 1.00 0.00 C ATOM 535 NE ARG A 35 27.513 -10.340 0.729 1.00 0.00 N ATOM 536 CZ ARG A 35 27.086 -11.273 1.577 1.00 0.00 C ATOM 537 NH1 ARG A 35 26.054 -11.041 2.342 1.00 0.00 N ATOM 538 NH2 ARG A 35 27.701 -12.422 1.648 1.00 0.00 N ATOM 0 H ARG A 35 24.815 -8.112 -1.118 1.00 0.00 H new ATOM 0 HA ARG A 35 25.782 -6.593 1.075 1.00 0.00 H new ATOM 0 HB2 ARG A 35 26.940 -6.506 -1.728 1.00 0.00 H new ATOM 0 HB3 ARG A 35 27.789 -6.485 -0.195 1.00 0.00 H new ATOM 0 HG2 ARG A 35 26.339 -8.854 -1.469 1.00 0.00 H new ATOM 0 HG3 ARG A 35 28.055 -8.717 -1.140 1.00 0.00 H new ATOM 0 HD2 ARG A 35 27.235 -8.365 1.385 1.00 0.00 H new ATOM 0 HD3 ARG A 35 25.780 -9.158 0.815 1.00 0.00 H new ATOM 0 HE ARG A 35 28.322 -10.534 0.139 1.00 0.00 H new ATOM 0 HH11 ARG A 35 25.573 -10.143 2.291 1.00 0.00 H new ATOM 0 HH12 ARG A 35 25.729 -11.758 2.991 1.00 0.00 H new ATOM 0 HH21 ARG A 35 28.509 -12.605 1.054 1.00 0.00 H new ATOM 0 HH22 ARG A 35 27.373 -13.137 2.298 1.00 0.00 H new ATOM 552 N THR A 36 24.656 -4.957 -1.540 1.00 0.00 N ATOM 553 CA THR A 36 24.226 -3.653 -2.018 1.00 0.00 C ATOM 554 C THR A 36 23.150 -3.096 -1.105 1.00 0.00 C ATOM 555 O THR A 36 23.162 -1.914 -0.782 1.00 0.00 O ATOM 556 CB THR A 36 23.681 -3.783 -3.452 1.00 0.00 C ATOM 557 OG1 THR A 36 24.770 -3.836 -4.363 1.00 0.00 O ATOM 558 CG2 THR A 36 22.750 -2.603 -3.803 1.00 0.00 C ATOM 0 H THR A 36 24.459 -5.726 -2.180 1.00 0.00 H new ATOM 0 HA THR A 36 25.077 -2.972 -2.017 1.00 0.00 H new ATOM 0 HB THR A 36 23.096 -4.700 -3.523 1.00 0.00 H new ATOM 0 HG1 THR A 36 24.428 -3.921 -5.277 1.00 0.00 H new ATOM 0 HG21 THR A 36 22.380 -2.722 -4.821 1.00 0.00 H new ATOM 0 HG22 THR A 36 21.908 -2.586 -3.111 1.00 0.00 H new ATOM 0 HG23 THR A 36 23.303 -1.667 -3.725 1.00 0.00 H new ATOM 566 N LEU A 37 22.213 -3.948 -0.713 1.00 0.00 N ATOM 567 CA LEU A 37 21.116 -3.509 0.125 1.00 0.00 C ATOM 568 C LEU A 37 21.631 -2.960 1.442 1.00 0.00 C ATOM 569 O LEU A 37 21.099 -1.983 1.969 1.00 0.00 O ATOM 570 CB LEU A 37 20.149 -4.656 0.388 1.00 0.00 C ATOM 571 CG LEU A 37 19.245 -4.885 -0.851 1.00 0.00 C ATOM 572 CD1 LEU A 37 18.952 -6.378 -1.019 1.00 0.00 C ATOM 573 CD2 LEU A 37 17.914 -4.138 -0.678 1.00 0.00 C ATOM 0 H LEU A 37 22.193 -4.937 -0.961 1.00 0.00 H new ATOM 0 HA LEU A 37 20.588 -2.715 -0.404 1.00 0.00 H new ATOM 0 HB2 LEU A 37 20.705 -5.566 0.616 1.00 0.00 H new ATOM 0 HB3 LEU A 37 19.535 -4.431 1.260 1.00 0.00 H new ATOM 0 HG LEU A 37 19.767 -4.510 -1.732 1.00 0.00 H new ATOM 0 HD11 LEU A 37 18.316 -6.528 -1.892 1.00 0.00 H new ATOM 0 HD12 LEU A 37 19.888 -6.920 -1.154 1.00 0.00 H new ATOM 0 HD13 LEU A 37 18.442 -6.751 -0.131 1.00 0.00 H new ATOM 0 HD21 LEU A 37 17.286 -4.305 -1.553 1.00 0.00 H new ATOM 0 HD22 LEU A 37 17.403 -4.507 0.211 1.00 0.00 H new ATOM 0 HD23 LEU A 37 18.107 -3.071 -0.569 1.00 0.00 H new ATOM 585 N LEU A 38 22.668 -3.580 1.966 1.00 0.00 N ATOM 586 CA LEU A 38 23.238 -3.123 3.218 1.00 0.00 C ATOM 587 C LEU A 38 23.709 -1.687 3.069 1.00 0.00 C ATOM 588 O LEU A 38 23.565 -0.872 3.974 1.00 0.00 O ATOM 589 CB LEU A 38 24.420 -4.015 3.615 1.00 0.00 C ATOM 590 CG LEU A 38 23.895 -5.323 4.208 1.00 0.00 C ATOM 591 CD1 LEU A 38 25.066 -6.291 4.395 1.00 0.00 C ATOM 592 CD2 LEU A 38 23.196 -5.057 5.568 1.00 0.00 C ATOM 0 H LEU A 38 23.129 -4.391 1.552 1.00 0.00 H new ATOM 0 HA LEU A 38 22.477 -3.177 3.996 1.00 0.00 H new ATOM 0 HB2 LEU A 38 25.042 -4.222 2.744 1.00 0.00 H new ATOM 0 HB3 LEU A 38 25.050 -3.501 4.341 1.00 0.00 H new ATOM 0 HG LEU A 38 23.164 -5.761 3.529 1.00 0.00 H new ATOM 0 HD11 LEU A 38 24.700 -7.227 4.818 1.00 0.00 H new ATOM 0 HD12 LEU A 38 25.534 -6.487 3.430 1.00 0.00 H new ATOM 0 HD13 LEU A 38 25.799 -5.850 5.071 1.00 0.00 H new ATOM 0 HD21 LEU A 38 22.828 -5.997 5.978 1.00 0.00 H new ATOM 0 HD22 LEU A 38 23.909 -4.613 6.263 1.00 0.00 H new ATOM 0 HD23 LEU A 38 22.360 -4.373 5.420 1.00 0.00 H new ATOM 604 N GLU A 39 24.265 -1.383 1.913 1.00 0.00 N ATOM 605 CA GLU A 39 24.748 -0.039 1.640 1.00 0.00 C ATOM 606 C GLU A 39 23.602 0.797 1.088 1.00 0.00 C ATOM 607 O GLU A 39 23.611 2.025 1.183 1.00 0.00 O ATOM 608 CB GLU A 39 25.942 -0.067 0.645 1.00 0.00 C ATOM 609 CG GLU A 39 26.271 -1.496 0.275 1.00 0.00 C ATOM 610 CD GLU A 39 27.434 -1.528 -0.713 1.00 0.00 C ATOM 611 OE1 GLU A 39 27.813 -0.469 -1.184 1.00 0.00 O ATOM 612 OE2 GLU A 39 27.926 -2.611 -0.984 1.00 0.00 O ATOM 0 H GLU A 39 24.394 -2.045 1.148 1.00 0.00 H new ATOM 0 HA GLU A 39 25.108 0.408 2.567 1.00 0.00 H new ATOM 0 HB2 GLU A 39 25.693 0.502 -0.251 1.00 0.00 H new ATOM 0 HB3 GLU A 39 26.812 0.411 1.094 1.00 0.00 H new ATOM 0 HG2 GLU A 39 26.529 -2.061 1.170 1.00 0.00 H new ATOM 0 HG3 GLU A 39 25.397 -1.976 -0.165 1.00 0.00 H new ATOM 619 N PHE A 40 22.620 0.119 0.505 1.00 0.00 N ATOM 620 CA PHE A 40 21.479 0.801 -0.075 1.00 0.00 C ATOM 621 C PHE A 40 20.582 1.379 1.009 1.00 0.00 C ATOM 622 O PHE A 40 20.165 2.535 0.933 1.00 0.00 O ATOM 623 CB PHE A 40 20.683 -0.185 -0.936 1.00 0.00 C ATOM 624 CG PHE A 40 19.858 0.520 -1.969 1.00 0.00 C ATOM 625 CD1 PHE A 40 20.472 1.378 -2.884 1.00 0.00 C ATOM 626 CD2 PHE A 40 18.476 0.310 -2.008 1.00 0.00 C ATOM 627 CE1 PHE A 40 19.702 2.035 -3.844 1.00 0.00 C ATOM 628 CE2 PHE A 40 17.701 0.969 -2.967 1.00 0.00 C ATOM 629 CZ PHE A 40 18.316 1.836 -3.884 1.00 0.00 C ATOM 0 H PHE A 40 22.595 -0.897 0.424 1.00 0.00 H new ATOM 0 HA PHE A 40 21.841 1.624 -0.692 1.00 0.00 H new ATOM 0 HB2 PHE A 40 21.369 -0.875 -1.427 1.00 0.00 H new ATOM 0 HB3 PHE A 40 20.033 -0.783 -0.297 1.00 0.00 H new ATOM 0 HD1 PHE A 40 21.540 1.533 -2.848 1.00 0.00 H new ATOM 0 HD2 PHE A 40 18.009 -0.359 -1.300 1.00 0.00 H new ATOM 0 HE1 PHE A 40 20.174 2.696 -4.556 1.00 0.00 H new ATOM 0 HE2 PHE A 40 16.633 0.812 -3.002 1.00 0.00 H new ATOM 0 HZ PHE A 40 17.719 2.351 -4.622 1.00 0.00 H new ATOM 639 N LYS A 41 20.283 0.563 2.013 1.00 0.00 N ATOM 640 CA LYS A 41 19.429 1.004 3.098 1.00 0.00 C ATOM 641 C LYS A 41 20.102 2.128 3.862 1.00 0.00 C ATOM 642 O LYS A 41 19.449 3.062 4.325 1.00 0.00 O ATOM 643 CB LYS A 41 19.100 -0.150 4.038 1.00 0.00 C ATOM 644 CG LYS A 41 20.392 -0.826 4.555 1.00 0.00 C ATOM 645 CD LYS A 41 20.484 -0.687 6.080 1.00 0.00 C ATOM 646 CE LYS A 41 21.646 -1.517 6.586 1.00 0.00 C ATOM 647 NZ LYS A 41 21.285 -2.961 6.554 1.00 0.00 N ATOM 0 H LYS A 41 20.618 -0.397 2.094 1.00 0.00 H new ATOM 0 HA LYS A 41 18.495 1.370 2.673 1.00 0.00 H new ATOM 0 HB2 LYS A 41 18.515 0.218 4.881 1.00 0.00 H new ATOM 0 HB3 LYS A 41 18.484 -0.884 3.518 1.00 0.00 H new ATOM 0 HG2 LYS A 41 20.397 -1.880 4.277 1.00 0.00 H new ATOM 0 HG3 LYS A 41 21.264 -0.369 4.087 1.00 0.00 H new ATOM 0 HD2 LYS A 41 20.622 0.359 6.354 1.00 0.00 H new ATOM 0 HD3 LYS A 41 19.555 -1.019 6.544 1.00 0.00 H new ATOM 0 HE2 LYS A 41 22.527 -1.339 5.970 1.00 0.00 H new ATOM 0 HE3 LYS A 41 21.902 -1.219 7.603 1.00 0.00 H new ATOM 0 HZ1 LYS A 41 22.044 -3.518 6.996 1.00 0.00 H new ATOM 0 HZ2 LYS A 41 20.398 -3.109 7.076 1.00 0.00 H new ATOM 0 HZ3 LYS A 41 21.161 -3.266 5.568 1.00 0.00 H new ATOM 661 N SER A 42 21.415 2.035 3.973 1.00 0.00 N ATOM 662 CA SER A 42 22.179 3.054 4.665 1.00 0.00 C ATOM 663 C SER A 42 22.078 4.373 3.901 1.00 0.00 C ATOM 664 O SER A 42 21.956 5.441 4.500 1.00 0.00 O ATOM 665 CB SER A 42 23.634 2.626 4.767 1.00 0.00 C ATOM 666 OG SER A 42 23.749 1.564 5.705 1.00 0.00 O ATOM 0 H SER A 42 21.971 1.268 3.595 1.00 0.00 H new ATOM 0 HA SER A 42 21.777 3.188 5.669 1.00 0.00 H new ATOM 0 HB2 SER A 42 24.000 2.305 3.791 1.00 0.00 H new ATOM 0 HB3 SER A 42 24.252 3.469 5.078 1.00 0.00 H new ATOM 0 HG SER A 42 23.699 0.706 5.235 1.00 0.00 H new ATOM 672 N ALA A 43 22.113 4.285 2.571 1.00 0.00 N ATOM 673 CA ALA A 43 22.009 5.473 1.728 1.00 0.00 C ATOM 674 C ALA A 43 20.596 6.045 1.780 1.00 0.00 C ATOM 675 O ALA A 43 20.404 7.257 1.845 1.00 0.00 O ATOM 676 CB ALA A 43 22.383 5.129 0.282 1.00 0.00 C ATOM 0 H ALA A 43 22.212 3.409 2.058 1.00 0.00 H new ATOM 0 HA ALA A 43 22.702 6.225 2.105 1.00 0.00 H new ATOM 0 HB1 ALA A 43 22.302 6.022 -0.337 1.00 0.00 H new ATOM 0 HB2 ALA A 43 23.407 4.757 0.250 1.00 0.00 H new ATOM 0 HB3 ALA A 43 21.706 4.363 -0.096 1.00 0.00 H new ATOM 682 N THR A 44 19.613 5.155 1.769 1.00 0.00 N ATOM 683 CA THR A 44 18.214 5.552 1.830 1.00 0.00 C ATOM 684 C THR A 44 17.903 6.252 3.154 1.00 0.00 C ATOM 685 O THR A 44 17.184 7.250 3.188 1.00 0.00 O ATOM 686 CB THR A 44 17.342 4.302 1.651 1.00 0.00 C ATOM 687 OG1 THR A 44 17.168 4.042 0.265 1.00 0.00 O ATOM 688 CG2 THR A 44 15.986 4.479 2.334 1.00 0.00 C ATOM 0 H THR A 44 19.761 4.147 1.718 1.00 0.00 H new ATOM 0 HA THR A 44 18.000 6.263 1.032 1.00 0.00 H new ATOM 0 HB THR A 44 17.843 3.454 2.118 1.00 0.00 H new ATOM 0 HG1 THR A 44 16.613 3.243 0.149 1.00 0.00 H new ATOM 0 HG21 THR A 44 15.387 3.579 2.192 1.00 0.00 H new ATOM 0 HG22 THR A 44 16.135 4.652 3.400 1.00 0.00 H new ATOM 0 HG23 THR A 44 15.467 5.333 1.897 1.00 0.00 H new ATOM 696 N LYS A 45 18.439 5.708 4.236 1.00 0.00 N ATOM 697 CA LYS A 45 18.203 6.269 5.557 1.00 0.00 C ATOM 698 C LYS A 45 18.547 7.751 5.562 1.00 0.00 C ATOM 699 O LYS A 45 17.966 8.527 6.308 1.00 0.00 O ATOM 700 CB LYS A 45 19.059 5.536 6.596 1.00 0.00 C ATOM 701 CG LYS A 45 18.998 6.270 7.966 1.00 0.00 C ATOM 702 CD LYS A 45 20.268 7.106 8.188 1.00 0.00 C ATOM 703 CE LYS A 45 21.402 6.221 8.712 1.00 0.00 C ATOM 704 NZ LYS A 45 22.613 7.061 8.938 1.00 0.00 N ATOM 0 H LYS A 45 19.038 4.882 4.226 1.00 0.00 H new ATOM 0 HA LYS A 45 17.150 6.146 5.810 1.00 0.00 H new ATOM 0 HB2 LYS A 45 18.706 4.511 6.710 1.00 0.00 H new ATOM 0 HB3 LYS A 45 20.092 5.481 6.252 1.00 0.00 H new ATOM 0 HG2 LYS A 45 18.120 6.916 8.000 1.00 0.00 H new ATOM 0 HG3 LYS A 45 18.890 5.542 8.770 1.00 0.00 H new ATOM 0 HD2 LYS A 45 20.569 7.578 7.253 1.00 0.00 H new ATOM 0 HD3 LYS A 45 20.065 7.907 8.899 1.00 0.00 H new ATOM 0 HE2 LYS A 45 21.102 5.736 9.641 1.00 0.00 H new ATOM 0 HE3 LYS A 45 21.622 5.429 7.996 1.00 0.00 H new ATOM 0 HZ1 LYS A 45 23.387 6.465 9.294 1.00 0.00 H new ATOM 0 HZ2 LYS A 45 22.901 7.503 8.042 1.00 0.00 H new ATOM 0 HZ3 LYS A 45 22.397 7.801 9.636 1.00 0.00 H new ATOM 718 N SER A 46 19.499 8.136 4.727 1.00 0.00 N ATOM 719 CA SER A 46 19.909 9.530 4.650 1.00 0.00 C ATOM 720 C SER A 46 18.882 10.369 3.875 1.00 0.00 C ATOM 721 O SER A 46 18.711 11.559 4.142 1.00 0.00 O ATOM 722 CB SER A 46 21.281 9.620 3.989 1.00 0.00 C ATOM 723 OG SER A 46 22.287 9.413 4.970 1.00 0.00 O ATOM 0 H SER A 46 19.999 7.509 4.097 1.00 0.00 H new ATOM 0 HA SER A 46 19.967 9.933 5.661 1.00 0.00 H new ATOM 0 HB2 SER A 46 21.367 8.873 3.200 1.00 0.00 H new ATOM 0 HB3 SER A 46 21.409 10.596 3.520 1.00 0.00 H new ATOM 0 HG SER A 46 23.170 9.468 4.549 1.00 0.00 H new