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= -0.902 (180deg=-0.966) USER MOD Single : A 42 SER OG : rot 88:sc= 0.00416 USER MOD Single : A 44 THR OG1 : rot 180:sc= 0 USER MOD Single : A 45 LYS NZ :NH3+ -156:sc= -0.0472 (180deg=-0.305) USER MOD Single : A 46 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 124 N GLY A 9 -0.516 -18.816 -11.778 1.00 0.00 N ATOM 125 CA GLY A 9 -0.036 -18.610 -13.138 1.00 0.00 C ATOM 126 C GLY A 9 1.351 -17.970 -13.141 1.00 0.00 C ATOM 127 O GLY A 9 2.130 -18.159 -14.074 1.00 0.00 O ATOM 0 HA2 GLY A 9 -0.000 -19.565 -13.663 1.00 0.00 H new ATOM 0 HA3 GLY A 9 -0.735 -17.974 -13.681 1.00 0.00 H new ATOM 131 N LEU A 10 1.649 -17.206 -12.093 1.00 0.00 N ATOM 132 CA LEU A 10 2.938 -16.537 -11.989 1.00 0.00 C ATOM 133 C LEU A 10 4.075 -17.549 -11.894 1.00 0.00 C ATOM 134 O LEU A 10 5.136 -17.351 -12.482 1.00 0.00 O ATOM 135 CB LEU A 10 2.942 -15.608 -10.771 1.00 0.00 C ATOM 136 CG LEU A 10 4.290 -14.843 -10.666 1.00 0.00 C ATOM 137 CD1 LEU A 10 4.046 -13.411 -10.169 1.00 0.00 C ATOM 138 CD2 LEU A 10 5.229 -15.547 -9.675 1.00 0.00 C ATOM 0 H LEU A 10 1.018 -17.037 -11.310 1.00 0.00 H new ATOM 0 HA LEU A 10 3.095 -15.945 -12.890 1.00 0.00 H new ATOM 0 HB2 LEU A 10 2.120 -14.897 -10.848 1.00 0.00 H new ATOM 0 HB3 LEU A 10 2.777 -16.189 -9.864 1.00 0.00 H new ATOM 0 HG LEU A 10 4.746 -14.823 -11.656 1.00 0.00 H new ATOM 0 HD11 LEU A 10 4.997 -12.883 -10.099 1.00 0.00 H new ATOM 0 HD12 LEU A 10 3.392 -12.890 -10.868 1.00 0.00 H new ATOM 0 HD13 LEU A 10 3.575 -13.442 -9.187 1.00 0.00 H new ATOM 0 HD21 LEU A 10 6.169 -14.999 -9.613 1.00 0.00 H new ATOM 0 HD22 LEU A 10 4.762 -15.579 -8.691 1.00 0.00 H new ATOM 0 HD23 LEU A 10 5.424 -16.563 -10.017 1.00 0.00 H new ATOM 150 N ILE A 11 3.853 -18.634 -11.157 1.00 0.00 N ATOM 151 CA ILE A 11 4.879 -19.659 -10.996 1.00 0.00 C ATOM 152 C ILE A 11 5.254 -20.238 -12.352 1.00 0.00 C ATOM 153 O ILE A 11 6.429 -20.391 -12.649 1.00 0.00 O ATOM 154 CB ILE A 11 4.356 -20.773 -10.059 1.00 0.00 C ATOM 155 CG1 ILE A 11 4.510 -20.347 -8.590 1.00 0.00 C ATOM 156 CG2 ILE A 11 5.128 -22.081 -10.286 1.00 0.00 C ATOM 157 CD1 ILE A 11 3.971 -18.931 -8.389 1.00 0.00 C ATOM 0 H ILE A 11 2.980 -18.825 -10.666 1.00 0.00 H new ATOM 0 HA ILE A 11 5.769 -19.213 -10.553 1.00 0.00 H new ATOM 0 HB ILE A 11 3.302 -20.936 -10.285 1.00 0.00 H new ATOM 0 HG12 ILE A 11 3.974 -21.043 -7.944 1.00 0.00 H new ATOM 0 HG13 ILE A 11 5.560 -20.388 -8.300 1.00 0.00 H new ATOM 0 HG21 ILE A 11 4.744 -22.851 -9.617 1.00 0.00 H new ATOM 0 HG22 ILE A 11 5.002 -22.403 -11.320 1.00 0.00 H new ATOM 0 HG23 ILE A 11 6.187 -21.919 -10.083 1.00 0.00 H new ATOM 0 HD11 ILE A 11 4.087 -18.643 -7.344 1.00 0.00 H new ATOM 0 HD12 ILE A 11 4.526 -18.237 -9.020 1.00 0.00 H new ATOM 0 HD13 ILE A 11 2.915 -18.902 -8.659 1.00 0.00 H new ATOM 169 N LEU A 12 4.267 -20.534 -13.176 1.00 0.00 N ATOM 170 CA LEU A 12 4.542 -21.087 -14.488 1.00 0.00 C ATOM 171 C LEU A 12 5.411 -20.132 -15.282 1.00 0.00 C ATOM 172 O LEU A 12 6.393 -20.546 -15.883 1.00 0.00 O ATOM 173 CB LEU A 12 3.214 -21.304 -15.224 1.00 0.00 C ATOM 174 CG LEU A 12 2.611 -22.677 -14.855 1.00 0.00 C ATOM 175 CD1 LEU A 12 1.087 -22.642 -15.019 1.00 0.00 C ATOM 176 CD2 LEU A 12 3.189 -23.758 -15.778 1.00 0.00 C ATOM 0 H LEU A 12 3.278 -20.403 -12.964 1.00 0.00 H new ATOM 0 HA LEU A 12 5.068 -22.036 -14.380 1.00 0.00 H new ATOM 0 HB2 LEU A 12 2.513 -20.511 -14.964 1.00 0.00 H new ATOM 0 HB3 LEU A 12 3.374 -21.248 -16.301 1.00 0.00 H new ATOM 0 HG LEU A 12 2.859 -22.904 -13.818 1.00 0.00 H new ATOM 0 HD11 LEU A 12 0.670 -23.614 -14.757 1.00 0.00 H new ATOM 0 HD12 LEU A 12 0.668 -21.879 -14.363 1.00 0.00 H new ATOM 0 HD13 LEU A 12 0.838 -22.408 -16.054 1.00 0.00 H new ATOM 0 HD21 LEU A 12 2.762 -24.726 -15.516 1.00 0.00 H new ATOM 0 HD22 LEU A 12 2.944 -23.522 -16.813 1.00 0.00 H new ATOM 0 HD23 LEU A 12 4.272 -23.795 -15.661 1.00 0.00 H new ATOM 188 N ILE A 13 5.064 -18.862 -15.247 1.00 0.00 N ATOM 189 CA ILE A 13 5.841 -17.858 -15.951 1.00 0.00 C ATOM 190 C ILE A 13 7.223 -17.734 -15.336 1.00 0.00 C ATOM 191 O ILE A 13 8.221 -17.583 -16.040 1.00 0.00 O ATOM 192 CB ILE A 13 5.130 -16.494 -15.905 1.00 0.00 C ATOM 193 CG1 ILE A 13 4.013 -16.465 -16.958 1.00 0.00 C ATOM 194 CG2 ILE A 13 6.130 -15.355 -16.175 1.00 0.00 C ATOM 195 CD1 ILE A 13 3.102 -15.259 -16.720 1.00 0.00 C ATOM 0 H ILE A 13 4.255 -18.500 -14.743 1.00 0.00 H new ATOM 0 HA ILE A 13 5.939 -18.170 -16.991 1.00 0.00 H new ATOM 0 HB ILE A 13 4.702 -16.352 -14.913 1.00 0.00 H new ATOM 0 HG12 ILE A 13 4.445 -16.413 -17.957 1.00 0.00 H new ATOM 0 HG13 ILE A 13 3.432 -17.386 -16.909 1.00 0.00 H new ATOM 0 HG21 ILE A 13 5.610 -14.398 -16.139 1.00 0.00 H new ATOM 0 HG22 ILE A 13 6.913 -15.371 -15.417 1.00 0.00 H new ATOM 0 HG23 ILE A 13 6.576 -15.488 -17.161 1.00 0.00 H new ATOM 0 HD11 ILE A 13 2.312 -15.246 -17.471 1.00 0.00 H new ATOM 0 HD12 ILE A 13 2.657 -15.329 -15.727 1.00 0.00 H new ATOM 0 HD13 ILE A 13 3.686 -14.342 -16.792 1.00 0.00 H new ATOM 207 N PHE A 14 7.261 -17.748 -14.021 1.00 0.00 N ATOM 208 CA PHE A 14 8.506 -17.580 -13.318 1.00 0.00 C ATOM 209 C PHE A 14 9.504 -18.649 -13.750 1.00 0.00 C ATOM 210 O PHE A 14 10.682 -18.364 -13.966 1.00 0.00 O ATOM 211 CB PHE A 14 8.240 -17.655 -11.814 1.00 0.00 C ATOM 212 CG PHE A 14 9.291 -16.885 -11.047 1.00 0.00 C ATOM 213 CD1 PHE A 14 9.412 -15.502 -11.233 1.00 0.00 C ATOM 214 CD2 PHE A 14 10.140 -17.546 -10.154 1.00 0.00 C ATOM 215 CE1 PHE A 14 10.382 -14.781 -10.529 1.00 0.00 C ATOM 216 CE2 PHE A 14 11.113 -16.825 -9.451 1.00 0.00 C ATOM 217 CZ PHE A 14 11.235 -15.443 -9.640 1.00 0.00 C ATOM 0 H PHE A 14 6.445 -17.874 -13.422 1.00 0.00 H new ATOM 0 HA PHE A 14 8.937 -16.608 -13.556 1.00 0.00 H new ATOM 0 HB2 PHE A 14 7.252 -17.250 -11.594 1.00 0.00 H new ATOM 0 HB3 PHE A 14 8.237 -18.696 -11.492 1.00 0.00 H new ATOM 0 HD1 PHE A 14 8.755 -14.991 -11.921 1.00 0.00 H new ATOM 0 HD2 PHE A 14 10.045 -18.612 -10.007 1.00 0.00 H new ATOM 0 HE1 PHE A 14 10.472 -13.714 -10.672 1.00 0.00 H new ATOM 0 HE2 PHE A 14 11.770 -17.335 -8.762 1.00 0.00 H new ATOM 0 HZ PHE A 14 11.988 -14.888 -9.099 1.00 0.00 H new ATOM 227 N VAL A 15 9.012 -19.870 -13.877 1.00 0.00 N ATOM 228 CA VAL A 15 9.846 -20.994 -14.282 1.00 0.00 C ATOM 229 C VAL A 15 10.508 -20.703 -15.624 1.00 0.00 C ATOM 230 O VAL A 15 11.682 -21.002 -15.839 1.00 0.00 O ATOM 231 CB VAL A 15 8.984 -22.254 -14.398 1.00 0.00 C ATOM 232 CG1 VAL A 15 9.901 -23.465 -14.617 1.00 0.00 C ATOM 233 CG2 VAL A 15 8.132 -22.436 -13.114 1.00 0.00 C ATOM 0 H VAL A 15 8.036 -20.111 -13.705 1.00 0.00 H new ATOM 0 HA VAL A 15 10.622 -21.148 -13.532 1.00 0.00 H new ATOM 0 HB VAL A 15 8.304 -22.161 -15.244 1.00 0.00 H new ATOM 0 HG11 VAL A 15 9.297 -24.368 -14.701 1.00 0.00 H new ATOM 0 HG12 VAL A 15 10.475 -23.326 -15.533 1.00 0.00 H new ATOM 0 HG13 VAL A 15 10.583 -23.562 -13.773 1.00 0.00 H new ATOM 0 HG21 VAL A 15 7.522 -23.335 -13.206 1.00 0.00 H new ATOM 0 HG22 VAL A 15 8.791 -22.531 -12.251 1.00 0.00 H new ATOM 0 HG23 VAL A 15 7.484 -21.570 -12.982 1.00 0.00 H new ATOM 243 N ILE A 16 9.741 -20.113 -16.520 1.00 0.00 N ATOM 244 CA ILE A 16 10.254 -19.775 -17.850 1.00 0.00 C ATOM 245 C ILE A 16 11.521 -18.952 -17.710 1.00 0.00 C ATOM 246 O ILE A 16 12.444 -19.070 -18.507 1.00 0.00 O ATOM 247 CB ILE A 16 9.223 -18.983 -18.649 1.00 0.00 C ATOM 248 CG1 ILE A 16 7.887 -19.720 -18.624 1.00 0.00 C ATOM 249 CG2 ILE A 16 9.695 -18.822 -20.094 1.00 0.00 C ATOM 250 CD1 ILE A 16 8.049 -21.168 -19.109 1.00 0.00 C ATOM 0 H ILE A 16 8.767 -19.856 -16.361 1.00 0.00 H new ATOM 0 HA ILE A 16 10.467 -20.702 -18.382 1.00 0.00 H new ATOM 0 HB ILE A 16 9.103 -17.996 -18.203 1.00 0.00 H new ATOM 0 HG12 ILE A 16 7.483 -19.715 -17.611 1.00 0.00 H new ATOM 0 HG13 ILE A 16 7.168 -19.199 -19.256 1.00 0.00 H new ATOM 0 HG21 ILE A 16 8.954 -18.256 -20.658 1.00 0.00 H new ATOM 0 HG22 ILE A 16 10.646 -18.290 -20.109 1.00 0.00 H new ATOM 0 HG23 ILE A 16 9.822 -19.805 -20.547 1.00 0.00 H new ATOM 0 HD11 ILE A 16 7.082 -21.671 -19.081 1.00 0.00 H new ATOM 0 HD12 ILE A 16 8.430 -21.169 -20.130 1.00 0.00 H new ATOM 0 HD13 ILE A 16 8.750 -21.693 -18.460 1.00 0.00 H new ATOM 262 N ALA A 17 11.551 -18.125 -16.685 1.00 0.00 N ATOM 263 CA ALA A 17 12.718 -17.295 -16.408 1.00 0.00 C ATOM 264 C ALA A 17 13.834 -18.152 -15.808 1.00 0.00 C ATOM 265 O ALA A 17 15.012 -17.916 -16.034 1.00 0.00 O ATOM 266 CB ALA A 17 12.326 -16.169 -15.439 1.00 0.00 C ATOM 0 H ALA A 17 10.782 -18.006 -16.026 1.00 0.00 H new ATOM 0 HA ALA A 17 13.081 -16.853 -17.336 1.00 0.00 H new ATOM 0 HB1 ALA A 17 13.197 -15.548 -15.231 1.00 0.00 H new ATOM 0 HB2 ALA A 17 11.544 -15.558 -15.889 1.00 0.00 H new ATOM 0 HB3 ALA A 17 11.958 -16.601 -14.508 1.00 0.00 H new ATOM 272 N LEU A 18 13.445 -19.134 -15.019 1.00 0.00 N ATOM 273 CA LEU A 18 14.399 -20.006 -14.359 1.00 0.00 C ATOM 274 C LEU A 18 15.187 -20.841 -15.345 1.00 0.00 C ATOM 275 O LEU A 18 16.395 -21.021 -15.192 1.00 0.00 O ATOM 276 CB LEU A 18 13.652 -20.916 -13.384 1.00 0.00 C ATOM 277 CG LEU A 18 12.969 -20.111 -12.260 1.00 0.00 C ATOM 278 CD1 LEU A 18 12.630 -21.047 -11.112 1.00 0.00 C ATOM 279 CD2 LEU A 18 13.876 -19.008 -11.740 1.00 0.00 C ATOM 0 H LEU A 18 12.469 -19.350 -14.818 1.00 0.00 H new ATOM 0 HA LEU A 18 15.114 -19.382 -13.823 1.00 0.00 H new ATOM 0 HB2 LEU A 18 12.902 -21.492 -13.926 1.00 0.00 H new ATOM 0 HB3 LEU A 18 14.349 -21.631 -12.947 1.00 0.00 H new ATOM 0 HG LEU A 18 12.067 -19.655 -12.668 1.00 0.00 H new ATOM 0 HD11 LEU A 18 12.147 -20.484 -10.314 1.00 0.00 H new ATOM 0 HD12 LEU A 18 11.956 -21.827 -11.465 1.00 0.00 H new ATOM 0 HD13 LEU A 18 13.544 -21.503 -10.732 1.00 0.00 H new ATOM 0 HD21 LEU A 18 13.365 -18.459 -10.949 1.00 0.00 H new ATOM 0 HD22 LEU A 18 14.792 -19.447 -11.344 1.00 0.00 H new ATOM 0 HD23 LEU A 18 14.122 -18.326 -12.554 1.00 0.00 H new ATOM 291 N ILE A 19 14.516 -21.354 -16.347 1.00 0.00 N ATOM 292 CA ILE A 19 15.199 -22.172 -17.326 1.00 0.00 C ATOM 293 C ILE A 19 16.306 -21.366 -17.999 1.00 0.00 C ATOM 294 O ILE A 19 17.416 -21.863 -18.192 1.00 0.00 O ATOM 295 CB ILE A 19 14.192 -22.707 -18.348 1.00 0.00 C ATOM 296 CG1 ILE A 19 14.913 -23.309 -19.554 1.00 0.00 C ATOM 297 CG2 ILE A 19 13.283 -21.583 -18.813 1.00 0.00 C ATOM 298 CD1 ILE A 19 13.905 -24.097 -20.397 1.00 0.00 C ATOM 0 H ILE A 19 13.517 -21.225 -16.507 1.00 0.00 H new ATOM 0 HA ILE A 19 15.662 -23.025 -16.831 1.00 0.00 H new ATOM 0 HB ILE A 19 13.598 -23.486 -17.869 1.00 0.00 H new ATOM 0 HG12 ILE A 19 15.369 -22.520 -20.152 1.00 0.00 H new ATOM 0 HG13 ILE A 19 15.719 -23.963 -19.222 1.00 0.00 H new ATOM 0 HG21 ILE A 19 12.569 -21.970 -19.540 1.00 0.00 H new ATOM 0 HG22 ILE A 19 12.745 -21.173 -17.958 1.00 0.00 H new ATOM 0 HG23 ILE A 19 13.882 -20.798 -19.275 1.00 0.00 H new ATOM 0 HD11 ILE A 19 14.412 -24.530 -21.260 1.00 0.00 H new ATOM 0 HD12 ILE A 19 13.471 -24.894 -19.794 1.00 0.00 H new ATOM 0 HD13 ILE A 19 13.115 -23.428 -20.738 1.00 0.00 H new ATOM 310 N ILE A 20 16.009 -20.115 -18.329 1.00 0.00 N ATOM 311 CA ILE A 20 16.997 -19.241 -18.952 1.00 0.00 C ATOM 312 C ILE A 20 17.950 -18.667 -17.902 1.00 0.00 C ATOM 313 O ILE A 20 19.147 -18.532 -18.155 1.00 0.00 O ATOM 314 CB ILE A 20 16.299 -18.116 -19.729 1.00 0.00 C ATOM 315 CG1 ILE A 20 17.348 -17.119 -20.303 1.00 0.00 C ATOM 316 CG2 ILE A 20 15.299 -17.411 -18.818 1.00 0.00 C ATOM 317 CD1 ILE A 20 17.452 -15.856 -19.443 1.00 0.00 C ATOM 0 H ILE A 20 15.097 -19.684 -18.177 1.00 0.00 H new ATOM 0 HA ILE A 20 17.586 -19.830 -19.655 1.00 0.00 H new ATOM 0 HB ILE A 20 15.756 -18.541 -20.573 1.00 0.00 H new ATOM 0 HG12 ILE A 20 18.322 -17.605 -20.356 1.00 0.00 H new ATOM 0 HG13 ILE A 20 17.072 -16.845 -21.321 1.00 0.00 H new ATOM 0 HG21 ILE A 20 14.804 -16.612 -19.370 1.00 0.00 H new ATOM 0 HG22 ILE A 20 14.555 -18.128 -18.471 1.00 0.00 H new ATOM 0 HG23 ILE A 20 15.823 -16.988 -17.961 1.00 0.00 H new ATOM 0 HD11 ILE A 20 18.193 -15.183 -19.873 1.00 0.00 H new ATOM 0 HD12 ILE A 20 16.484 -15.357 -19.411 1.00 0.00 H new ATOM 0 HD13 ILE A 20 17.753 -16.128 -18.431 1.00 0.00 H new ATOM 329 N PHE A 21 17.419 -18.332 -16.715 1.00 0.00 N ATOM 330 CA PHE A 21 18.248 -17.776 -15.642 1.00 0.00 C ATOM 331 C PHE A 21 18.684 -18.864 -14.664 1.00 0.00 C ATOM 332 O PHE A 21 19.848 -19.263 -14.655 1.00 0.00 O ATOM 333 CB PHE A 21 17.504 -16.666 -14.892 1.00 0.00 C ATOM 334 CG PHE A 21 17.299 -15.489 -15.823 1.00 0.00 C ATOM 335 CD1 PHE A 21 18.406 -14.791 -16.331 1.00 0.00 C ATOM 336 CD2 PHE A 21 16.006 -15.109 -16.200 1.00 0.00 C ATOM 337 CE1 PHE A 21 18.214 -13.717 -17.209 1.00 0.00 C ATOM 338 CE2 PHE A 21 15.817 -14.039 -17.081 1.00 0.00 C ATOM 339 CZ PHE A 21 16.920 -13.343 -17.585 1.00 0.00 C ATOM 0 H PHE A 21 16.432 -18.436 -16.479 1.00 0.00 H new ATOM 0 HA PHE A 21 19.138 -17.349 -16.104 1.00 0.00 H new ATOM 0 HB2 PHE A 21 16.542 -17.034 -14.534 1.00 0.00 H new ATOM 0 HB3 PHE A 21 18.074 -16.357 -14.016 1.00 0.00 H new ATOM 0 HD1 PHE A 21 19.406 -15.082 -16.045 1.00 0.00 H new ATOM 0 HD2 PHE A 21 15.152 -15.643 -15.810 1.00 0.00 H new ATOM 0 HE1 PHE A 21 19.066 -13.177 -17.596 1.00 0.00 H new ATOM 0 HE2 PHE A 21 14.818 -13.750 -17.372 1.00 0.00 H new ATOM 0 HZ PHE A 21 16.773 -12.517 -18.265 1.00 0.00 H new ATOM 349 N GLY A 22 17.750 -19.353 -13.838 1.00 0.00 N ATOM 350 CA GLY A 22 18.065 -20.397 -12.868 1.00 0.00 C ATOM 351 C GLY A 22 17.582 -19.988 -11.475 1.00 0.00 C ATOM 352 O GLY A 22 17.617 -18.809 -11.124 1.00 0.00 O ATOM 0 H GLY A 22 16.779 -19.042 -13.825 1.00 0.00 H new ATOM 0 HA2 GLY A 22 17.592 -21.333 -13.164 1.00 0.00 H new ATOM 0 HA3 GLY A 22 19.140 -20.575 -12.850 1.00 0.00 H new ATOM 356 N PRO A 23 17.138 -20.925 -10.674 1.00 0.00 N ATOM 357 CA PRO A 23 16.648 -20.634 -9.297 1.00 0.00 C ATOM 358 C PRO A 23 17.780 -20.199 -8.368 1.00 0.00 C ATOM 359 O PRO A 23 17.537 -19.703 -7.269 1.00 0.00 O ATOM 360 CB PRO A 23 16.021 -21.959 -8.840 1.00 0.00 C ATOM 361 CG PRO A 23 16.716 -23.003 -9.646 1.00 0.00 C ATOM 362 CD PRO A 23 17.050 -22.360 -10.988 1.00 0.00 C ATOM 0 HA PRO A 23 15.940 -19.806 -9.277 1.00 0.00 H new ATOM 0 HB2 PRO A 23 16.168 -22.120 -7.772 1.00 0.00 H new ATOM 0 HB3 PRO A 23 14.946 -21.971 -9.019 1.00 0.00 H new ATOM 0 HG2 PRO A 23 17.621 -23.344 -9.143 1.00 0.00 H new ATOM 0 HG3 PRO A 23 16.079 -23.877 -9.782 1.00 0.00 H new ATOM 0 HD2 PRO A 23 17.988 -22.740 -11.392 1.00 0.00 H new ATOM 0 HD3 PRO A 23 16.279 -22.561 -11.731 1.00 0.00 H new ATOM 422 N PRO A 27 17.744 -15.337 -6.917 1.00 0.00 N ATOM 423 CA PRO A 27 17.877 -15.057 -5.458 1.00 0.00 C ATOM 424 C PRO A 27 19.317 -14.708 -5.088 1.00 0.00 C ATOM 425 O PRO A 27 19.561 -13.962 -4.143 1.00 0.00 O ATOM 426 CB PRO A 27 17.410 -16.364 -4.783 1.00 0.00 C ATOM 427 CG PRO A 27 17.474 -17.411 -5.853 1.00 0.00 C ATOM 428 CD PRO A 27 17.210 -16.684 -7.166 1.00 0.00 C ATOM 0 HA PRO A 27 17.289 -14.197 -5.139 1.00 0.00 H new ATOM 0 HB2 PRO A 27 18.053 -16.623 -3.942 1.00 0.00 H new ATOM 0 HB3 PRO A 27 16.398 -16.264 -4.392 1.00 0.00 H new ATOM 0 HG2 PRO A 27 18.449 -17.898 -5.865 1.00 0.00 H new ATOM 0 HG3 PRO A 27 16.731 -18.190 -5.682 1.00 0.00 H new ATOM 0 HD2 PRO A 27 17.713 -17.168 -8.003 1.00 0.00 H new ATOM 0 HD3 PRO A 27 16.147 -16.658 -7.405 1.00 0.00 H new ATOM 436 N GLU A 28 20.262 -15.242 -5.853 1.00 0.00 N ATOM 437 CA GLU A 28 21.669 -14.967 -5.605 1.00 0.00 C ATOM 438 C GLU A 28 21.970 -13.492 -5.834 1.00 0.00 C ATOM 439 O GLU A 28 22.681 -12.865 -5.049 1.00 0.00 O ATOM 440 CB GLU A 28 22.539 -15.833 -6.518 1.00 0.00 C ATOM 441 CG GLU A 28 24.009 -15.524 -6.253 1.00 0.00 C ATOM 442 CD GLU A 28 24.901 -16.450 -7.073 1.00 0.00 C ATOM 443 OE1 GLU A 28 24.384 -17.105 -7.962 1.00 0.00 O ATOM 444 OE2 GLU A 28 26.090 -16.490 -6.799 1.00 0.00 O ATOM 0 H GLU A 28 20.081 -15.862 -6.642 1.00 0.00 H new ATOM 0 HA GLU A 28 21.896 -15.209 -4.567 1.00 0.00 H new ATOM 0 HB2 GLU A 28 22.339 -16.889 -6.336 1.00 0.00 H new ATOM 0 HB3 GLU A 28 22.297 -15.638 -7.563 1.00 0.00 H new ATOM 0 HG2 GLU A 28 24.221 -14.485 -6.507 1.00 0.00 H new ATOM 0 HG3 GLU A 28 24.227 -15.644 -5.192 1.00 0.00 H new ATOM 451 N ILE A 29 21.425 -12.945 -6.910 1.00 0.00 N ATOM 452 CA ILE A 29 21.638 -11.538 -7.232 1.00 0.00 C ATOM 453 C ILE A 29 21.005 -10.646 -6.172 1.00 0.00 C ATOM 454 O ILE A 29 21.594 -9.649 -5.755 1.00 0.00 O ATOM 455 CB ILE A 29 21.038 -11.223 -8.600 1.00 0.00 C ATOM 456 CG1 ILE A 29 21.847 -11.937 -9.678 1.00 0.00 C ATOM 457 CG2 ILE A 29 21.077 -9.715 -8.856 1.00 0.00 C ATOM 458 CD1 ILE A 29 21.073 -11.915 -10.997 1.00 0.00 C ATOM 0 H ILE A 29 20.835 -13.448 -7.573 1.00 0.00 H new ATOM 0 HA ILE A 29 22.710 -11.344 -7.255 1.00 0.00 H new ATOM 0 HB ILE A 29 20.003 -11.563 -8.624 1.00 0.00 H new ATOM 0 HG12 ILE A 29 22.814 -11.450 -9.804 1.00 0.00 H new ATOM 0 HG13 ILE A 29 22.045 -12.966 -9.377 1.00 0.00 H new ATOM 0 HG21 ILE A 29 20.647 -9.501 -9.834 1.00 0.00 H new ATOM 0 HG22 ILE A 29 20.502 -9.200 -8.086 1.00 0.00 H new ATOM 0 HG23 ILE A 29 22.110 -9.368 -8.830 1.00 0.00 H new ATOM 0 HD11 ILE A 29 21.652 -12.425 -11.767 1.00 0.00 H new ATOM 0 HD12 ILE A 29 20.117 -12.421 -10.866 1.00 0.00 H new ATOM 0 HD13 ILE A 29 20.898 -10.882 -11.299 1.00 0.00 H new ATOM 470 N GLY A 30 19.799 -11.005 -5.749 1.00 0.00 N ATOM 471 CA GLY A 30 19.094 -10.220 -4.747 1.00 0.00 C ATOM 472 C GLY A 30 19.904 -10.142 -3.460 1.00 0.00 C ATOM 473 O GLY A 30 20.007 -9.083 -2.848 1.00 0.00 O ATOM 0 H GLY A 30 19.294 -11.827 -6.081 1.00 0.00 H new ATOM 0 HA2 GLY A 30 18.909 -9.216 -5.128 1.00 0.00 H new ATOM 0 HA3 GLY A 30 18.121 -10.668 -4.544 1.00 0.00 H new ATOM 477 N ARG A 31 20.477 -11.269 -3.054 1.00 0.00 N ATOM 478 CA ARG A 31 21.279 -11.315 -1.842 1.00 0.00 C ATOM 479 C ARG A 31 22.535 -10.484 -2.002 1.00 0.00 C ATOM 480 O ARG A 31 22.901 -9.704 -1.128 1.00 0.00 O ATOM 481 CB ARG A 31 21.703 -12.746 -1.593 1.00 0.00 C ATOM 482 CG ARG A 31 20.481 -13.599 -1.260 1.00 0.00 C ATOM 483 CD ARG A 31 20.814 -15.055 -1.508 1.00 0.00 C ATOM 484 NE ARG A 31 19.889 -15.916 -0.781 1.00 0.00 N ATOM 485 CZ ARG A 31 20.173 -17.191 -0.550 1.00 0.00 C ATOM 486 NH1 ARG A 31 21.281 -17.707 -1.004 1.00 0.00 N ATOM 487 NH2 ARG A 31 19.337 -17.928 0.128 1.00 0.00 N ATOM 0 H ARG A 31 20.400 -12.159 -3.546 1.00 0.00 H new ATOM 0 HA ARG A 31 20.684 -10.925 -1.016 1.00 0.00 H new ATOM 0 HB2 ARG A 31 22.206 -13.144 -2.474 1.00 0.00 H new ATOM 0 HB3 ARG A 31 22.419 -12.785 -0.772 1.00 0.00 H new ATOM 0 HG2 ARG A 31 20.191 -13.451 -0.220 1.00 0.00 H new ATOM 0 HG3 ARG A 31 19.632 -13.297 -1.874 1.00 0.00 H new ATOM 0 HD2 ARG A 31 20.760 -15.271 -2.575 1.00 0.00 H new ATOM 0 HD3 ARG A 31 21.837 -15.260 -1.192 1.00 0.00 H new ATOM 0 HE ARG A 31 19.007 -15.531 -0.444 1.00 0.00 H new ATOM 0 HH11 ARG A 31 21.931 -17.130 -1.538 1.00 0.00 H new ATOM 0 HH12 ARG A 31 21.498 -18.688 -0.825 1.00 0.00 H new ATOM 0 HH21 ARG A 31 18.469 -17.523 0.478 1.00 0.00 H new ATOM 0 HH22 ARG A 31 19.552 -18.909 0.308 1.00 0.00 H new ATOM 501 N ALA A 32 23.200 -10.676 -3.126 1.00 0.00 N ATOM 502 CA ALA A 32 24.430 -9.952 -3.390 1.00 0.00 C ATOM 503 C ALA A 32 24.146 -8.456 -3.436 1.00 0.00 C ATOM 504 O ALA A 32 24.926 -7.645 -2.938 1.00 0.00 O ATOM 505 CB ALA A 32 25.030 -10.406 -4.721 1.00 0.00 C ATOM 0 H ALA A 32 22.914 -11.320 -3.864 1.00 0.00 H new ATOM 0 HA ALA A 32 25.143 -10.159 -2.591 1.00 0.00 H new ATOM 0 HB1 ALA A 32 25.952 -9.857 -4.910 1.00 0.00 H new ATOM 0 HB2 ALA A 32 25.245 -11.474 -4.678 1.00 0.00 H new ATOM 0 HB3 ALA A 32 24.320 -10.211 -5.525 1.00 0.00 H new ATOM 511 N ALA A 33 23.009 -8.105 -4.021 1.00 0.00 N ATOM 512 CA ALA A 33 22.601 -6.710 -4.116 1.00 0.00 C ATOM 513 C ALA A 33 21.940 -6.273 -2.818 1.00 0.00 C ATOM 514 O ALA A 33 21.942 -5.098 -2.470 1.00 0.00 O ATOM 515 CB ALA A 33 21.601 -6.538 -5.264 1.00 0.00 C ATOM 0 H ALA A 33 22.353 -8.766 -4.437 1.00 0.00 H new ATOM 0 HA ALA A 33 23.484 -6.099 -4.301 1.00 0.00 H new ATOM 0 HB1 ALA A 33 21.299 -5.493 -5.330 1.00 0.00 H new ATOM 0 HB2 ALA A 33 22.067 -6.841 -6.201 1.00 0.00 H new ATOM 0 HB3 ALA A 33 20.724 -7.158 -5.078 1.00 0.00 H new ATOM 521 N GLY A 34 21.339 -7.230 -2.129 1.00 0.00 N ATOM 522 CA GLY A 34 20.633 -6.936 -0.900 1.00 0.00 C ATOM 523 C GLY A 34 21.525 -6.213 0.100 1.00 0.00 C ATOM 524 O GLY A 34 21.184 -5.134 0.575 1.00 0.00 O ATOM 0 H GLY A 34 21.328 -8.213 -2.402 1.00 0.00 H new ATOM 0 HA2 GLY A 34 19.760 -6.322 -1.120 1.00 0.00 H new ATOM 0 HA3 GLY A 34 20.268 -7.863 -0.459 1.00 0.00 H new ATOM 528 N ARG A 35 22.665 -6.812 0.408 1.00 0.00 N ATOM 529 CA ARG A 35 23.602 -6.224 1.351 1.00 0.00 C ATOM 530 C ARG A 35 24.134 -4.900 0.837 1.00 0.00 C ATOM 531 O ARG A 35 24.225 -3.934 1.585 1.00 0.00 O ATOM 532 CB ARG A 35 24.757 -7.200 1.573 1.00 0.00 C ATOM 533 CG ARG A 35 24.330 -8.268 2.568 1.00 0.00 C ATOM 534 CD ARG A 35 23.021 -8.932 2.137 1.00 0.00 C ATOM 535 NE ARG A 35 21.882 -8.099 2.505 1.00 0.00 N ATOM 536 CZ ARG A 35 20.653 -8.408 2.110 1.00 0.00 C ATOM 537 NH1 ARG A 35 20.455 -9.463 1.369 1.00 0.00 N ATOM 538 NH2 ARG A 35 19.644 -7.657 2.459 1.00 0.00 N ATOM 0 H ARG A 35 22.963 -7.706 0.018 1.00 0.00 H new ATOM 0 HA ARG A 35 23.086 -6.034 2.292 1.00 0.00 H new ATOM 0 HB2 ARG A 35 25.045 -7.661 0.628 1.00 0.00 H new ATOM 0 HB3 ARG A 35 25.631 -6.667 1.947 1.00 0.00 H new ATOM 0 HG2 ARG A 35 25.112 -9.022 2.655 1.00 0.00 H new ATOM 0 HG3 ARG A 35 24.207 -7.822 3.555 1.00 0.00 H new ATOM 0 HD2 ARG A 35 23.027 -9.096 1.059 1.00 0.00 H new ATOM 0 HD3 ARG A 35 22.931 -9.911 2.608 1.00 0.00 H new ATOM 0 HE ARG A 35 22.032 -7.266 3.075 1.00 0.00 H new ATOM 0 HH11 ARG A 35 21.244 -10.049 1.094 1.00 0.00 H new ATOM 0 HH12 ARG A 35 19.511 -9.702 1.064 1.00 0.00 H new ATOM 0 HH21 ARG A 35 19.799 -6.831 3.036 1.00 0.00 H new ATOM 0 HH22 ARG A 35 18.701 -7.897 2.154 1.00 0.00 H new ATOM 552 N THR A 36 24.468 -4.864 -0.438 1.00 0.00 N ATOM 553 CA THR A 36 24.979 -3.649 -1.052 1.00 0.00 C ATOM 554 C THR A 36 23.905 -2.567 -1.036 1.00 0.00 C ATOM 555 O THR A 36 24.178 -1.403 -0.761 1.00 0.00 O ATOM 556 CB THR A 36 25.414 -3.955 -2.494 1.00 0.00 C ATOM 557 OG1 THR A 36 26.662 -4.635 -2.476 1.00 0.00 O ATOM 558 CG2 THR A 36 25.540 -2.660 -3.300 1.00 0.00 C ATOM 0 H THR A 36 24.396 -5.661 -1.071 1.00 0.00 H new ATOM 0 HA THR A 36 25.839 -3.287 -0.489 1.00 0.00 H new ATOM 0 HB THR A 36 24.660 -4.586 -2.966 1.00 0.00 H new ATOM 0 HG1 THR A 36 26.940 -4.833 -3.395 1.00 0.00 H new ATOM 0 HG21 THR A 36 25.849 -2.894 -4.319 1.00 0.00 H new ATOM 0 HG22 THR A 36 24.577 -2.149 -3.321 1.00 0.00 H new ATOM 0 HG23 THR A 36 26.284 -2.013 -2.835 1.00 0.00 H new ATOM 566 N LEU A 37 22.690 -2.962 -1.356 1.00 0.00 N ATOM 567 CA LEU A 37 21.579 -2.030 -1.390 1.00 0.00 C ATOM 568 C LEU A 37 21.125 -1.660 0.008 1.00 0.00 C ATOM 569 O LEU A 37 20.682 -0.541 0.266 1.00 0.00 O ATOM 570 CB LEU A 37 20.433 -2.650 -2.154 1.00 0.00 C ATOM 571 CG LEU A 37 20.813 -2.742 -3.637 1.00 0.00 C ATOM 572 CD1 LEU A 37 19.844 -3.684 -4.356 1.00 0.00 C ATOM 573 CD2 LEU A 37 20.762 -1.348 -4.306 1.00 0.00 C ATOM 0 H LEU A 37 22.445 -3.923 -1.597 1.00 0.00 H new ATOM 0 HA LEU A 37 21.909 -1.117 -1.886 1.00 0.00 H new ATOM 0 HB2 LEU A 37 20.211 -3.642 -1.760 1.00 0.00 H new ATOM 0 HB3 LEU A 37 19.531 -2.050 -2.033 1.00 0.00 H new ATOM 0 HG LEU A 37 21.830 -3.127 -3.709 1.00 0.00 H new ATOM 0 HD11 LEU A 37 20.114 -3.749 -5.410 1.00 0.00 H new ATOM 0 HD12 LEU A 37 19.898 -4.675 -3.906 1.00 0.00 H new ATOM 0 HD13 LEU A 37 18.828 -3.300 -4.265 1.00 0.00 H new ATOM 0 HD21 LEU A 37 21.035 -1.439 -5.357 1.00 0.00 H new ATOM 0 HD22 LEU A 37 19.753 -0.943 -4.227 1.00 0.00 H new ATOM 0 HD23 LEU A 37 21.462 -0.678 -3.806 1.00 0.00 H new ATOM 585 N LEU A 38 21.229 -2.623 0.894 1.00 0.00 N ATOM 586 CA LEU A 38 20.826 -2.442 2.273 1.00 0.00 C ATOM 587 C LEU A 38 21.601 -1.296 2.894 1.00 0.00 C ATOM 588 O LEU A 38 21.058 -0.522 3.671 1.00 0.00 O ATOM 589 CB LEU A 38 21.115 -3.741 3.035 1.00 0.00 C ATOM 590 CG LEU A 38 20.891 -3.579 4.542 1.00 0.00 C ATOM 591 CD1 LEU A 38 19.394 -3.549 4.845 1.00 0.00 C ATOM 592 CD2 LEU A 38 21.546 -4.758 5.263 1.00 0.00 C ATOM 0 H LEU A 38 21.594 -3.552 0.682 1.00 0.00 H new ATOM 0 HA LEU A 38 19.763 -2.207 2.323 1.00 0.00 H new ATOM 0 HB2 LEU A 38 20.473 -4.536 2.655 1.00 0.00 H new ATOM 0 HB3 LEU A 38 22.145 -4.049 2.852 1.00 0.00 H new ATOM 0 HG LEU A 38 21.334 -2.644 4.885 1.00 0.00 H new ATOM 0 HD11 LEU A 38 19.242 -3.434 5.918 1.00 0.00 H new ATOM 0 HD12 LEU A 38 18.933 -2.711 4.321 1.00 0.00 H new ATOM 0 HD13 LEU A 38 18.937 -4.481 4.512 1.00 0.00 H new ATOM 0 HD21 LEU A 38 21.395 -4.657 6.338 1.00 0.00 H new ATOM 0 HD22 LEU A 38 21.096 -5.690 4.920 1.00 0.00 H new ATOM 0 HD23 LEU A 38 22.614 -4.769 5.046 1.00 0.00 H new ATOM 604 N GLU A 39 22.874 -1.204 2.569 1.00 0.00 N ATOM 605 CA GLU A 39 23.703 -0.145 3.117 1.00 0.00 C ATOM 606 C GLU A 39 23.416 1.170 2.398 1.00 0.00 C ATOM 607 O GLU A 39 23.681 2.246 2.932 1.00 0.00 O ATOM 608 CB GLU A 39 25.187 -0.504 3.000 1.00 0.00 C ATOM 609 CG GLU A 39 25.492 -0.884 1.569 1.00 0.00 C ATOM 610 CD GLU A 39 26.998 -0.989 1.359 1.00 0.00 C ATOM 611 OE1 GLU A 39 27.667 -1.478 2.253 1.00 0.00 O ATOM 612 OE2 GLU A 39 27.459 -0.581 0.305 1.00 0.00 O ATOM 0 H GLU A 39 23.355 -1.842 1.935 1.00 0.00 H new ATOM 0 HA GLU A 39 23.463 -0.029 4.174 1.00 0.00 H new ATOM 0 HB2 GLU A 39 25.804 0.342 3.304 1.00 0.00 H new ATOM 0 HB3 GLU A 39 25.428 -1.331 3.668 1.00 0.00 H new ATOM 0 HG2 GLU A 39 25.017 -1.835 1.329 1.00 0.00 H new ATOM 0 HG3 GLU A 39 25.074 -0.140 0.891 1.00 0.00 H new ATOM 619 N PHE A 40 22.889 1.083 1.172 1.00 0.00 N ATOM 620 CA PHE A 40 22.598 2.285 0.402 1.00 0.00 C ATOM 621 C PHE A 40 21.496 3.121 1.046 1.00 0.00 C ATOM 622 O PHE A 40 21.625 4.337 1.181 1.00 0.00 O ATOM 623 CB PHE A 40 22.181 1.874 -1.022 1.00 0.00 C ATOM 624 CG PHE A 40 23.230 2.283 -2.032 1.00 0.00 C ATOM 625 CD1 PHE A 40 23.600 3.626 -2.138 1.00 0.00 C ATOM 626 CD2 PHE A 40 23.832 1.321 -2.851 1.00 0.00 C ATOM 627 CE1 PHE A 40 24.574 4.013 -3.064 1.00 0.00 C ATOM 628 CE2 PHE A 40 24.807 1.706 -3.780 1.00 0.00 C ATOM 629 CZ PHE A 40 25.179 3.053 -3.886 1.00 0.00 C ATOM 0 H PHE A 40 22.660 0.207 0.703 1.00 0.00 H new ATOM 0 HA PHE A 40 23.497 2.901 0.373 1.00 0.00 H new ATOM 0 HB2 PHE A 40 22.031 0.795 -1.064 1.00 0.00 H new ATOM 0 HB3 PHE A 40 21.228 2.338 -1.274 1.00 0.00 H new ATOM 0 HD1 PHE A 40 23.134 4.366 -1.504 1.00 0.00 H new ATOM 0 HD2 PHE A 40 23.545 0.283 -2.767 1.00 0.00 H new ATOM 0 HE1 PHE A 40 24.860 5.051 -3.145 1.00 0.00 H new ATOM 0 HE2 PHE A 40 25.272 0.965 -4.414 1.00 0.00 H new ATOM 0 HZ PHE A 40 25.932 3.351 -4.601 1.00 0.00 H new ATOM 639 N LYS A 41 20.408 2.465 1.414 1.00 0.00 N ATOM 640 CA LYS A 41 19.287 3.168 2.009 1.00 0.00 C ATOM 641 C LYS A 41 19.686 3.780 3.343 1.00 0.00 C ATOM 642 O LYS A 41 19.214 4.854 3.717 1.00 0.00 O ATOM 643 CB LYS A 41 18.117 2.216 2.196 1.00 0.00 C ATOM 644 CG LYS A 41 18.533 1.040 3.097 1.00 0.00 C ATOM 645 CD LYS A 41 17.777 1.111 4.435 1.00 0.00 C ATOM 646 CE LYS A 41 18.150 -0.086 5.309 1.00 0.00 C ATOM 647 NZ LYS A 41 17.199 -1.201 5.043 1.00 0.00 N ATOM 0 H LYS A 41 20.279 1.458 1.312 1.00 0.00 H new ATOM 0 HA LYS A 41 18.986 3.973 1.339 1.00 0.00 H new ATOM 0 HB2 LYS A 41 17.275 2.745 2.641 1.00 0.00 H new ATOM 0 HB3 LYS A 41 17.783 1.843 1.228 1.00 0.00 H new ATOM 0 HG2 LYS A 41 18.318 0.095 2.598 1.00 0.00 H new ATOM 0 HG3 LYS A 41 19.608 1.070 3.275 1.00 0.00 H new ATOM 0 HD2 LYS A 41 18.021 2.039 4.952 1.00 0.00 H new ATOM 0 HD3 LYS A 41 16.702 1.120 4.255 1.00 0.00 H new ATOM 0 HE2 LYS A 41 19.171 -0.404 5.095 1.00 0.00 H new ATOM 0 HE3 LYS A 41 18.117 0.193 6.362 1.00 0.00 H new ATOM 0 HZ1 LYS A 41 17.406 -1.994 5.683 1.00 0.00 H new ATOM 0 HZ2 LYS A 41 16.225 -0.872 5.202 1.00 0.00 H new ATOM 0 HZ3 LYS A 41 17.301 -1.516 4.057 1.00 0.00 H new ATOM 661 N SER A 42 20.561 3.084 4.054 1.00 0.00 N ATOM 662 CA SER A 42 21.031 3.551 5.346 1.00 0.00 C ATOM 663 C SER A 42 21.825 4.839 5.175 1.00 0.00 C ATOM 664 O SER A 42 21.697 5.771 5.968 1.00 0.00 O ATOM 665 CB SER A 42 21.913 2.485 5.989 1.00 0.00 C ATOM 666 OG SER A 42 21.106 1.389 6.404 1.00 0.00 O ATOM 0 H SER A 42 20.959 2.193 3.756 1.00 0.00 H new ATOM 0 HA SER A 42 20.172 3.744 5.989 1.00 0.00 H new ATOM 0 HB2 SER A 42 22.668 2.146 5.280 1.00 0.00 H new ATOM 0 HB3 SER A 42 22.444 2.904 6.844 1.00 0.00 H new ATOM 0 HG SER A 42 21.005 0.757 5.661 1.00 0.00 H new ATOM 672 N ALA A 43 22.633 4.891 4.119 1.00 0.00 N ATOM 673 CA ALA A 43 23.428 6.078 3.834 1.00 0.00 C ATOM 674 C ALA A 43 22.523 7.212 3.361 1.00 0.00 C ATOM 675 O ALA A 43 22.709 8.371 3.728 1.00 0.00 O ATOM 676 CB ALA A 43 24.476 5.764 2.763 1.00 0.00 C ATOM 0 H ALA A 43 22.753 4.129 3.451 1.00 0.00 H new ATOM 0 HA ALA A 43 23.937 6.388 4.746 1.00 0.00 H new ATOM 0 HB1 ALA A 43 25.065 6.658 2.557 1.00 0.00 H new ATOM 0 HB2 ALA A 43 25.133 4.970 3.119 1.00 0.00 H new ATOM 0 HB3 ALA A 43 23.977 5.440 1.850 1.00 0.00 H new ATOM 682 N THR A 44 21.536 6.857 2.552 1.00 0.00 N ATOM 683 CA THR A 44 20.585 7.822 2.032 1.00 0.00 C ATOM 684 C THR A 44 19.771 8.449 3.160 1.00 0.00 C ATOM 685 O THR A 44 19.535 9.657 3.176 1.00 0.00 O ATOM 686 CB THR A 44 19.661 7.115 1.038 1.00 0.00 C ATOM 687 OG1 THR A 44 20.319 6.976 -0.215 1.00 0.00 O ATOM 688 CG2 THR A 44 18.362 7.895 0.867 1.00 0.00 C ATOM 0 H THR A 44 21.374 5.899 2.241 1.00 0.00 H new ATOM 0 HA THR A 44 21.125 8.625 1.530 1.00 0.00 H new ATOM 0 HB THR A 44 19.419 6.126 1.426 1.00 0.00 H new ATOM 0 HG1 THR A 44 19.725 6.521 -0.848 1.00 0.00 H new ATOM 0 HG21 THR A 44 17.718 7.377 0.157 1.00 0.00 H new ATOM 0 HG22 THR A 44 17.854 7.972 1.829 1.00 0.00 H new ATOM 0 HG23 THR A 44 18.584 8.895 0.493 1.00 0.00 H new ATOM 696 N LYS A 45 19.331 7.615 4.087 1.00 0.00 N ATOM 697 CA LYS A 45 18.526 8.089 5.199 1.00 0.00 C ATOM 698 C LYS A 45 19.248 9.221 5.910 1.00 0.00 C ATOM 699 O LYS A 45 18.623 10.130 6.457 1.00 0.00 O ATOM 700 CB LYS A 45 18.259 6.944 6.178 1.00 0.00 C ATOM 701 CG LYS A 45 17.640 7.486 7.497 1.00 0.00 C ATOM 702 CD LYS A 45 18.716 7.592 8.592 1.00 0.00 C ATOM 703 CE LYS A 45 18.882 6.239 9.289 1.00 0.00 C ATOM 704 NZ LYS A 45 17.710 5.990 10.176 1.00 0.00 N ATOM 0 H LYS A 45 19.516 6.612 4.092 1.00 0.00 H new ATOM 0 HA LYS A 45 17.573 8.456 4.818 1.00 0.00 H new ATOM 0 HB2 LYS A 45 17.583 6.220 5.723 1.00 0.00 H new ATOM 0 HB3 LYS A 45 19.189 6.419 6.395 1.00 0.00 H new ATOM 0 HG2 LYS A 45 17.194 8.465 7.321 1.00 0.00 H new ATOM 0 HG3 LYS A 45 16.839 6.825 7.828 1.00 0.00 H new ATOM 0 HD2 LYS A 45 19.664 7.904 8.154 1.00 0.00 H new ATOM 0 HD3 LYS A 45 18.434 8.354 9.319 1.00 0.00 H new ATOM 0 HE2 LYS A 45 18.966 5.444 8.548 1.00 0.00 H new ATOM 0 HE3 LYS A 45 19.802 6.229 9.873 1.00 0.00 H new ATOM 0 HZ1 LYS A 45 17.979 5.324 10.928 1.00 0.00 H new ATOM 0 HZ2 LYS A 45 17.400 6.887 10.602 1.00 0.00 H new ATOM 0 HZ3 LYS A 45 16.932 5.585 9.617 1.00 0.00 H new ATOM 718 N SER A 46 20.569 9.153 5.906 1.00 0.00 N ATOM 719 CA SER A 46 21.371 10.171 6.556 1.00 0.00 C ATOM 720 C SER A 46 21.409 11.448 5.717 1.00 0.00 C ATOM 721 O SER A 46 21.497 12.552 6.257 1.00 0.00 O ATOM 722 CB SER A 46 22.784 9.639 6.777 1.00 0.00 C ATOM 723 OG SER A 46 22.808 8.828 7.945 1.00 0.00 O ATOM 0 H SER A 46 21.105 8.407 5.462 1.00 0.00 H new ATOM 0 HA SER A 46 20.922 10.414 7.519 1.00 0.00 H new ATOM 0 HB2 SER A 46 23.105 9.059 5.912 1.00 0.00 H new ATOM 0 HB3 SER A 46 23.484 10.468 6.882 1.00 0.00 H new ATOM 0 HG SER A 46 23.715 8.485 8.086 1.00 0.00 H new