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+ -179:sc= -1.36 (180deg=-1.43) USER MOD Single : A 42 SER OG : rot 180:sc= 0 USER MOD Single : A 44 THR OG1 : rot 180:sc= 0 USER MOD Single : A 45 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 46 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 124 N GLY A 9 -0.488 -17.189 -11.263 1.00 0.00 N ATOM 125 CA GLY A 9 0.054 -16.981 -12.601 1.00 0.00 C ATOM 126 C GLY A 9 1.505 -16.517 -12.531 1.00 0.00 C ATOM 127 O GLY A 9 2.291 -16.763 -13.445 1.00 0.00 O ATOM 0 HA2 GLY A 9 -0.009 -17.907 -13.172 1.00 0.00 H new ATOM 0 HA3 GLY A 9 -0.545 -16.239 -13.130 1.00 0.00 H new ATOM 131 N LEU A 10 1.854 -15.836 -11.438 1.00 0.00 N ATOM 132 CA LEU A 10 3.209 -15.337 -11.262 1.00 0.00 C ATOM 133 C LEU A 10 4.210 -16.486 -11.218 1.00 0.00 C ATOM 134 O LEU A 10 5.301 -16.384 -11.773 1.00 0.00 O ATOM 135 CB LEU A 10 3.300 -14.515 -9.975 1.00 0.00 C ATOM 136 CG LEU A 10 4.733 -13.934 -9.805 1.00 0.00 C ATOM 137 CD1 LEU A 10 4.660 -12.534 -9.183 1.00 0.00 C ATOM 138 CD2 LEU A 10 5.579 -14.827 -8.883 1.00 0.00 C ATOM 0 H LEU A 10 1.219 -15.621 -10.669 1.00 0.00 H new ATOM 0 HA LEU A 10 3.454 -14.701 -12.113 1.00 0.00 H new ATOM 0 HB2 LEU A 10 2.572 -13.704 -10.001 1.00 0.00 H new ATOM 0 HB3 LEU A 10 3.050 -15.140 -9.118 1.00 0.00 H new ATOM 0 HG LEU A 10 5.194 -13.888 -10.792 1.00 0.00 H new ATOM 0 HD11 LEU A 10 5.667 -12.134 -9.067 1.00 0.00 H new ATOM 0 HD12 LEU A 10 4.081 -11.877 -9.832 1.00 0.00 H new ATOM 0 HD13 LEU A 10 4.179 -12.594 -8.207 1.00 0.00 H new ATOM 0 HD21 LEU A 10 6.577 -14.401 -8.779 1.00 0.00 H new ATOM 0 HD22 LEU A 10 5.107 -14.888 -7.903 1.00 0.00 H new ATOM 0 HD23 LEU A 10 5.654 -15.826 -9.313 1.00 0.00 H new ATOM 150 N ILE A 11 3.839 -17.569 -10.543 1.00 0.00 N ATOM 151 CA ILE A 11 4.725 -18.722 -10.418 1.00 0.00 C ATOM 152 C ILE A 11 5.057 -19.299 -11.788 1.00 0.00 C ATOM 153 O ILE A 11 6.212 -19.580 -12.069 1.00 0.00 O ATOM 154 CB ILE A 11 4.050 -19.791 -9.526 1.00 0.00 C ATOM 155 CG1 ILE A 11 4.214 -19.415 -8.049 1.00 0.00 C ATOM 156 CG2 ILE A 11 4.680 -21.169 -9.759 1.00 0.00 C ATOM 157 CD1 ILE A 11 3.759 -17.975 -7.821 1.00 0.00 C ATOM 0 H ILE A 11 2.938 -17.673 -10.077 1.00 0.00 H new ATOM 0 HA ILE A 11 5.660 -18.405 -9.955 1.00 0.00 H new ATOM 0 HB ILE A 11 2.992 -19.832 -9.787 1.00 0.00 H new ATOM 0 HG12 ILE A 11 3.630 -20.092 -7.426 1.00 0.00 H new ATOM 0 HG13 ILE A 11 5.256 -19.527 -7.751 1.00 0.00 H new ATOM 0 HG21 ILE A 11 4.190 -21.905 -9.122 1.00 0.00 H new ATOM 0 HG22 ILE A 11 4.556 -21.454 -10.804 1.00 0.00 H new ATOM 0 HG23 ILE A 11 5.742 -21.129 -9.517 1.00 0.00 H new ATOM 0 HD11 ILE A 11 3.879 -17.718 -6.769 1.00 0.00 H new ATOM 0 HD12 ILE A 11 4.362 -17.302 -8.431 1.00 0.00 H new ATOM 0 HD13 ILE A 11 2.710 -17.876 -8.101 1.00 0.00 H new ATOM 169 N LEU A 12 4.056 -19.460 -12.638 1.00 0.00 N ATOM 170 CA LEU A 12 4.289 -20.007 -13.964 1.00 0.00 C ATOM 171 C LEU A 12 5.261 -19.119 -14.726 1.00 0.00 C ATOM 172 O LEU A 12 6.192 -19.610 -15.355 1.00 0.00 O ATOM 173 CB LEU A 12 2.963 -20.086 -14.711 1.00 0.00 C ATOM 174 CG LEU A 12 3.151 -20.766 -16.072 1.00 0.00 C ATOM 175 CD1 LEU A 12 3.583 -22.233 -15.882 1.00 0.00 C ATOM 176 CD2 LEU A 12 1.824 -20.706 -16.836 1.00 0.00 C ATOM 0 H LEU A 12 3.085 -19.223 -12.437 1.00 0.00 H new ATOM 0 HA LEU A 12 4.719 -21.005 -13.878 1.00 0.00 H new ATOM 0 HB2 LEU A 12 2.237 -20.642 -14.117 1.00 0.00 H new ATOM 0 HB3 LEU A 12 2.558 -19.084 -14.852 1.00 0.00 H new ATOM 0 HG LEU A 12 3.929 -20.251 -16.635 1.00 0.00 H new ATOM 0 HD11 LEU A 12 3.713 -22.703 -16.857 1.00 0.00 H new ATOM 0 HD12 LEU A 12 4.525 -22.267 -15.335 1.00 0.00 H new ATOM 0 HD13 LEU A 12 2.817 -22.768 -15.320 1.00 0.00 H new ATOM 0 HD21 LEU A 12 1.941 -21.186 -17.807 1.00 0.00 H new ATOM 0 HD22 LEU A 12 1.052 -21.224 -16.266 1.00 0.00 H new ATOM 0 HD23 LEU A 12 1.533 -19.665 -16.979 1.00 0.00 H new ATOM 188 N ILE A 13 5.049 -17.813 -14.633 1.00 0.00 N ATOM 189 CA ILE A 13 5.921 -16.843 -15.289 1.00 0.00 C ATOM 190 C ILE A 13 7.312 -16.881 -14.682 1.00 0.00 C ATOM 191 O ILE A 13 8.314 -16.787 -15.391 1.00 0.00 O ATOM 192 CB ILE A 13 5.330 -15.427 -15.142 1.00 0.00 C ATOM 193 CG1 ILE A 13 4.206 -15.233 -16.169 1.00 0.00 C ATOM 194 CG2 ILE A 13 6.422 -14.364 -15.354 1.00 0.00 C ATOM 195 CD1 ILE A 13 3.441 -13.945 -15.860 1.00 0.00 C ATOM 0 H ILE A 13 4.279 -17.398 -14.108 1.00 0.00 H new ATOM 0 HA ILE A 13 5.993 -17.100 -16.346 1.00 0.00 H new ATOM 0 HB ILE A 13 4.927 -15.314 -14.135 1.00 0.00 H new ATOM 0 HG12 ILE A 13 4.623 -15.187 -17.175 1.00 0.00 H new ATOM 0 HG13 ILE A 13 3.527 -16.085 -16.145 1.00 0.00 H new ATOM 0 HG21 ILE A 13 5.988 -13.370 -15.247 1.00 0.00 H new ATOM 0 HG22 ILE A 13 7.209 -14.498 -14.612 1.00 0.00 H new ATOM 0 HG23 ILE A 13 6.844 -14.470 -16.354 1.00 0.00 H new ATOM 0 HD11 ILE A 13 2.644 -13.811 -16.591 1.00 0.00 H new ATOM 0 HD12 ILE A 13 3.010 -14.009 -14.861 1.00 0.00 H new ATOM 0 HD13 ILE A 13 4.123 -13.096 -15.907 1.00 0.00 H new ATOM 207 N PHE A 14 7.365 -16.970 -13.369 1.00 0.00 N ATOM 208 CA PHE A 14 8.632 -16.961 -12.684 1.00 0.00 C ATOM 209 C PHE A 14 9.505 -18.104 -13.193 1.00 0.00 C ATOM 210 O PHE A 14 10.706 -17.942 -13.406 1.00 0.00 O ATOM 211 CB PHE A 14 8.394 -17.084 -11.181 1.00 0.00 C ATOM 212 CG PHE A 14 9.520 -16.425 -10.415 1.00 0.00 C ATOM 213 CD1 PHE A 14 10.754 -17.067 -10.278 1.00 0.00 C ATOM 214 CD2 PHE A 14 9.321 -15.161 -9.848 1.00 0.00 C ATOM 215 CE1 PHE A 14 11.791 -16.440 -9.573 1.00 0.00 C ATOM 216 CE2 PHE A 14 10.355 -14.537 -9.143 1.00 0.00 C ATOM 217 CZ PHE A 14 11.591 -15.176 -9.006 1.00 0.00 C ATOM 0 H PHE A 14 6.549 -17.049 -12.762 1.00 0.00 H new ATOM 0 HA PHE A 14 9.152 -16.023 -12.881 1.00 0.00 H new ATOM 0 HB2 PHE A 14 7.444 -16.618 -10.917 1.00 0.00 H new ATOM 0 HB3 PHE A 14 8.322 -18.135 -10.902 1.00 0.00 H new ATOM 0 HD1 PHE A 14 10.908 -18.043 -10.714 1.00 0.00 H new ATOM 0 HD2 PHE A 14 8.367 -14.666 -9.955 1.00 0.00 H new ATOM 0 HE1 PHE A 14 12.746 -16.933 -9.467 1.00 0.00 H new ATOM 0 HE2 PHE A 14 10.199 -13.562 -8.705 1.00 0.00 H new ATOM 0 HZ PHE A 14 12.391 -14.695 -8.463 1.00 0.00 H new ATOM 227 N VAL A 15 8.878 -19.254 -13.381 1.00 0.00 N ATOM 228 CA VAL A 15 9.573 -20.441 -13.862 1.00 0.00 C ATOM 229 C VAL A 15 10.242 -20.144 -15.196 1.00 0.00 C ATOM 230 O VAL A 15 11.375 -20.543 -15.442 1.00 0.00 O ATOM 231 CB VAL A 15 8.566 -21.577 -14.032 1.00 0.00 C ATOM 232 CG1 VAL A 15 9.318 -22.878 -14.359 1.00 0.00 C ATOM 233 CG2 VAL A 15 7.733 -21.735 -12.733 1.00 0.00 C ATOM 0 H VAL A 15 7.883 -19.393 -13.207 1.00 0.00 H new ATOM 0 HA VAL A 15 10.336 -20.733 -13.141 1.00 0.00 H new ATOM 0 HB VAL A 15 7.885 -21.350 -14.852 1.00 0.00 H new ATOM 0 HG11 VAL A 15 8.602 -23.691 -14.481 1.00 0.00 H new ATOM 0 HG12 VAL A 15 9.882 -22.750 -15.283 1.00 0.00 H new ATOM 0 HG13 VAL A 15 10.003 -23.117 -13.545 1.00 0.00 H new ATOM 0 HG21 VAL A 15 7.016 -22.546 -12.857 1.00 0.00 H new ATOM 0 HG22 VAL A 15 8.398 -21.963 -11.900 1.00 0.00 H new ATOM 0 HG23 VAL A 15 7.199 -20.807 -12.528 1.00 0.00 H new ATOM 243 N ILE A 16 9.534 -19.438 -16.055 1.00 0.00 N ATOM 244 CA ILE A 16 10.083 -19.094 -17.367 1.00 0.00 C ATOM 245 C ILE A 16 11.448 -18.440 -17.210 1.00 0.00 C ATOM 246 O ILE A 16 12.340 -18.642 -18.022 1.00 0.00 O ATOM 247 CB ILE A 16 9.151 -18.133 -18.095 1.00 0.00 C ATOM 248 CG1 ILE A 16 7.734 -18.712 -18.126 1.00 0.00 C ATOM 249 CG2 ILE A 16 9.655 -17.897 -19.519 1.00 0.00 C ATOM 250 CD1 ILE A 16 7.729 -20.116 -18.748 1.00 0.00 C ATOM 0 H ILE A 16 8.591 -19.092 -15.880 1.00 0.00 H new ATOM 0 HA ILE A 16 10.183 -20.011 -17.947 1.00 0.00 H new ATOM 0 HB ILE A 16 9.133 -17.180 -17.566 1.00 0.00 H new ATOM 0 HG12 ILE A 16 7.333 -18.757 -17.113 1.00 0.00 H new ATOM 0 HG13 ILE A 16 7.080 -18.054 -18.699 1.00 0.00 H new ATOM 0 HG21 ILE A 16 8.984 -17.209 -20.033 1.00 0.00 H new ATOM 0 HG22 ILE A 16 10.657 -17.469 -19.484 1.00 0.00 H new ATOM 0 HG23 ILE A 16 9.684 -18.845 -20.056 1.00 0.00 H new ATOM 0 HD11 ILE A 16 6.711 -20.506 -18.759 1.00 0.00 H new ATOM 0 HD12 ILE A 16 8.108 -20.063 -19.769 1.00 0.00 H new ATOM 0 HD13 ILE A 16 8.364 -20.777 -18.159 1.00 0.00 H new ATOM 262 N ALA A 17 11.599 -17.653 -16.163 1.00 0.00 N ATOM 263 CA ALA A 17 12.867 -16.977 -15.900 1.00 0.00 C ATOM 264 C ALA A 17 13.906 -17.983 -15.399 1.00 0.00 C ATOM 265 O ALA A 17 15.105 -17.821 -15.608 1.00 0.00 O ATOM 266 CB ALA A 17 12.639 -15.854 -14.868 1.00 0.00 C ATOM 0 H ALA A 17 10.866 -17.462 -15.479 1.00 0.00 H new ATOM 0 HA ALA A 17 13.247 -16.535 -16.821 1.00 0.00 H new ATOM 0 HB1 ALA A 17 13.583 -15.346 -14.668 1.00 0.00 H new ATOM 0 HB2 ALA A 17 11.918 -15.138 -15.263 1.00 0.00 H new ATOM 0 HB3 ALA A 17 12.255 -16.283 -13.943 1.00 0.00 H new ATOM 272 N LEU A 18 13.432 -19.002 -14.710 1.00 0.00 N ATOM 273 CA LEU A 18 14.306 -20.019 -14.156 1.00 0.00 C ATOM 274 C LEU A 18 14.969 -20.861 -15.237 1.00 0.00 C ATOM 275 O LEU A 18 16.145 -21.206 -15.126 1.00 0.00 O ATOM 276 CB LEU A 18 13.498 -20.915 -13.227 1.00 0.00 C ATOM 277 CG LEU A 18 12.909 -20.125 -12.049 1.00 0.00 C ATOM 278 CD1 LEU A 18 12.493 -21.110 -10.974 1.00 0.00 C ATOM 279 CD2 LEU A 18 13.920 -19.151 -11.460 1.00 0.00 C ATOM 0 H LEU A 18 12.441 -19.149 -14.519 1.00 0.00 H new ATOM 0 HA LEU A 18 15.102 -19.516 -13.606 1.00 0.00 H new ATOM 0 HB2 LEU A 18 12.692 -21.388 -13.788 1.00 0.00 H new ATOM 0 HB3 LEU A 18 14.134 -21.714 -12.848 1.00 0.00 H new ATOM 0 HG LEU A 18 12.058 -19.548 -12.411 1.00 0.00 H new ATOM 0 HD11 LEU A 18 12.072 -20.568 -10.127 1.00 0.00 H new ATOM 0 HD12 LEU A 18 11.745 -21.793 -11.376 1.00 0.00 H new ATOM 0 HD13 LEU A 18 13.363 -21.678 -10.644 1.00 0.00 H new ATOM 0 HD21 LEU A 18 13.465 -18.612 -10.629 1.00 0.00 H new ATOM 0 HD22 LEU A 18 14.790 -19.702 -11.102 1.00 0.00 H new ATOM 0 HD23 LEU A 18 14.231 -18.441 -12.227 1.00 0.00 H new ATOM 291 N ILE A 19 14.222 -21.205 -16.269 1.00 0.00 N ATOM 292 CA ILE A 19 14.782 -22.027 -17.331 1.00 0.00 C ATOM 293 C ILE A 19 16.009 -21.328 -17.916 1.00 0.00 C ATOM 294 O ILE A 19 17.049 -21.945 -18.148 1.00 0.00 O ATOM 295 CB ILE A 19 13.710 -22.300 -18.410 1.00 0.00 C ATOM 296 CG1 ILE A 19 13.661 -21.148 -19.436 1.00 0.00 C ATOM 297 CG2 ILE A 19 12.345 -22.437 -17.725 1.00 0.00 C ATOM 298 CD1 ILE A 19 12.390 -21.242 -20.289 1.00 0.00 C ATOM 0 H ILE A 19 13.246 -20.936 -16.397 1.00 0.00 H new ATOM 0 HA ILE A 19 15.096 -22.991 -16.931 1.00 0.00 H new ATOM 0 HB ILE A 19 13.962 -23.219 -18.939 1.00 0.00 H new ATOM 0 HG12 ILE A 19 13.688 -20.190 -18.917 1.00 0.00 H new ATOM 0 HG13 ILE A 19 14.541 -21.187 -20.078 1.00 0.00 H new ATOM 0 HG21 ILE A 19 11.579 -22.630 -18.476 1.00 0.00 H new ATOM 0 HG22 ILE A 19 12.375 -23.265 -17.016 1.00 0.00 H new ATOM 0 HG23 ILE A 19 12.109 -21.514 -17.195 1.00 0.00 H new ATOM 0 HD11 ILE A 19 12.372 -20.422 -21.007 1.00 0.00 H new ATOM 0 HD12 ILE A 19 12.380 -22.192 -20.823 1.00 0.00 H new ATOM 0 HD13 ILE A 19 11.514 -21.179 -19.644 1.00 0.00 H new ATOM 310 N ILE A 20 15.867 -20.030 -18.119 1.00 0.00 N ATOM 311 CA ILE A 20 16.942 -19.204 -18.641 1.00 0.00 C ATOM 312 C ILE A 20 17.936 -18.871 -17.529 1.00 0.00 C ATOM 313 O ILE A 20 19.132 -19.133 -17.660 1.00 0.00 O ATOM 314 CB ILE A 20 16.356 -17.937 -19.271 1.00 0.00 C ATOM 315 CG1 ILE A 20 17.497 -17.002 -19.716 1.00 0.00 C ATOM 316 CG2 ILE A 20 15.409 -17.220 -18.292 1.00 0.00 C ATOM 317 CD1 ILE A 20 16.926 -15.633 -20.025 1.00 0.00 C ATOM 0 H ILE A 20 15.005 -19.519 -17.927 1.00 0.00 H new ATOM 0 HA ILE A 20 17.483 -19.750 -19.414 1.00 0.00 H new ATOM 0 HB ILE A 20 15.770 -18.220 -20.146 1.00 0.00 H new ATOM 0 HG12 ILE A 20 18.249 -16.927 -18.931 1.00 0.00 H new ATOM 0 HG13 ILE A 20 17.995 -17.409 -20.596 1.00 0.00 H new ATOM 0 HG21 ILE A 20 15.007 -16.324 -18.765 1.00 0.00 H new ATOM 0 HG22 ILE A 20 14.590 -17.887 -18.024 1.00 0.00 H new ATOM 0 HG23 ILE A 20 15.959 -16.941 -17.393 1.00 0.00 H new ATOM 0 HD11 ILE A 20 17.729 -14.967 -20.341 1.00 0.00 H new ATOM 0 HD12 ILE A 20 16.190 -15.718 -20.824 1.00 0.00 H new ATOM 0 HD13 ILE A 20 16.448 -15.228 -19.133 1.00 0.00 H new ATOM 329 N PHE A 21 17.446 -18.278 -16.442 1.00 0.00 N ATOM 330 CA PHE A 21 18.318 -17.906 -15.336 1.00 0.00 C ATOM 331 C PHE A 21 18.664 -19.115 -14.465 1.00 0.00 C ATOM 332 O PHE A 21 19.794 -19.604 -14.510 1.00 0.00 O ATOM 333 CB PHE A 21 17.675 -16.802 -14.493 1.00 0.00 C ATOM 334 CG PHE A 21 17.368 -15.596 -15.370 1.00 0.00 C ATOM 335 CD1 PHE A 21 18.391 -14.952 -16.090 1.00 0.00 C ATOM 336 CD2 PHE A 21 16.053 -15.124 -15.468 1.00 0.00 C ATOM 337 CE1 PHE A 21 18.093 -13.847 -16.896 1.00 0.00 C ATOM 338 CE2 PHE A 21 15.758 -14.020 -16.278 1.00 0.00 C ATOM 339 CZ PHE A 21 16.779 -13.383 -16.993 1.00 0.00 C ATOM 0 H PHE A 21 16.462 -18.048 -16.306 1.00 0.00 H new ATOM 0 HA PHE A 21 19.248 -17.525 -15.759 1.00 0.00 H new ATOM 0 HB2 PHE A 21 16.759 -17.171 -14.032 1.00 0.00 H new ATOM 0 HB3 PHE A 21 18.345 -16.513 -13.683 1.00 0.00 H new ATOM 0 HD1 PHE A 21 19.407 -15.311 -16.021 1.00 0.00 H new ATOM 0 HD2 PHE A 21 15.263 -15.613 -14.917 1.00 0.00 H new ATOM 0 HE1 PHE A 21 18.881 -13.352 -17.444 1.00 0.00 H new ATOM 0 HE2 PHE A 21 14.742 -13.660 -16.351 1.00 0.00 H new ATOM 0 HZ PHE A 21 16.551 -12.533 -17.619 1.00 0.00 H new ATOM 349 N GLY A 22 17.699 -19.605 -13.676 1.00 0.00 N ATOM 350 CA GLY A 22 17.937 -20.764 -12.810 1.00 0.00 C ATOM 351 C GLY A 22 17.768 -20.392 -11.332 1.00 0.00 C ATOM 352 O GLY A 22 18.132 -19.289 -10.926 1.00 0.00 O ATOM 0 H GLY A 22 16.756 -19.221 -13.620 1.00 0.00 H new ATOM 0 HA2 GLY A 22 17.243 -21.564 -13.069 1.00 0.00 H new ATOM 0 HA3 GLY A 22 18.943 -21.148 -12.979 1.00 0.00 H new ATOM 356 N PRO A 23 17.237 -21.282 -10.521 1.00 0.00 N ATOM 357 CA PRO A 23 17.039 -21.027 -9.063 1.00 0.00 C ATOM 358 C PRO A 23 18.364 -21.007 -8.319 1.00 0.00 C ATOM 359 O PRO A 23 18.434 -20.554 -7.179 1.00 0.00 O ATOM 360 CB PRO A 23 16.161 -22.193 -8.602 1.00 0.00 C ATOM 361 CG PRO A 23 16.489 -23.295 -9.547 1.00 0.00 C ATOM 362 CD PRO A 23 16.770 -22.629 -10.891 1.00 0.00 C ATOM 0 HA PRO A 23 16.584 -20.056 -8.867 1.00 0.00 H new ATOM 0 HB2 PRO A 23 16.381 -22.474 -7.572 1.00 0.00 H new ATOM 0 HB3 PRO A 23 15.103 -21.935 -8.643 1.00 0.00 H new ATOM 0 HG2 PRO A 23 17.356 -23.859 -9.203 1.00 0.00 H new ATOM 0 HG3 PRO A 23 15.661 -24.000 -9.627 1.00 0.00 H new ATOM 0 HD2 PRO A 23 17.525 -23.173 -11.458 1.00 0.00 H new ATOM 0 HD3 PRO A 23 15.875 -22.586 -11.512 1.00 0.00 H new ATOM 422 N PRO A 27 20.231 -17.064 -5.589 1.00 0.00 N ATOM 423 CA PRO A 27 21.105 -17.026 -4.384 1.00 0.00 C ATOM 424 C PRO A 27 22.332 -16.113 -4.608 1.00 0.00 C ATOM 425 O PRO A 27 22.607 -15.213 -3.811 1.00 0.00 O ATOM 426 CB PRO A 27 21.543 -18.504 -4.219 1.00 0.00 C ATOM 427 CG PRO A 27 20.706 -19.328 -5.168 1.00 0.00 C ATOM 428 CD PRO A 27 19.661 -18.401 -5.763 1.00 0.00 C ATOM 0 HA PRO A 27 20.598 -16.624 -3.506 1.00 0.00 H new ATOM 0 HB2 PRO A 27 22.603 -18.618 -4.444 1.00 0.00 H new ATOM 0 HB3 PRO A 27 21.397 -18.836 -3.191 1.00 0.00 H new ATOM 0 HG2 PRO A 27 21.327 -19.762 -5.952 1.00 0.00 H new ATOM 0 HG3 PRO A 27 20.231 -20.157 -4.642 1.00 0.00 H new ATOM 0 HD2 PRO A 27 19.482 -18.625 -6.815 1.00 0.00 H new ATOM 0 HD3 PRO A 27 18.704 -18.497 -5.250 1.00 0.00 H new ATOM 436 N GLU A 28 23.059 -16.348 -5.698 1.00 0.00 N ATOM 437 CA GLU A 28 24.235 -15.542 -6.006 1.00 0.00 C ATOM 438 C GLU A 28 23.856 -14.080 -6.222 1.00 0.00 C ATOM 439 O GLU A 28 24.527 -13.169 -5.729 1.00 0.00 O ATOM 440 CB GLU A 28 24.930 -16.113 -7.244 1.00 0.00 C ATOM 441 CG GLU A 28 26.102 -15.217 -7.602 1.00 0.00 C ATOM 442 CD GLU A 28 26.963 -15.835 -8.700 1.00 0.00 C ATOM 443 OE1 GLU A 28 26.527 -16.801 -9.302 1.00 0.00 O ATOM 444 OE2 GLU A 28 28.051 -15.327 -8.924 1.00 0.00 O ATOM 0 H GLU A 28 22.856 -17.083 -6.376 1.00 0.00 H new ATOM 0 HA GLU A 28 24.922 -15.579 -5.160 1.00 0.00 H new ATOM 0 HB2 GLU A 28 25.276 -17.128 -7.048 1.00 0.00 H new ATOM 0 HB3 GLU A 28 24.230 -16.170 -8.077 1.00 0.00 H new ATOM 0 HG2 GLU A 28 25.732 -14.246 -7.931 1.00 0.00 H new ATOM 0 HG3 GLU A 28 26.711 -15.042 -6.716 1.00 0.00 H new ATOM 451 N ILE A 29 22.783 -13.859 -6.950 1.00 0.00 N ATOM 452 CA ILE A 29 22.317 -12.506 -7.218 1.00 0.00 C ATOM 453 C ILE A 29 21.851 -11.836 -5.925 1.00 0.00 C ATOM 454 O ILE A 29 22.145 -10.668 -5.675 1.00 0.00 O ATOM 455 CB ILE A 29 21.164 -12.557 -8.209 1.00 0.00 C ATOM 456 CG1 ILE A 29 21.678 -13.030 -9.565 1.00 0.00 C ATOM 457 CG2 ILE A 29 20.544 -11.170 -8.357 1.00 0.00 C ATOM 458 CD1 ILE A 29 20.494 -13.434 -10.448 1.00 0.00 C ATOM 0 H ILE A 29 22.214 -14.595 -7.369 1.00 0.00 H new ATOM 0 HA ILE A 29 23.139 -11.925 -7.637 1.00 0.00 H new ATOM 0 HB ILE A 29 20.408 -13.251 -7.842 1.00 0.00 H new ATOM 0 HG12 ILE A 29 22.250 -12.236 -10.046 1.00 0.00 H new ATOM 0 HG13 ILE A 29 22.353 -13.876 -9.435 1.00 0.00 H new ATOM 0 HG21 ILE A 29 19.719 -11.214 -9.068 1.00 0.00 H new ATOM 0 HG22 ILE A 29 20.172 -10.833 -7.390 1.00 0.00 H new ATOM 0 HG23 ILE A 29 21.298 -10.471 -8.719 1.00 0.00 H new ATOM 0 HD11 ILE A 29 20.861 -13.772 -11.417 1.00 0.00 H new ATOM 0 HD12 ILE A 29 19.941 -14.241 -9.968 1.00 0.00 H new ATOM 0 HD13 ILE A 29 19.836 -12.577 -10.589 1.00 0.00 H new ATOM 470 N GLY A 30 21.113 -12.586 -5.115 1.00 0.00 N ATOM 471 CA GLY A 30 20.596 -12.058 -3.857 1.00 0.00 C ATOM 472 C GLY A 30 21.737 -11.622 -2.951 1.00 0.00 C ATOM 473 O GLY A 30 21.682 -10.558 -2.337 1.00 0.00 O ATOM 0 H GLY A 30 20.860 -13.556 -5.305 1.00 0.00 H new ATOM 0 HA2 GLY A 30 19.938 -11.212 -4.055 1.00 0.00 H new ATOM 0 HA3 GLY A 30 19.997 -12.818 -3.356 1.00 0.00 H new ATOM 477 N ARG A 31 22.770 -12.448 -2.878 1.00 0.00 N ATOM 478 CA ARG A 31 23.921 -12.137 -2.051 1.00 0.00 C ATOM 479 C ARG A 31 24.612 -10.887 -2.553 1.00 0.00 C ATOM 480 O ARG A 31 24.941 -9.987 -1.779 1.00 0.00 O ATOM 481 CB ARG A 31 24.905 -13.287 -2.151 1.00 0.00 C ATOM 482 CG ARG A 31 24.357 -14.505 -1.412 1.00 0.00 C ATOM 483 CD ARG A 31 25.127 -15.731 -1.849 1.00 0.00 C ATOM 484 NE ARG A 31 24.913 -16.831 -0.910 1.00 0.00 N ATOM 485 CZ ARG A 31 25.349 -18.060 -1.171 1.00 0.00 C ATOM 486 NH1 ARG A 31 25.964 -18.313 -2.293 1.00 0.00 N ATOM 487 NH2 ARG A 31 25.155 -19.017 -0.305 1.00 0.00 N ATOM 0 H ARG A 31 22.833 -13.334 -3.380 1.00 0.00 H new ATOM 0 HA ARG A 31 23.590 -11.981 -1.024 1.00 0.00 H new ATOM 0 HB2 ARG A 31 25.083 -13.535 -3.197 1.00 0.00 H new ATOM 0 HB3 ARG A 31 25.865 -12.994 -1.725 1.00 0.00 H new ATOM 0 HG2 ARG A 31 24.450 -14.366 -0.335 1.00 0.00 H new ATOM 0 HG3 ARG A 31 23.296 -14.630 -1.627 1.00 0.00 H new ATOM 0 HD2 ARG A 31 24.809 -16.030 -2.848 1.00 0.00 H new ATOM 0 HD3 ARG A 31 26.190 -15.498 -1.909 1.00 0.00 H new ATOM 0 HE ARG A 31 24.419 -16.652 -0.036 1.00 0.00 H new ATOM 0 HH11 ARG A 31 26.112 -17.567 -2.973 1.00 0.00 H new ATOM 0 HH12 ARG A 31 26.297 -19.257 -2.490 1.00 0.00 H new ATOM 0 HH21 ARG A 31 24.670 -18.822 0.571 1.00 0.00 H new ATOM 0 HH22 ARG A 31 25.489 -19.960 -0.504 1.00 0.00 H new ATOM 501 N ALA A 32 24.842 -10.850 -3.854 1.00 0.00 N ATOM 502 CA ALA A 32 25.514 -9.712 -4.451 1.00 0.00 C ATOM 503 C ALA A 32 24.683 -8.454 -4.245 1.00 0.00 C ATOM 504 O ALA A 32 25.186 -7.431 -3.781 1.00 0.00 O ATOM 505 CB ALA A 32 25.725 -9.949 -5.944 1.00 0.00 C ATOM 0 H ALA A 32 24.577 -11.585 -4.509 1.00 0.00 H new ATOM 0 HA ALA A 32 26.484 -9.586 -3.971 1.00 0.00 H new ATOM 0 HB1 ALA A 32 26.230 -9.088 -6.381 1.00 0.00 H new ATOM 0 HB2 ALA A 32 26.336 -10.840 -6.088 1.00 0.00 H new ATOM 0 HB3 ALA A 32 24.760 -10.089 -6.430 1.00 0.00 H new ATOM 511 N ALA A 33 23.399 -8.554 -4.566 1.00 0.00 N ATOM 512 CA ALA A 33 22.485 -7.436 -4.384 1.00 0.00 C ATOM 513 C ALA A 33 22.355 -7.140 -2.904 1.00 0.00 C ATOM 514 O ALA A 33 22.058 -6.018 -2.500 1.00 0.00 O ATOM 515 CB ALA A 33 21.101 -7.782 -4.943 1.00 0.00 C ATOM 0 H ALA A 33 22.969 -9.395 -4.952 1.00 0.00 H new ATOM 0 HA ALA A 33 22.878 -6.568 -4.914 1.00 0.00 H new ATOM 0 HB1 ALA A 33 20.429 -6.936 -4.799 1.00 0.00 H new ATOM 0 HB2 ALA A 33 21.183 -8.004 -6.007 1.00 0.00 H new ATOM 0 HB3 ALA A 33 20.705 -8.653 -4.421 1.00 0.00 H new ATOM 521 N GLY A 34 22.545 -8.181 -2.105 1.00 0.00 N ATOM 522 CA GLY A 34 22.412 -8.050 -0.672 1.00 0.00 C ATOM 523 C GLY A 34 23.309 -6.938 -0.140 1.00 0.00 C ATOM 524 O GLY A 34 22.893 -6.138 0.699 1.00 0.00 O ATOM 0 H GLY A 34 22.790 -9.117 -2.428 1.00 0.00 H new ATOM 0 HA2 GLY A 34 21.374 -7.838 -0.417 1.00 0.00 H new ATOM 0 HA3 GLY A 34 22.672 -8.993 -0.191 1.00 0.00 H new ATOM 528 N ARG A 35 24.540 -6.893 -0.637 1.00 0.00 N ATOM 529 CA ARG A 35 25.492 -5.872 -0.209 1.00 0.00 C ATOM 530 C ARG A 35 25.046 -4.496 -0.680 1.00 0.00 C ATOM 531 O ARG A 35 25.101 -3.519 0.065 1.00 0.00 O ATOM 532 CB ARG A 35 26.882 -6.189 -0.774 1.00 0.00 C ATOM 533 CG ARG A 35 27.129 -7.702 -0.719 1.00 0.00 C ATOM 534 CD ARG A 35 26.813 -8.235 0.684 1.00 0.00 C ATOM 535 NE ARG A 35 27.526 -9.482 0.929 1.00 0.00 N ATOM 536 CZ ARG A 35 27.197 -10.268 1.948 1.00 0.00 C ATOM 537 NH1 ARG A 35 26.223 -9.927 2.747 1.00 0.00 N ATOM 538 NH2 ARG A 35 27.847 -11.381 2.152 1.00 0.00 N ATOM 0 H ARG A 35 24.901 -7.546 -1.332 1.00 0.00 H new ATOM 0 HA ARG A 35 25.536 -5.870 0.880 1.00 0.00 H new ATOM 0 HB2 ARG A 35 26.956 -5.836 -1.802 1.00 0.00 H new ATOM 0 HB3 ARG A 35 27.647 -5.665 -0.201 1.00 0.00 H new ATOM 0 HG2 ARG A 35 26.507 -8.207 -1.458 1.00 0.00 H new ATOM 0 HG3 ARG A 35 28.166 -7.919 -0.974 1.00 0.00 H new ATOM 0 HD2 ARG A 35 27.095 -7.495 1.433 1.00 0.00 H new ATOM 0 HD3 ARG A 35 25.740 -8.397 0.785 1.00 0.00 H new ATOM 0 HE ARG A 35 28.289 -9.755 0.309 1.00 0.00 H new ATOM 0 HH11 ARG A 35 25.715 -9.057 2.589 1.00 0.00 H new ATOM 0 HH12 ARG A 35 25.970 -10.530 3.530 1.00 0.00 H new ATOM 0 HH21 ARG A 35 28.609 -11.648 1.529 1.00 0.00 H new ATOM 0 HH22 ARG A 35 27.593 -11.984 2.935 1.00 0.00 H new ATOM 552 N THR A 36 24.599 -4.442 -1.925 1.00 0.00 N ATOM 553 CA THR A 36 24.130 -3.200 -2.518 1.00 0.00 C ATOM 554 C THR A 36 22.890 -2.700 -1.786 1.00 0.00 C ATOM 555 O THR A 36 22.755 -1.515 -1.505 1.00 0.00 O ATOM 556 CB THR A 36 23.817 -3.450 -4.004 1.00 0.00 C ATOM 557 OG1 THR A 36 25.029 -3.460 -4.745 1.00 0.00 O ATOM 558 CG2 THR A 36 22.883 -2.369 -4.557 1.00 0.00 C ATOM 0 H THR A 36 24.551 -5.249 -2.547 1.00 0.00 H new ATOM 0 HA THR A 36 24.902 -2.435 -2.432 1.00 0.00 H new ATOM 0 HB THR A 36 23.317 -4.414 -4.097 1.00 0.00 H new ATOM 0 HG1 THR A 36 24.832 -3.621 -5.692 1.00 0.00 H new ATOM 0 HG21 THR A 36 22.678 -2.569 -5.609 1.00 0.00 H new ATOM 0 HG22 THR A 36 21.948 -2.375 -3.997 1.00 0.00 H new ATOM 0 HG23 THR A 36 23.358 -1.393 -4.459 1.00 0.00 H new ATOM 566 N LEU A 37 21.981 -3.608 -1.502 1.00 0.00 N ATOM 567 CA LEU A 37 20.755 -3.250 -0.822 1.00 0.00 C ATOM 568 C LEU A 37 21.019 -2.807 0.607 1.00 0.00 C ATOM 569 O LEU A 37 20.364 -1.905 1.130 1.00 0.00 O ATOM 570 CB LEU A 37 19.818 -4.430 -0.822 1.00 0.00 C ATOM 571 CG LEU A 37 19.375 -4.719 -2.268 1.00 0.00 C ATOM 572 CD1 LEU A 37 18.976 -6.187 -2.407 1.00 0.00 C ATOM 573 CD2 LEU A 37 18.165 -3.852 -2.647 1.00 0.00 C ATOM 0 H LEU A 37 22.068 -4.598 -1.731 1.00 0.00 H new ATOM 0 HA LEU A 37 20.303 -2.413 -1.355 1.00 0.00 H new ATOM 0 HB2 LEU A 37 20.313 -5.304 -0.398 1.00 0.00 H new ATOM 0 HB3 LEU A 37 18.950 -4.221 -0.197 1.00 0.00 H new ATOM 0 HG LEU A 37 20.211 -4.490 -2.929 1.00 0.00 H new ATOM 0 HD11 LEU A 37 18.664 -6.384 -3.433 1.00 0.00 H new ATOM 0 HD12 LEU A 37 19.828 -6.821 -2.159 1.00 0.00 H new ATOM 0 HD13 LEU A 37 18.151 -6.406 -1.729 1.00 0.00 H new ATOM 0 HD21 LEU A 37 17.867 -4.071 -3.672 1.00 0.00 H new ATOM 0 HD22 LEU A 37 17.336 -4.070 -1.974 1.00 0.00 H new ATOM 0 HD23 LEU A 37 18.432 -2.798 -2.564 1.00 0.00 H new ATOM 585 N LEU A 38 21.971 -3.473 1.231 1.00 0.00 N ATOM 586 CA LEU A 38 22.333 -3.190 2.607 1.00 0.00 C ATOM 587 C LEU A 38 22.756 -1.745 2.769 1.00 0.00 C ATOM 588 O LEU A 38 22.402 -1.098 3.742 1.00 0.00 O ATOM 589 CB LEU A 38 23.484 -4.124 2.998 1.00 0.00 C ATOM 590 CG LEU A 38 24.071 -3.736 4.353 1.00 0.00 C ATOM 591 CD1 LEU A 38 22.997 -3.843 5.430 1.00 0.00 C ATOM 592 CD2 LEU A 38 25.227 -4.677 4.668 1.00 0.00 C ATOM 0 H LEU A 38 22.513 -4.222 0.801 1.00 0.00 H new ATOM 0 HA LEU A 38 21.472 -3.355 3.254 1.00 0.00 H new ATOM 0 HB2 LEU A 38 23.125 -5.153 3.035 1.00 0.00 H new ATOM 0 HB3 LEU A 38 24.263 -4.085 2.236 1.00 0.00 H new ATOM 0 HG LEU A 38 24.431 -2.708 4.325 1.00 0.00 H new ATOM 0 HD11 LEU A 38 23.421 -3.565 6.395 1.00 0.00 H new ATOM 0 HD12 LEU A 38 22.172 -3.172 5.189 1.00 0.00 H new ATOM 0 HD13 LEU A 38 22.629 -4.868 5.477 1.00 0.00 H new ATOM 0 HD21 LEU A 38 25.658 -4.413 5.634 1.00 0.00 H new ATOM 0 HD22 LEU A 38 24.862 -5.703 4.702 1.00 0.00 H new ATOM 0 HD23 LEU A 38 25.989 -4.589 3.894 1.00 0.00 H new ATOM 604 N GLU A 39 23.522 -1.246 1.830 1.00 0.00 N ATOM 605 CA GLU A 39 23.970 0.131 1.906 1.00 0.00 C ATOM 606 C GLU A 39 22.828 1.068 1.522 1.00 0.00 C ATOM 607 O GLU A 39 22.855 2.256 1.842 1.00 0.00 O ATOM 608 CB GLU A 39 25.178 0.357 1.001 1.00 0.00 C ATOM 609 CG GLU A 39 24.859 -0.157 -0.382 1.00 0.00 C ATOM 610 CD GLU A 39 25.961 0.242 -1.359 1.00 0.00 C ATOM 611 OE1 GLU A 39 26.538 1.301 -1.169 1.00 0.00 O ATOM 612 OE2 GLU A 39 26.209 -0.512 -2.285 1.00 0.00 O ATOM 0 H GLU A 39 23.847 -1.761 1.012 1.00 0.00 H new ATOM 0 HA GLU A 39 24.274 0.345 2.931 1.00 0.00 H new ATOM 0 HB2 GLU A 39 25.425 1.418 0.961 1.00 0.00 H new ATOM 0 HB3 GLU A 39 26.051 -0.158 1.402 1.00 0.00 H new ATOM 0 HG2 GLU A 39 24.757 -1.242 -0.360 1.00 0.00 H new ATOM 0 HG3 GLU A 39 23.903 0.246 -0.716 1.00 0.00 H new ATOM 619 N PHE A 40 21.837 0.528 0.808 1.00 0.00 N ATOM 620 CA PHE A 40 20.705 1.333 0.359 1.00 0.00 C ATOM 621 C PHE A 40 19.884 1.854 1.533 1.00 0.00 C ATOM 622 O PHE A 40 19.548 3.037 1.595 1.00 0.00 O ATOM 623 CB PHE A 40 19.829 0.465 -0.562 1.00 0.00 C ATOM 624 CG PHE A 40 19.463 1.207 -1.824 1.00 0.00 C ATOM 625 CD1 PHE A 40 19.023 2.532 -1.753 1.00 0.00 C ATOM 626 CD2 PHE A 40 19.580 0.567 -3.063 1.00 0.00 C ATOM 627 CE1 PHE A 40 18.696 3.222 -2.927 1.00 0.00 C ATOM 628 CE2 PHE A 40 19.256 1.256 -4.237 1.00 0.00 C ATOM 629 CZ PHE A 40 18.813 2.584 -4.169 1.00 0.00 C ATOM 0 H PHE A 40 21.797 -0.453 0.532 1.00 0.00 H new ATOM 0 HA PHE A 40 21.079 2.203 -0.180 1.00 0.00 H new ATOM 0 HB2 PHE A 40 20.361 -0.451 -0.817 1.00 0.00 H new ATOM 0 HB3 PHE A 40 18.922 0.170 -0.034 1.00 0.00 H new ATOM 0 HD1 PHE A 40 18.935 3.023 -0.795 1.00 0.00 H new ATOM 0 HD2 PHE A 40 19.920 -0.457 -3.113 1.00 0.00 H new ATOM 0 HE1 PHE A 40 18.354 4.245 -2.875 1.00 0.00 H new ATOM 0 HE2 PHE A 40 19.347 0.765 -5.195 1.00 0.00 H new ATOM 0 HZ PHE A 40 18.562 3.116 -5.075 1.00 0.00 H new ATOM 639 N LYS A 41 19.550 0.960 2.447 1.00 0.00 N ATOM 640 CA LYS A 41 18.753 1.332 3.599 1.00 0.00 C ATOM 641 C LYS A 41 19.494 2.348 4.458 1.00 0.00 C ATOM 642 O LYS A 41 18.889 3.237 5.055 1.00 0.00 O ATOM 643 CB LYS A 41 18.426 0.092 4.420 1.00 0.00 C ATOM 644 CG LYS A 41 19.723 -0.567 4.935 1.00 0.00 C ATOM 645 CD LYS A 41 19.826 -0.404 6.462 1.00 0.00 C ATOM 646 CE LYS A 41 21.130 -1.023 6.966 1.00 0.00 C ATOM 647 NZ LYS A 41 20.930 -2.483 7.191 1.00 0.00 N ATOM 0 H LYS A 41 19.817 -0.024 2.413 1.00 0.00 H new ATOM 0 HA LYS A 41 17.826 1.788 3.251 1.00 0.00 H new ATOM 0 HB2 LYS A 41 17.789 0.363 5.262 1.00 0.00 H new ATOM 0 HB3 LYS A 41 17.866 -0.618 3.811 1.00 0.00 H new ATOM 0 HG2 LYS A 41 19.732 -1.625 4.673 1.00 0.00 H new ATOM 0 HG3 LYS A 41 20.588 -0.112 4.453 1.00 0.00 H new ATOM 0 HD2 LYS A 41 19.789 0.653 6.727 1.00 0.00 H new ATOM 0 HD3 LYS A 41 18.975 -0.884 6.946 1.00 0.00 H new ATOM 0 HE2 LYS A 41 21.927 -0.861 6.240 1.00 0.00 H new ATOM 0 HE3 LYS A 41 21.440 -0.540 7.893 1.00 0.00 H new ATOM 0 HZ1 LYS A 41 21.811 -2.903 7.550 1.00 0.00 H new ATOM 0 HZ2 LYS A 41 20.170 -2.626 7.886 1.00 0.00 H new ATOM 0 HZ3 LYS A 41 20.669 -2.940 6.294 1.00 0.00 H new ATOM 661 N SER A 42 20.806 2.202 4.508 1.00 0.00 N ATOM 662 CA SER A 42 21.638 3.101 5.289 1.00 0.00 C ATOM 663 C SER A 42 21.567 4.504 4.706 1.00 0.00 C ATOM 664 O SER A 42 21.509 5.491 5.439 1.00 0.00 O ATOM 665 CB SER A 42 23.077 2.610 5.269 1.00 0.00 C ATOM 666 OG SER A 42 23.188 1.433 6.057 1.00 0.00 O ATOM 0 H SER A 42 21.319 1.469 4.017 1.00 0.00 H new ATOM 0 HA SER A 42 21.278 3.122 6.318 1.00 0.00 H new ATOM 0 HB2 SER A 42 23.388 2.405 4.245 1.00 0.00 H new ATOM 0 HB3 SER A 42 23.741 3.383 5.655 1.00 0.00 H new ATOM 0 HG SER A 42 24.115 1.116 6.042 1.00 0.00 H new ATOM 672 N ALA A 43 21.548 4.581 3.380 1.00 0.00 N ATOM 673 CA ALA A 43 21.455 5.865 2.706 1.00 0.00 C ATOM 674 C ALA A 43 20.079 6.455 2.934 1.00 0.00 C ATOM 675 O ALA A 43 19.939 7.651 3.146 1.00 0.00 O ATOM 676 CB ALA A 43 21.709 5.696 1.205 1.00 0.00 C ATOM 0 H ALA A 43 21.595 3.775 2.757 1.00 0.00 H new ATOM 0 HA ALA A 43 22.210 6.537 3.113 1.00 0.00 H new ATOM 0 HB1 ALA A 43 21.636 6.666 0.712 1.00 0.00 H new ATOM 0 HB2 ALA A 43 22.706 5.283 1.049 1.00 0.00 H new ATOM 0 HB3 ALA A 43 20.966 5.019 0.784 1.00 0.00 H new ATOM 682 N THR A 44 19.072 5.591 2.903 1.00 0.00 N ATOM 683 CA THR A 44 17.702 6.008 3.109 1.00 0.00 C ATOM 684 C THR A 44 17.517 6.602 4.502 1.00 0.00 C ATOM 685 O THR A 44 16.856 7.618 4.665 1.00 0.00 O ATOM 686 CB THR A 44 16.791 4.792 2.930 1.00 0.00 C ATOM 687 OG1 THR A 44 16.617 4.528 1.546 1.00 0.00 O ATOM 688 CG2 THR A 44 15.438 5.040 3.586 1.00 0.00 C ATOM 0 H THR A 44 19.186 4.591 2.735 1.00 0.00 H new ATOM 0 HA THR A 44 17.446 6.779 2.382 1.00 0.00 H new ATOM 0 HB THR A 44 17.255 3.929 3.408 1.00 0.00 H new ATOM 0 HG1 THR A 44 16.035 3.748 1.432 1.00 0.00 H new ATOM 0 HG21 THR A 44 14.802 4.166 3.450 1.00 0.00 H new ATOM 0 HG22 THR A 44 15.578 5.224 4.651 1.00 0.00 H new ATOM 0 HG23 THR A 44 14.965 5.908 3.127 1.00 0.00 H new ATOM 696 N LYS A 45 18.093 5.950 5.496 1.00 0.00 N ATOM 697 CA LYS A 45 17.974 6.415 6.869 1.00 0.00 C ATOM 698 C LYS A 45 18.597 7.793 7.018 1.00 0.00 C ATOM 699 O LYS A 45 18.041 8.674 7.672 1.00 0.00 O ATOM 700 CB LYS A 45 18.669 5.424 7.801 1.00 0.00 C ATOM 701 CG LYS A 45 18.589 5.907 9.280 1.00 0.00 C ATOM 702 CD LYS A 45 19.992 6.177 9.837 1.00 0.00 C ATOM 703 CE LYS A 45 20.683 4.852 10.173 1.00 0.00 C ATOM 704 NZ LYS A 45 22.039 5.127 10.728 1.00 0.00 N ATOM 0 H LYS A 45 18.646 5.101 5.381 1.00 0.00 H new ATOM 0 HA LYS A 45 16.918 6.484 7.132 1.00 0.00 H new ATOM 0 HB2 LYS A 45 18.204 4.443 7.708 1.00 0.00 H new ATOM 0 HB3 LYS A 45 19.712 5.311 7.506 1.00 0.00 H new ATOM 0 HG2 LYS A 45 17.987 6.814 9.340 1.00 0.00 H new ATOM 0 HG3 LYS A 45 18.090 5.153 9.888 1.00 0.00 H new ATOM 0 HD2 LYS A 45 20.582 6.730 9.107 1.00 0.00 H new ATOM 0 HD3 LYS A 45 19.925 6.799 10.730 1.00 0.00 H new ATOM 0 HE2 LYS A 45 20.089 4.292 10.896 1.00 0.00 H new ATOM 0 HE3 LYS A 45 20.763 4.234 9.279 1.00 0.00 H new ATOM 0 HZ1 LYS A 45 22.509 4.228 10.957 1.00 0.00 H new ATOM 0 HZ2 LYS A 45 22.604 5.644 10.024 1.00 0.00 H new ATOM 0 HZ3 LYS A 45 21.951 5.701 11.591 1.00 0.00 H new ATOM 718 N SER A 46 19.756 7.969 6.416 1.00 0.00 N ATOM 719 CA SER A 46 20.443 9.245 6.485 1.00 0.00 C ATOM 720 C SER A 46 19.816 10.255 5.521 1.00 0.00 C ATOM 721 O SER A 46 19.762 11.452 5.803 1.00 0.00 O ATOM 722 CB SER A 46 21.915 9.037 6.157 1.00 0.00 C ATOM 723 OG SER A 46 22.592 8.567 7.316 1.00 0.00 O ATOM 0 H SER A 46 20.240 7.251 5.877 1.00 0.00 H new ATOM 0 HA SER A 46 20.348 9.647 7.494 1.00 0.00 H new ATOM 0 HB2 SER A 46 22.020 8.319 5.344 1.00 0.00 H new ATOM 0 HB3 SER A 46 22.359 9.972 5.816 1.00 0.00 H new ATOM 0 HG SER A 46 23.540 8.430 7.108 1.00 0.00 H new