USER MOD reduce.3.24.130724 H: found=0, std=0, add=146, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 148 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 721 TYR OH : rot 180:sc= 0 USER MOD Single : A 722 SER OG : rot 180:sc= 0 USER MOD Single : A 724 TYR OH : rot 180:sc= 0 USER MOD Single : A 729 TYR OH : rot 180:sc= 0 USER MOD Single : A 743 GLN : amide:sc= -1.72 X(o=-1.7,f=-2.2!) USER MOD Single : A 746 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 124 N LEU A 720 -11.212 4.722 -23.967 1.00 0.00 N ATOM 125 CA LEU A 720 -12.142 5.439 -23.103 1.00 0.00 C ATOM 126 C LEU A 720 -12.058 4.939 -21.664 1.00 0.00 C ATOM 127 O LEU A 720 -12.441 5.641 -20.729 1.00 0.00 O ATOM 128 CB LEU A 720 -13.572 5.292 -23.622 1.00 0.00 C ATOM 129 CG LEU A 720 -13.720 5.384 -25.144 1.00 0.00 C ATOM 130 CD1 LEU A 720 -13.799 3.994 -25.758 1.00 0.00 C ATOM 131 CD2 LEU A 720 -14.950 6.201 -25.511 1.00 0.00 C ATOM 0 HA LEU A 720 -11.863 6.493 -23.116 1.00 0.00 H new ATOM 0 HB2 LEU A 720 -13.966 4.331 -23.291 1.00 0.00 H new ATOM 0 HB3 LEU A 720 -14.190 6.064 -23.164 1.00 0.00 H new ATOM 0 HG LEU A 720 -12.840 5.887 -25.546 1.00 0.00 H new ATOM 0 HD11 LEU A 720 -13.904 4.079 -26.840 1.00 0.00 H new ATOM 0 HD12 LEU A 720 -12.889 3.441 -25.524 1.00 0.00 H new ATOM 0 HD13 LEU A 720 -14.660 3.465 -25.351 1.00 0.00 H new ATOM 0 HD21 LEU A 720 -15.040 6.256 -26.596 1.00 0.00 H new ATOM 0 HD22 LEU A 720 -15.839 5.726 -25.097 1.00 0.00 H new ATOM 0 HD23 LEU A 720 -14.853 7.207 -25.103 1.00 0.00 H new ATOM 143 N TYR A 721 -11.556 3.720 -21.493 1.00 0.00 N ATOM 144 CA TYR A 721 -11.424 3.127 -20.168 1.00 0.00 C ATOM 145 C TYR A 721 -9.960 3.035 -19.748 1.00 0.00 C ATOM 146 O TYR A 721 -9.648 2.975 -18.559 1.00 0.00 O ATOM 147 CB TYR A 721 -12.062 1.737 -20.143 1.00 0.00 C ATOM 148 CG TYR A 721 -13.480 1.711 -20.667 1.00 0.00 C ATOM 149 CD1 TYR A 721 -14.523 2.254 -19.927 1.00 0.00 C ATOM 150 CD2 TYR A 721 -13.775 1.144 -21.900 1.00 0.00 C ATOM 151 CE1 TYR A 721 -15.821 2.232 -20.403 1.00 0.00 C ATOM 152 CE2 TYR A 721 -15.070 1.119 -22.382 1.00 0.00 C ATOM 153 CZ TYR A 721 -16.089 1.664 -21.630 1.00 0.00 C ATOM 154 OH TYR A 721 -17.379 1.640 -22.106 1.00 0.00 O ATOM 0 H TYR A 721 -11.234 3.124 -22.256 1.00 0.00 H new ATOM 0 HA TYR A 721 -11.943 3.772 -19.459 1.00 0.00 H new ATOM 0 HB2 TYR A 721 -11.452 1.056 -20.736 1.00 0.00 H new ATOM 0 HB3 TYR A 721 -12.055 1.362 -19.120 1.00 0.00 H new ATOM 0 HD1 TYR A 721 -14.317 2.700 -18.965 1.00 0.00 H new ATOM 0 HD2 TYR A 721 -12.980 0.716 -22.492 1.00 0.00 H new ATOM 0 HE1 TYR A 721 -16.621 2.658 -19.816 1.00 0.00 H new ATOM 0 HE2 TYR A 721 -15.283 0.675 -23.343 1.00 0.00 H new ATOM 0 HH TYR A 721 -17.396 1.206 -22.984 1.00 0.00 H new ATOM 164 N SER A 722 -9.069 3.025 -20.731 1.00 0.00 N ATOM 165 CA SER A 722 -7.638 2.940 -20.463 1.00 0.00 C ATOM 166 C SER A 722 -7.131 4.202 -19.772 1.00 0.00 C ATOM 167 O SER A 722 -6.117 4.176 -19.077 1.00 0.00 O ATOM 168 CB SER A 722 -6.867 2.710 -21.765 1.00 0.00 C ATOM 169 OG SER A 722 -5.865 1.722 -21.597 1.00 0.00 O ATOM 0 H SER A 722 -9.311 3.075 -21.721 1.00 0.00 H new ATOM 0 HA SER A 722 -7.471 2.095 -19.795 1.00 0.00 H new ATOM 0 HB2 SER A 722 -7.557 2.402 -22.550 1.00 0.00 H new ATOM 0 HB3 SER A 722 -6.410 3.644 -22.090 1.00 0.00 H new ATOM 0 HG SER A 722 -5.388 1.592 -22.443 1.00 0.00 H new ATOM 175 N ASP A 723 -7.845 5.303 -19.971 1.00 0.00 N ATOM 176 CA ASP A 723 -7.470 6.575 -19.370 1.00 0.00 C ATOM 177 C ASP A 723 -7.693 6.557 -17.864 1.00 0.00 C ATOM 178 O ASP A 723 -6.961 7.195 -17.108 1.00 0.00 O ATOM 179 CB ASP A 723 -8.266 7.718 -20.003 1.00 0.00 C ATOM 180 CG ASP A 723 -7.463 9.001 -20.095 1.00 0.00 C ATOM 181 OD1 ASP A 723 -6.817 9.371 -19.091 1.00 0.00 O ATOM 182 OD2 ASP A 723 -7.478 9.636 -21.170 1.00 0.00 O ATOM 0 H ASP A 723 -8.688 5.340 -20.545 1.00 0.00 H new ATOM 0 HA ASP A 723 -6.408 6.734 -19.557 1.00 0.00 H new ATOM 0 HB2 ASP A 723 -8.589 7.423 -21.001 1.00 0.00 H new ATOM 0 HB3 ASP A 723 -9.167 7.898 -19.416 1.00 0.00 H new ATOM 187 N TYR A 724 -8.711 5.823 -17.440 1.00 0.00 N ATOM 188 CA TYR A 724 -9.045 5.714 -16.024 1.00 0.00 C ATOM 189 C TYR A 724 -7.946 4.989 -15.251 1.00 0.00 C ATOM 190 O TYR A 724 -7.785 5.191 -14.048 1.00 0.00 O ATOM 191 CB TYR A 724 -10.375 4.978 -15.850 1.00 0.00 C ATOM 192 CG TYR A 724 -11.578 5.795 -16.266 1.00 0.00 C ATOM 193 CD1 TYR A 724 -11.861 6.017 -17.607 1.00 0.00 C ATOM 194 CD2 TYR A 724 -12.430 6.344 -15.316 1.00 0.00 C ATOM 195 CE1 TYR A 724 -12.959 6.764 -17.991 1.00 0.00 C ATOM 196 CE2 TYR A 724 -13.530 7.092 -15.691 1.00 0.00 C ATOM 197 CZ TYR A 724 -13.791 7.299 -17.029 1.00 0.00 C ATOM 198 OH TYR A 724 -14.884 8.042 -17.407 1.00 0.00 O ATOM 0 H TYR A 724 -9.324 5.291 -18.058 1.00 0.00 H new ATOM 0 HA TYR A 724 -9.136 6.723 -15.623 1.00 0.00 H new ATOM 0 HB2 TYR A 724 -10.351 4.058 -16.435 1.00 0.00 H new ATOM 0 HB3 TYR A 724 -10.487 4.689 -14.805 1.00 0.00 H new ATOM 0 HD1 TYR A 724 -11.212 5.599 -18.363 1.00 0.00 H new ATOM 0 HD2 TYR A 724 -12.229 6.184 -14.267 1.00 0.00 H new ATOM 0 HE1 TYR A 724 -13.165 6.928 -19.039 1.00 0.00 H new ATOM 0 HE2 TYR A 724 -14.182 7.512 -14.940 1.00 0.00 H new ATOM 0 HH TYR A 724 -15.366 8.345 -16.609 1.00 0.00 H new ATOM 208 N VAL A 725 -7.190 4.149 -15.950 1.00 0.00 N ATOM 209 CA VAL A 725 -6.106 3.398 -15.337 1.00 0.00 C ATOM 210 C VAL A 725 -4.882 4.276 -15.174 1.00 0.00 C ATOM 211 O VAL A 725 -4.356 4.453 -14.075 1.00 0.00 O ATOM 212 CB VAL A 725 -5.713 2.180 -16.194 1.00 0.00 C ATOM 213 CG1 VAL A 725 -5.251 1.026 -15.318 1.00 0.00 C ATOM 214 CG2 VAL A 725 -6.856 1.752 -17.097 1.00 0.00 C ATOM 0 H VAL A 725 -7.311 3.972 -16.947 1.00 0.00 H new ATOM 0 HA VAL A 725 -6.461 3.057 -14.364 1.00 0.00 H new ATOM 0 HB VAL A 725 -4.879 2.476 -16.831 1.00 0.00 H new ATOM 0 HG11 VAL A 725 -4.979 0.178 -15.947 1.00 0.00 H new ATOM 0 HG12 VAL A 725 -4.385 1.337 -14.734 1.00 0.00 H new ATOM 0 HG13 VAL A 725 -6.057 0.735 -14.645 1.00 0.00 H new ATOM 0 HG21 VAL A 725 -6.549 0.890 -17.690 1.00 0.00 H new ATOM 0 HG22 VAL A 725 -7.720 1.484 -16.488 1.00 0.00 H new ATOM 0 HG23 VAL A 725 -7.121 2.574 -17.762 1.00 0.00 H new ATOM 224 N ASP A 726 -4.442 4.815 -16.296 1.00 0.00 N ATOM 225 CA ASP A 726 -3.270 5.686 -16.340 1.00 0.00 C ATOM 226 C ASP A 726 -3.334 6.782 -15.276 1.00 0.00 C ATOM 227 O ASP A 726 -2.303 7.320 -14.868 1.00 0.00 O ATOM 228 CB ASP A 726 -3.138 6.319 -17.727 1.00 0.00 C ATOM 229 CG ASP A 726 -1.862 7.124 -17.876 1.00 0.00 C ATOM 230 OD1 ASP A 726 -1.779 8.221 -17.286 1.00 0.00 O ATOM 231 OD2 ASP A 726 -0.944 6.656 -18.582 1.00 0.00 O ATOM 0 H ASP A 726 -4.882 4.665 -17.204 1.00 0.00 H new ATOM 0 HA ASP A 726 -2.396 5.069 -16.132 1.00 0.00 H new ATOM 0 HB2 ASP A 726 -3.161 5.536 -18.485 1.00 0.00 H new ATOM 0 HB3 ASP A 726 -3.996 6.966 -17.911 1.00 0.00 H new ATOM 236 N VAL A 727 -4.543 7.118 -14.834 1.00 0.00 N ATOM 237 CA VAL A 727 -4.726 8.157 -13.825 1.00 0.00 C ATOM 238 C VAL A 727 -3.912 7.874 -12.571 1.00 0.00 C ATOM 239 O VAL A 727 -3.087 8.688 -12.153 1.00 0.00 O ATOM 240 CB VAL A 727 -6.209 8.306 -13.432 1.00 0.00 C ATOM 241 CG1 VAL A 727 -6.404 9.512 -12.525 1.00 0.00 C ATOM 242 CG2 VAL A 727 -7.081 8.417 -14.672 1.00 0.00 C ATOM 0 H VAL A 727 -5.409 6.687 -15.158 1.00 0.00 H new ATOM 0 HA VAL A 727 -4.376 9.086 -14.275 1.00 0.00 H new ATOM 0 HB VAL A 727 -6.511 7.415 -12.882 1.00 0.00 H new ATOM 0 HG11 VAL A 727 -7.457 9.600 -12.259 1.00 0.00 H new ATOM 0 HG12 VAL A 727 -5.810 9.386 -11.620 1.00 0.00 H new ATOM 0 HG13 VAL A 727 -6.085 10.415 -13.046 1.00 0.00 H new ATOM 0 HG21 VAL A 727 -8.124 8.521 -14.375 1.00 0.00 H new ATOM 0 HG22 VAL A 727 -6.780 9.289 -15.252 1.00 0.00 H new ATOM 0 HG23 VAL A 727 -6.965 7.520 -15.280 1.00 0.00 H new ATOM 252 N PHE A 728 -4.157 6.722 -11.976 1.00 0.00 N ATOM 253 CA PHE A 728 -3.456 6.322 -10.760 1.00 0.00 C ATOM 254 C PHE A 728 -1.995 5.985 -11.045 1.00 0.00 C ATOM 255 O PHE A 728 -1.154 6.022 -10.147 1.00 0.00 O ATOM 256 CB PHE A 728 -4.154 5.127 -10.106 1.00 0.00 C ATOM 257 CG PHE A 728 -4.111 3.871 -10.930 1.00 0.00 C ATOM 258 CD1 PHE A 728 -2.931 3.158 -11.069 1.00 0.00 C ATOM 259 CD2 PHE A 728 -5.253 3.402 -11.560 1.00 0.00 C ATOM 260 CE1 PHE A 728 -2.891 2.000 -11.823 1.00 0.00 C ATOM 261 CE2 PHE A 728 -5.218 2.245 -12.314 1.00 0.00 C ATOM 262 CZ PHE A 728 -4.035 1.543 -12.446 1.00 0.00 C ATOM 0 H PHE A 728 -4.838 6.041 -12.313 1.00 0.00 H new ATOM 0 HA PHE A 728 -3.480 7.167 -10.072 1.00 0.00 H new ATOM 0 HB2 PHE A 728 -3.690 4.932 -9.139 1.00 0.00 H new ATOM 0 HB3 PHE A 728 -5.195 5.388 -9.913 1.00 0.00 H new ATOM 0 HD1 PHE A 728 -2.033 3.511 -10.583 1.00 0.00 H new ATOM 0 HD2 PHE A 728 -6.180 3.947 -11.460 1.00 0.00 H new ATOM 0 HE1 PHE A 728 -1.965 1.453 -11.925 1.00 0.00 H new ATOM 0 HE2 PHE A 728 -6.115 1.889 -12.800 1.00 0.00 H new ATOM 0 HZ PHE A 728 -4.006 0.639 -13.035 1.00 0.00 H new ATOM 272 N TYR A 729 -1.698 5.657 -12.297 1.00 0.00 N ATOM 273 CA TYR A 729 -0.337 5.315 -12.695 1.00 0.00 C ATOM 274 C TYR A 729 0.622 6.471 -12.423 1.00 0.00 C ATOM 275 O TYR A 729 1.832 6.273 -12.310 1.00 0.00 O ATOM 276 CB TYR A 729 -0.296 4.938 -14.177 1.00 0.00 C ATOM 277 CG TYR A 729 -0.285 3.446 -14.423 1.00 0.00 C ATOM 278 CD1 TYR A 729 -1.458 2.705 -14.360 1.00 0.00 C ATOM 279 CD2 TYR A 729 0.897 2.779 -14.719 1.00 0.00 C ATOM 280 CE1 TYR A 729 -1.453 1.341 -14.584 1.00 0.00 C ATOM 281 CE2 TYR A 729 0.910 1.416 -14.945 1.00 0.00 C ATOM 282 CZ TYR A 729 -0.268 0.702 -14.876 1.00 0.00 C ATOM 283 OH TYR A 729 -0.258 -0.655 -15.099 1.00 0.00 O ATOM 0 H TYR A 729 -2.381 5.621 -13.054 1.00 0.00 H new ATOM 0 HA TYR A 729 -0.018 4.459 -12.100 1.00 0.00 H new ATOM 0 HB2 TYR A 729 -1.160 5.374 -14.678 1.00 0.00 H new ATOM 0 HB3 TYR A 729 0.591 5.379 -14.631 1.00 0.00 H new ATOM 0 HD1 TYR A 729 -2.389 3.203 -14.132 1.00 0.00 H new ATOM 0 HD2 TYR A 729 1.821 3.335 -14.773 1.00 0.00 H new ATOM 0 HE1 TYR A 729 -2.374 0.779 -14.530 1.00 0.00 H new ATOM 0 HE2 TYR A 729 1.837 0.912 -15.174 1.00 0.00 H new ATOM 0 HH TYR A 729 0.657 -0.948 -15.293 1.00 0.00 H new ATOM 490 N LEU A 741 11.905 0.354 -0.212 1.00 0.00 N ATOM 491 CA LEU A 741 12.965 -0.127 0.666 1.00 0.00 C ATOM 492 C LEU A 741 13.976 -0.965 -0.110 1.00 0.00 C ATOM 493 O LEU A 741 15.182 -0.731 -0.032 1.00 0.00 O ATOM 494 CB LEU A 741 12.373 -0.952 1.811 1.00 0.00 C ATOM 495 CG LEU A 741 13.100 -0.816 3.150 1.00 0.00 C ATOM 496 CD1 LEU A 741 12.628 0.426 3.889 1.00 0.00 C ATOM 497 CD2 LEU A 741 12.885 -2.058 4.000 1.00 0.00 C ATOM 0 HA LEU A 741 13.480 0.740 1.080 1.00 0.00 H new ATOM 0 HB2 LEU A 741 11.332 -0.660 1.949 1.00 0.00 H new ATOM 0 HB3 LEU A 741 12.373 -2.002 1.520 1.00 0.00 H new ATOM 0 HG LEU A 741 14.167 -0.714 2.954 1.00 0.00 H new ATOM 0 HD11 LEU A 741 13.156 0.507 4.839 1.00 0.00 H new ATOM 0 HD12 LEU A 741 12.833 1.309 3.284 1.00 0.00 H new ATOM 0 HD13 LEU A 741 11.556 0.354 4.074 1.00 0.00 H new ATOM 0 HD21 LEU A 741 13.409 -1.945 4.949 1.00 0.00 H new ATOM 0 HD22 LEU A 741 11.819 -2.191 4.187 1.00 0.00 H new ATOM 0 HD23 LEU A 741 13.272 -2.931 3.474 1.00 0.00 H new ATOM 509 N LEU A 742 13.477 -1.941 -0.861 1.00 0.00 N ATOM 510 CA LEU A 742 14.338 -2.811 -1.652 1.00 0.00 C ATOM 511 C LEU A 742 14.868 -2.077 -2.879 1.00 0.00 C ATOM 512 O LEU A 742 16.061 -2.135 -3.181 1.00 0.00 O ATOM 513 CB LEU A 742 13.576 -4.067 -2.083 1.00 0.00 C ATOM 514 CG LEU A 742 14.413 -5.346 -2.134 1.00 0.00 C ATOM 515 CD1 LEU A 742 15.469 -5.250 -3.224 1.00 0.00 C ATOM 516 CD2 LEU A 742 15.060 -5.611 -0.783 1.00 0.00 C ATOM 0 H LEU A 742 12.481 -2.149 -0.938 1.00 0.00 H new ATOM 0 HA LEU A 742 15.184 -3.106 -1.031 1.00 0.00 H new ATOM 0 HB2 LEU A 742 12.744 -4.222 -1.396 1.00 0.00 H new ATOM 0 HB3 LEU A 742 13.146 -3.892 -3.069 1.00 0.00 H new ATOM 0 HG LEU A 742 13.754 -6.181 -2.370 1.00 0.00 H new ATOM 0 HD11 LEU A 742 16.055 -6.169 -3.245 1.00 0.00 H new ATOM 0 HD12 LEU A 742 14.984 -5.107 -4.189 1.00 0.00 H new ATOM 0 HD13 LEU A 742 16.127 -4.405 -3.020 1.00 0.00 H new ATOM 0 HD21 LEU A 742 15.652 -6.525 -0.836 1.00 0.00 H new ATOM 0 HD22 LEU A 742 15.707 -4.774 -0.519 1.00 0.00 H new ATOM 0 HD23 LEU A 742 14.285 -5.724 -0.025 1.00 0.00 H new ATOM 528 N GLN A 743 13.977 -1.382 -3.579 1.00 0.00 N ATOM 529 CA GLN A 743 14.362 -0.631 -4.768 1.00 0.00 C ATOM 530 C GLN A 743 15.444 0.388 -4.431 1.00 0.00 C ATOM 531 O GLN A 743 16.300 0.699 -5.259 1.00 0.00 O ATOM 532 CB GLN A 743 13.146 0.075 -5.371 1.00 0.00 C ATOM 533 CG GLN A 743 13.144 0.092 -6.890 1.00 0.00 C ATOM 534 CD GLN A 743 14.420 0.673 -7.468 1.00 0.00 C ATOM 535 OE1 GLN A 743 14.623 1.887 -7.461 1.00 0.00 O ATOM 536 NE2 GLN A 743 15.290 -0.196 -7.971 1.00 0.00 N ATOM 0 H GLN A 743 12.986 -1.323 -3.344 1.00 0.00 H new ATOM 0 HA GLN A 743 14.760 -1.333 -5.501 1.00 0.00 H new ATOM 0 HB2 GLN A 743 12.239 -0.418 -5.020 1.00 0.00 H new ATOM 0 HB3 GLN A 743 13.113 1.101 -5.004 1.00 0.00 H new ATOM 0 HG2 GLN A 743 13.011 -0.924 -7.261 1.00 0.00 H new ATOM 0 HG3 GLN A 743 12.292 0.674 -7.242 1.00 0.00 H new ATOM 0 HE21 GLN A 743 15.081 -1.194 -7.956 1.00 0.00 H new ATOM 0 HE22 GLN A 743 16.167 0.135 -8.372 1.00 0.00 H new ATOM 545 N ALA A 744 15.402 0.899 -3.204 1.00 0.00 N ATOM 546 CA ALA A 744 16.383 1.876 -2.752 1.00 0.00 C ATOM 547 C ALA A 744 17.784 1.276 -2.764 1.00 0.00 C ATOM 548 O ALA A 744 18.761 1.959 -3.072 1.00 0.00 O ATOM 549 CB ALA A 744 16.029 2.375 -1.359 1.00 0.00 C ATOM 0 H ALA A 744 14.699 0.652 -2.507 1.00 0.00 H new ATOM 0 HA ALA A 744 16.368 2.722 -3.439 1.00 0.00 H new ATOM 0 HB1 ALA A 744 16.771 3.104 -1.034 1.00 0.00 H new ATOM 0 HB2 ALA A 744 15.045 2.843 -1.379 1.00 0.00 H new ATOM 0 HB3 ALA A 744 16.017 1.536 -0.664 1.00 0.00 H new ATOM 555 N LEU A 745 17.871 -0.008 -2.431 1.00 0.00 N ATOM 556 CA LEU A 745 19.150 -0.705 -2.405 1.00 0.00 C ATOM 557 C LEU A 745 19.737 -0.801 -3.812 1.00 0.00 C ATOM 558 O LEU A 745 20.893 -0.447 -4.038 1.00 0.00 O ATOM 559 CB LEU A 745 18.973 -2.105 -1.801 1.00 0.00 C ATOM 560 CG LEU A 745 19.986 -3.157 -2.262 1.00 0.00 C ATOM 561 CD1 LEU A 745 21.400 -2.728 -1.906 1.00 0.00 C ATOM 562 CD2 LEU A 745 19.665 -4.509 -1.645 1.00 0.00 C ATOM 0 H LEU A 745 17.070 -0.586 -2.176 1.00 0.00 H new ATOM 0 HA LEU A 745 19.844 -0.139 -1.783 1.00 0.00 H new ATOM 0 HB2 LEU A 745 19.030 -2.023 -0.716 1.00 0.00 H new ATOM 0 HB3 LEU A 745 17.971 -2.461 -2.042 1.00 0.00 H new ATOM 0 HG LEU A 745 19.920 -3.249 -3.346 1.00 0.00 H new ATOM 0 HD11 LEU A 745 22.106 -3.488 -2.241 1.00 0.00 H new ATOM 0 HD12 LEU A 745 21.627 -1.781 -2.395 1.00 0.00 H new ATOM 0 HD13 LEU A 745 21.483 -2.607 -0.826 1.00 0.00 H new ATOM 0 HD21 LEU A 745 20.394 -5.245 -1.983 1.00 0.00 H new ATOM 0 HD22 LEU A 745 19.704 -4.432 -0.558 1.00 0.00 H new ATOM 0 HD23 LEU A 745 18.666 -4.821 -1.951 1.00 0.00 H new ATOM 574 N MET A 746 18.929 -1.282 -4.752 1.00 0.00 N ATOM 575 CA MET A 746 19.366 -1.423 -6.136 1.00 0.00 C ATOM 576 C MET A 746 19.818 -0.082 -6.708 1.00 0.00 C ATOM 577 O MET A 746 20.606 -0.031 -7.652 1.00 0.00 O ATOM 578 CB MET A 746 18.241 -2.004 -6.994 1.00 0.00 C ATOM 579 CG MET A 746 17.701 -3.326 -6.474 1.00 0.00 C ATOM 580 SD MET A 746 18.439 -4.749 -7.299 1.00 0.00 S ATOM 581 CE MET A 746 17.136 -5.963 -7.111 1.00 0.00 C ATOM 0 H MET A 746 17.969 -1.580 -4.580 1.00 0.00 H new ATOM 0 HA MET A 746 20.215 -2.107 -6.151 1.00 0.00 H new ATOM 0 HB2 MET A 746 17.425 -1.283 -7.046 1.00 0.00 H new ATOM 0 HB3 MET A 746 18.607 -2.145 -8.011 1.00 0.00 H new ATOM 0 HG2 MET A 746 17.888 -3.394 -5.402 1.00 0.00 H new ATOM 0 HG3 MET A 746 16.620 -3.352 -6.611 1.00 0.00 H new ATOM 0 HE1 MET A 746 17.444 -6.901 -7.572 1.00 0.00 H new ATOM 0 HE2 MET A 746 16.941 -6.127 -6.051 1.00 0.00 H new ATOM 0 HE3 MET A 746 16.229 -5.601 -7.595 1.00 0.00 H new ATOM 591 N ASP A 747 19.310 1.000 -6.132 1.00 0.00 N ATOM 592 CA ASP A 747 19.656 2.339 -6.581 1.00 0.00 C ATOM 593 C ASP A 747 21.067 2.716 -6.145 1.00 0.00 C ATOM 594 O ASP A 747 21.748 3.496 -6.810 1.00 0.00 O ATOM 595 CB ASP A 747 18.652 3.358 -6.039 1.00 0.00 C ATOM 596 CG ASP A 747 17.444 3.514 -6.942 1.00 0.00 C ATOM 597 OD1 ASP A 747 17.634 3.725 -8.157 1.00 0.00 O ATOM 598 OD2 ASP A 747 16.307 3.424 -6.432 1.00 0.00 O ATOM 0 H ASP A 747 18.655 0.974 -5.351 1.00 0.00 H new ATOM 0 HA ASP A 747 19.620 2.348 -7.670 1.00 0.00 H new ATOM 0 HB2 ASP A 747 18.323 3.048 -5.047 1.00 0.00 H new ATOM 0 HB3 ASP A 747 19.144 4.324 -5.925 1.00 0.00 H new ATOM 603 N ILE A 748 21.495 2.160 -5.020 1.00 0.00 N ATOM 604 CA ILE A 748 22.821 2.436 -4.484 1.00 0.00 C ATOM 605 C ILE A 748 23.911 1.809 -5.342 1.00 0.00 C ATOM 606 O ILE A 748 24.965 2.404 -5.563 1.00 0.00 O ATOM 607 CB ILE A 748 22.963 1.928 -3.036 1.00 0.00 C ATOM 608 CG1 ILE A 748 21.803 2.436 -2.177 1.00 0.00 C ATOM 609 CG2 ILE A 748 24.295 2.365 -2.446 1.00 0.00 C ATOM 610 CD1 ILE A 748 21.492 1.545 -0.993 1.00 0.00 C ATOM 0 H ILE A 748 20.941 1.513 -4.459 1.00 0.00 H new ATOM 0 HA ILE A 748 22.940 3.519 -4.493 1.00 0.00 H new ATOM 0 HB ILE A 748 22.934 0.838 -3.047 1.00 0.00 H new ATOM 0 HG12 ILE A 748 22.040 3.437 -1.816 1.00 0.00 H new ATOM 0 HG13 ILE A 748 20.912 2.524 -2.799 1.00 0.00 H new ATOM 0 HG21 ILE A 748 24.378 1.997 -1.423 1.00 0.00 H new ATOM 0 HG22 ILE A 748 25.109 1.958 -3.045 1.00 0.00 H new ATOM 0 HG23 ILE A 748 24.353 3.453 -2.446 1.00 0.00 H new ATOM 0 HD11 ILE A 748 20.660 1.966 -0.429 1.00 0.00 H new ATOM 0 HD12 ILE A 748 21.224 0.550 -1.347 1.00 0.00 H new ATOM 0 HD13 ILE A 748 22.369 1.477 -0.349 1.00 0.00 H new