USER MOD reduce.3.24.130724 H: found=0, std=0, add=295, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 297 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 7 THR OG1 : rot 180:sc= 0.0277 USER MOD Single : A 16 THR OG1 : rot 25:sc= 0.418 USER MOD Single : A 18 GLN : amide:sc= -0.201 X(o=-0.2,f=-0.2) USER MOD Single : A 27 TYR OH : rot 180:sc= 0 USER MOD Single : A 50 SER OG : rot 47:sc= 0.00549 USER MOD Single : A 58 THR OG1 : rot 180:sc= 0 USER MOD Single : A 59 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 83 N GLU A 6 10.376 -7.899 1.665 1.00 0.00 N ATOM 84 CA GLU A 6 10.754 -7.654 0.241 1.00 0.00 C ATOM 85 C GLU A 6 10.114 -6.352 -0.268 1.00 0.00 C ATOM 86 O GLU A 6 9.240 -5.811 0.380 1.00 0.00 O ATOM 87 CB GLU A 6 10.260 -8.854 -0.578 1.00 0.00 C ATOM 88 CG GLU A 6 8.747 -9.106 -0.252 1.00 0.00 C ATOM 89 CD GLU A 6 8.187 -10.244 -1.105 1.00 0.00 C ATOM 90 OE1 GLU A 6 8.649 -10.366 -2.227 1.00 0.00 O ATOM 91 OE2 GLU A 6 7.326 -10.924 -0.573 1.00 0.00 O ATOM 0 HA GLU A 6 11.834 -7.546 0.144 1.00 0.00 H new ATOM 0 HB2 GLU A 6 10.389 -8.662 -1.643 1.00 0.00 H new ATOM 0 HB3 GLU A 6 10.849 -9.740 -0.341 1.00 0.00 H new ATOM 0 HG2 GLU A 6 8.634 -9.349 0.805 1.00 0.00 H new ATOM 0 HG3 GLU A 6 8.175 -8.196 -0.433 1.00 0.00 H new ATOM 98 N THR A 7 10.574 -5.893 -1.403 1.00 0.00 N ATOM 99 CA THR A 7 10.045 -4.639 -2.029 1.00 0.00 C ATOM 100 C THR A 7 9.144 -4.940 -3.230 1.00 0.00 C ATOM 101 O THR A 7 8.279 -4.160 -3.567 1.00 0.00 O ATOM 102 CB THR A 7 11.217 -3.781 -2.492 1.00 0.00 C ATOM 103 OG1 THR A 7 11.995 -4.666 -3.289 1.00 0.00 O ATOM 104 CG2 THR A 7 12.137 -3.440 -1.319 1.00 0.00 C ATOM 0 H THR A 7 11.315 -6.346 -1.938 1.00 0.00 H new ATOM 0 HA THR A 7 9.450 -4.114 -1.282 1.00 0.00 H new ATOM 0 HB THR A 7 10.858 -2.872 -2.974 1.00 0.00 H new ATOM 0 HG1 THR A 7 12.779 -4.191 -3.635 1.00 0.00 H new ATOM 0 HG21 THR A 7 12.966 -2.827 -1.673 1.00 0.00 H new ATOM 0 HG22 THR A 7 11.575 -2.889 -0.564 1.00 0.00 H new ATOM 0 HG23 THR A 7 12.526 -4.360 -0.882 1.00 0.00 H new ATOM 112 N LEU A 8 9.355 -6.063 -3.867 1.00 0.00 N ATOM 113 CA LEU A 8 8.514 -6.428 -5.054 1.00 0.00 C ATOM 114 C LEU A 8 8.663 -5.246 -6.054 1.00 0.00 C ATOM 115 O LEU A 8 9.735 -4.681 -6.147 1.00 0.00 O ATOM 116 CB LEU A 8 7.033 -6.584 -4.591 1.00 0.00 C ATOM 117 CG LEU A 8 6.919 -7.253 -3.186 1.00 0.00 C ATOM 118 CD1 LEU A 8 6.219 -6.296 -2.218 1.00 0.00 C ATOM 119 CD2 LEU A 8 6.079 -8.493 -3.253 1.00 0.00 C ATOM 0 H LEU A 8 10.072 -6.745 -3.619 1.00 0.00 H new ATOM 0 HA LEU A 8 8.819 -7.367 -5.517 1.00 0.00 H new ATOM 0 HB2 LEU A 8 6.558 -5.603 -4.564 1.00 0.00 H new ATOM 0 HB3 LEU A 8 6.488 -7.182 -5.321 1.00 0.00 H new ATOM 0 HG LEU A 8 7.928 -7.495 -2.852 1.00 0.00 H new ATOM 0 HD11 LEU A 8 6.140 -6.764 -1.237 1.00 0.00 H new ATOM 0 HD12 LEU A 8 6.797 -5.375 -2.135 1.00 0.00 H new ATOM 0 HD13 LEU A 8 5.221 -6.066 -2.592 1.00 0.00 H new ATOM 0 HD21 LEU A 8 6.014 -8.942 -2.262 1.00 0.00 H new ATOM 0 HD22 LEU A 8 5.079 -8.236 -3.602 1.00 0.00 H new ATOM 0 HD23 LEU A 8 6.533 -9.203 -3.944 1.00 0.00 H new ATOM 131 N CYS A 9 7.590 -4.932 -6.750 1.00 0.00 N ATOM 132 CA CYS A 9 7.532 -3.811 -7.762 1.00 0.00 C ATOM 133 C CYS A 9 6.404 -3.909 -8.787 1.00 0.00 C ATOM 134 O CYS A 9 5.953 -2.928 -9.346 1.00 0.00 O ATOM 135 CB CYS A 9 8.810 -3.692 -8.627 1.00 0.00 C ATOM 136 SG CYS A 9 8.749 -2.373 -9.864 1.00 0.00 S ATOM 0 H CYS A 9 6.706 -5.432 -6.654 1.00 0.00 H new ATOM 0 HA CYS A 9 7.385 -2.955 -7.104 1.00 0.00 H new ATOM 0 HB2 CYS A 9 9.664 -3.521 -7.972 1.00 0.00 H new ATOM 0 HB3 CYS A 9 8.982 -4.642 -9.133 1.00 0.00 H new ATOM 141 N GLY A 10 5.960 -5.112 -8.977 1.00 0.00 N ATOM 142 CA GLY A 10 4.865 -5.352 -9.981 1.00 0.00 C ATOM 143 C GLY A 10 3.888 -6.440 -9.590 1.00 0.00 C ATOM 144 O GLY A 10 3.259 -6.293 -8.570 1.00 0.00 O ATOM 0 H GLY A 10 6.297 -5.943 -8.491 1.00 0.00 H new ATOM 0 HA2 GLY A 10 4.315 -4.423 -10.130 1.00 0.00 H new ATOM 0 HA3 GLY A 10 5.317 -5.612 -10.938 1.00 0.00 H new ATOM 148 N GLY A 11 3.768 -7.489 -10.370 1.00 0.00 N ATOM 149 CA GLY A 11 2.810 -8.603 -10.036 1.00 0.00 C ATOM 150 C GLY A 11 2.712 -8.822 -8.525 1.00 0.00 C ATOM 151 O GLY A 11 1.672 -8.645 -7.919 1.00 0.00 O ATOM 0 H GLY A 11 4.296 -7.626 -11.232 1.00 0.00 H new ATOM 0 HA2 GLY A 11 1.823 -8.368 -10.436 1.00 0.00 H new ATOM 0 HA3 GLY A 11 3.138 -9.524 -10.518 1.00 0.00 H new ATOM 155 N GLU A 12 3.826 -9.187 -7.954 1.00 0.00 N ATOM 156 CA GLU A 12 3.874 -9.436 -6.484 1.00 0.00 C ATOM 157 C GLU A 12 3.540 -8.161 -5.711 1.00 0.00 C ATOM 158 O GLU A 12 2.990 -8.232 -4.636 1.00 0.00 O ATOM 159 CB GLU A 12 5.268 -9.921 -6.152 1.00 0.00 C ATOM 160 CG GLU A 12 5.577 -11.130 -7.079 1.00 0.00 C ATOM 161 CD GLU A 12 7.081 -11.226 -7.317 1.00 0.00 C ATOM 162 OE1 GLU A 12 7.567 -10.293 -7.941 1.00 0.00 O ATOM 163 OE2 GLU A 12 7.641 -12.214 -6.876 1.00 0.00 O ATOM 0 H GLU A 12 4.710 -9.324 -8.444 1.00 0.00 H new ATOM 0 HA GLU A 12 3.136 -10.185 -6.198 1.00 0.00 H new ATOM 0 HB2 GLU A 12 5.997 -9.125 -6.305 1.00 0.00 H new ATOM 0 HB3 GLU A 12 5.332 -10.215 -5.104 1.00 0.00 H new ATOM 0 HG2 GLU A 12 5.212 -12.051 -6.625 1.00 0.00 H new ATOM 0 HG3 GLU A 12 5.056 -11.014 -8.029 1.00 0.00 H new ATOM 170 N LEU A 13 3.871 -7.026 -6.261 1.00 0.00 N ATOM 171 CA LEU A 13 3.566 -5.748 -5.558 1.00 0.00 C ATOM 172 C LEU A 13 2.034 -5.516 -5.636 1.00 0.00 C ATOM 173 O LEU A 13 1.479 -4.656 -4.974 1.00 0.00 O ATOM 174 CB LEU A 13 4.435 -4.635 -6.244 1.00 0.00 C ATOM 175 CG LEU A 13 3.860 -3.261 -6.013 1.00 0.00 C ATOM 176 CD1 LEU A 13 4.958 -2.244 -5.937 1.00 0.00 C ATOM 177 CD2 LEU A 13 3.040 -2.851 -7.227 1.00 0.00 C ATOM 0 H LEU A 13 4.337 -6.928 -7.163 1.00 0.00 H new ATOM 0 HA LEU A 13 3.819 -5.749 -4.498 1.00 0.00 H new ATOM 0 HB2 LEU A 13 5.452 -4.675 -5.854 1.00 0.00 H new ATOM 0 HB3 LEU A 13 4.496 -4.829 -7.315 1.00 0.00 H new ATOM 0 HG LEU A 13 3.274 -3.298 -5.095 1.00 0.00 H new ATOM 0 HD11 LEU A 13 4.528 -1.256 -5.770 1.00 0.00 H new ATOM 0 HD12 LEU A 13 5.628 -2.492 -5.114 1.00 0.00 H new ATOM 0 HD13 LEU A 13 5.518 -2.243 -6.872 1.00 0.00 H new ATOM 0 HD21 LEU A 13 2.622 -1.858 -7.065 1.00 0.00 H new ATOM 0 HD22 LEU A 13 3.679 -2.836 -8.110 1.00 0.00 H new ATOM 0 HD23 LEU A 13 2.231 -3.565 -7.377 1.00 0.00 H new ATOM 189 N VAL A 14 1.371 -6.282 -6.461 1.00 0.00 N ATOM 190 CA VAL A 14 -0.113 -6.131 -6.573 1.00 0.00 C ATOM 191 C VAL A 14 -0.626 -7.204 -5.592 1.00 0.00 C ATOM 192 O VAL A 14 -1.484 -6.970 -4.758 1.00 0.00 O ATOM 193 CB VAL A 14 -0.580 -6.431 -8.030 1.00 0.00 C ATOM 194 CG1 VAL A 14 -2.125 -6.266 -8.159 1.00 0.00 C ATOM 195 CG2 VAL A 14 0.096 -5.427 -8.985 1.00 0.00 C ATOM 0 H VAL A 14 1.785 -6.999 -7.057 1.00 0.00 H new ATOM 0 HA VAL A 14 -0.477 -5.129 -6.347 1.00 0.00 H new ATOM 0 HB VAL A 14 -0.307 -7.456 -8.281 1.00 0.00 H new ATOM 0 HG11 VAL A 14 -2.429 -6.480 -9.184 1.00 0.00 H new ATOM 0 HG12 VAL A 14 -2.623 -6.959 -7.480 1.00 0.00 H new ATOM 0 HG13 VAL A 14 -2.404 -5.244 -7.903 1.00 0.00 H new ATOM 0 HG21 VAL A 14 -0.223 -5.627 -10.008 1.00 0.00 H new ATOM 0 HG22 VAL A 14 -0.189 -4.412 -8.707 1.00 0.00 H new ATOM 0 HG23 VAL A 14 1.179 -5.531 -8.916 1.00 0.00 H new ATOM 205 N ASP A 15 -0.052 -8.368 -5.730 1.00 0.00 N ATOM 206 CA ASP A 15 -0.427 -9.522 -4.864 1.00 0.00 C ATOM 207 C ASP A 15 -0.144 -9.238 -3.377 1.00 0.00 C ATOM 208 O ASP A 15 -0.863 -9.663 -2.497 1.00 0.00 O ATOM 209 CB ASP A 15 0.370 -10.744 -5.321 1.00 0.00 C ATOM 210 CG ASP A 15 -0.242 -11.988 -4.673 1.00 0.00 C ATOM 211 OD1 ASP A 15 -1.291 -12.391 -5.158 1.00 0.00 O ATOM 212 OD2 ASP A 15 0.386 -12.443 -3.737 1.00 0.00 O ATOM 0 H ASP A 15 0.673 -8.571 -6.418 1.00 0.00 H new ATOM 0 HA ASP A 15 -1.498 -9.700 -4.960 1.00 0.00 H new ATOM 0 HB2 ASP A 15 0.343 -10.830 -6.407 1.00 0.00 H new ATOM 0 HB3 ASP A 15 1.417 -10.643 -5.035 1.00 0.00 H new ATOM 217 N THR A 16 0.898 -8.506 -3.099 1.00 0.00 N ATOM 218 CA THR A 16 1.227 -8.199 -1.671 1.00 0.00 C ATOM 219 C THR A 16 -0.013 -7.601 -0.990 1.00 0.00 C ATOM 220 O THR A 16 -0.485 -8.115 0.007 1.00 0.00 O ATOM 221 CB THR A 16 2.446 -7.220 -1.637 1.00 0.00 C ATOM 222 OG1 THR A 16 2.717 -7.077 -0.248 1.00 0.00 O ATOM 223 CG2 THR A 16 2.152 -5.773 -2.053 1.00 0.00 C ATOM 0 H THR A 16 1.534 -8.108 -3.790 1.00 0.00 H new ATOM 0 HA THR A 16 1.503 -9.102 -1.126 1.00 0.00 H new ATOM 0 HB THR A 16 3.207 -7.627 -2.303 1.00 0.00 H new ATOM 0 HG1 THR A 16 2.386 -7.864 0.233 1.00 0.00 H new ATOM 0 HG21 THR A 16 3.067 -5.184 -1.992 1.00 0.00 H new ATOM 0 HG22 THR A 16 1.778 -5.758 -3.077 1.00 0.00 H new ATOM 0 HG23 THR A 16 1.402 -5.348 -1.386 1.00 0.00 H new ATOM 231 N LEU A 17 -0.536 -6.531 -1.543 1.00 0.00 N ATOM 232 CA LEU A 17 -1.743 -5.884 -0.961 1.00 0.00 C ATOM 233 C LEU A 17 -2.794 -7.000 -0.804 1.00 0.00 C ATOM 234 O LEU A 17 -3.531 -7.027 0.152 1.00 0.00 O ATOM 235 CB LEU A 17 -2.246 -4.836 -1.925 1.00 0.00 C ATOM 236 CG LEU A 17 -1.199 -3.718 -2.287 1.00 0.00 C ATOM 237 CD1 LEU A 17 -1.639 -2.919 -3.487 1.00 0.00 C ATOM 238 CD2 LEU A 17 -1.167 -2.677 -1.205 1.00 0.00 C ATOM 0 H LEU A 17 -0.170 -6.079 -2.381 1.00 0.00 H new ATOM 0 HA LEU A 17 -1.533 -5.405 -0.005 1.00 0.00 H new ATOM 0 HB2 LEU A 17 -2.563 -5.329 -2.844 1.00 0.00 H new ATOM 0 HB3 LEU A 17 -3.129 -4.362 -1.497 1.00 0.00 H new ATOM 0 HG LEU A 17 -0.253 -4.236 -2.443 1.00 0.00 H new ATOM 0 HD11 LEU A 17 -0.893 -2.156 -3.709 1.00 0.00 H new ATOM 0 HD12 LEU A 17 -1.747 -3.582 -4.346 1.00 0.00 H new ATOM 0 HD13 LEU A 17 -2.595 -2.441 -3.275 1.00 0.00 H new ATOM 0 HD21 LEU A 17 -0.440 -1.907 -1.463 1.00 0.00 H new ATOM 0 HD22 LEU A 17 -2.154 -2.226 -1.105 1.00 0.00 H new ATOM 0 HD23 LEU A 17 -0.883 -3.142 -0.261 1.00 0.00 H new ATOM 250 N GLN A 18 -2.848 -7.913 -1.740 1.00 0.00 N ATOM 251 CA GLN A 18 -3.859 -9.013 -1.615 1.00 0.00 C ATOM 252 C GLN A 18 -3.739 -9.645 -0.212 1.00 0.00 C ATOM 253 O GLN A 18 -4.716 -10.067 0.375 1.00 0.00 O ATOM 254 CB GLN A 18 -3.587 -10.070 -2.723 1.00 0.00 C ATOM 255 CG GLN A 18 -4.791 -10.974 -2.939 1.00 0.00 C ATOM 256 CD GLN A 18 -5.895 -10.151 -3.590 1.00 0.00 C ATOM 257 OE1 GLN A 18 -5.776 -9.721 -4.719 1.00 0.00 O ATOM 258 NE2 GLN A 18 -6.984 -9.898 -2.928 1.00 0.00 N ATOM 0 H GLN A 18 -2.253 -7.949 -2.568 1.00 0.00 H new ATOM 0 HA GLN A 18 -4.870 -8.625 -1.739 1.00 0.00 H new ATOM 0 HB2 GLN A 18 -3.338 -9.565 -3.656 1.00 0.00 H new ATOM 0 HB3 GLN A 18 -2.722 -10.674 -2.447 1.00 0.00 H new ATOM 0 HG2 GLN A 18 -4.523 -11.819 -3.573 1.00 0.00 H new ATOM 0 HG3 GLN A 18 -5.133 -11.385 -1.989 1.00 0.00 H new ATOM 0 HE21 GLN A 18 -7.098 -10.253 -1.979 1.00 0.00 H new ATOM 0 HE22 GLN A 18 -7.725 -9.345 -3.358 1.00 0.00 H new ATOM 267 N PHE A 19 -2.524 -9.685 0.267 1.00 0.00 N ATOM 268 CA PHE A 19 -2.256 -10.258 1.616 1.00 0.00 C ATOM 269 C PHE A 19 -2.413 -9.137 2.657 1.00 0.00 C ATOM 270 O PHE A 19 -3.061 -9.362 3.661 1.00 0.00 O ATOM 271 CB PHE A 19 -0.796 -10.878 1.667 1.00 0.00 C ATOM 272 CG PHE A 19 0.249 -10.044 2.461 1.00 0.00 C ATOM 273 CD1 PHE A 19 0.099 -9.791 3.820 1.00 0.00 C ATOM 274 CD2 PHE A 19 1.360 -9.532 1.825 1.00 0.00 C ATOM 275 CE1 PHE A 19 1.027 -9.049 4.521 1.00 0.00 C ATOM 276 CE2 PHE A 19 2.292 -8.788 2.519 1.00 0.00 C ATOM 277 CZ PHE A 19 2.132 -8.549 3.860 1.00 0.00 C ATOM 0 H PHE A 19 -1.699 -9.342 -0.224 1.00 0.00 H new ATOM 0 HA PHE A 19 -2.963 -11.059 1.834 1.00 0.00 H new ATOM 0 HB2 PHE A 19 -0.856 -11.872 2.110 1.00 0.00 H new ATOM 0 HB3 PHE A 19 -0.436 -11.005 0.646 1.00 0.00 H new ATOM 0 HD1 PHE A 19 -0.763 -10.184 4.338 1.00 0.00 H new ATOM 0 HD2 PHE A 19 1.503 -9.716 0.770 1.00 0.00 H new ATOM 0 HE1 PHE A 19 0.891 -8.861 5.576 1.00 0.00 H new ATOM 0 HE2 PHE A 19 3.154 -8.391 2.003 1.00 0.00 H new ATOM 0 HZ PHE A 19 2.869 -7.971 4.398 1.00 0.00 H new ATOM 287 N VAL A 20 -1.832 -7.967 2.449 1.00 0.00 N ATOM 288 CA VAL A 20 -1.986 -6.895 3.453 1.00 0.00 C ATOM 289 C VAL A 20 -3.397 -6.347 3.413 1.00 0.00 C ATOM 290 O VAL A 20 -4.078 -6.358 4.418 1.00 0.00 O ATOM 291 CB VAL A 20 -0.973 -5.771 3.159 1.00 0.00 C ATOM 292 CG1 VAL A 20 -0.446 -5.335 4.455 1.00 0.00 C ATOM 293 CG2 VAL A 20 0.223 -6.258 2.331 1.00 0.00 C ATOM 0 H VAL A 20 -1.269 -7.728 1.633 1.00 0.00 H new ATOM 0 HA VAL A 20 -1.797 -7.300 4.447 1.00 0.00 H new ATOM 0 HB VAL A 20 -1.479 -4.985 2.598 1.00 0.00 H new ATOM 0 HG11 VAL A 20 0.280 -4.536 4.303 1.00 0.00 H new ATOM 0 HG12 VAL A 20 -1.264 -4.969 5.076 1.00 0.00 H new ATOM 0 HG13 VAL A 20 0.039 -6.175 4.952 1.00 0.00 H new ATOM 0 HG21 VAL A 20 0.905 -5.427 2.153 1.00 0.00 H new ATOM 0 HG22 VAL A 20 0.745 -7.046 2.874 1.00 0.00 H new ATOM 0 HG23 VAL A 20 -0.130 -6.648 1.377 1.00 0.00 H new ATOM 303 N CYS A 21 -3.803 -5.862 2.266 1.00 0.00 N ATOM 304 CA CYS A 21 -5.180 -5.326 2.172 1.00 0.00 C ATOM 305 C CYS A 21 -6.224 -6.404 2.533 1.00 0.00 C ATOM 306 O CYS A 21 -7.131 -6.177 3.315 1.00 0.00 O ATOM 307 CB CYS A 21 -5.378 -4.812 0.768 1.00 0.00 C ATOM 308 SG CYS A 21 -7.040 -4.172 0.486 1.00 0.00 S ATOM 0 H CYS A 21 -3.248 -5.817 1.411 1.00 0.00 H new ATOM 0 HA CYS A 21 -5.318 -4.514 2.886 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -4.652 -4.024 0.569 1.00 0.00 H new ATOM 0 HB3 CYS A 21 -5.178 -5.616 0.060 1.00 0.00 H new ATOM 313 N GLY A 22 -6.062 -7.558 1.938 1.00 0.00 N ATOM 314 CA GLY A 22 -7.001 -8.696 2.210 1.00 0.00 C ATOM 315 C GLY A 22 -8.436 -8.534 1.681 1.00 0.00 C ATOM 316 O GLY A 22 -8.669 -7.891 0.672 1.00 0.00 O ATOM 0 H GLY A 22 -5.318 -7.765 1.272 1.00 0.00 H new ATOM 0 HA2 GLY A 22 -6.576 -9.602 1.777 1.00 0.00 H new ATOM 0 HA3 GLY A 22 -7.049 -8.851 3.288 1.00 0.00 H new ATOM 320 N ASP A 23 -9.330 -9.150 2.417 1.00 0.00 N ATOM 321 CA ASP A 23 -10.811 -9.193 2.173 1.00 0.00 C ATOM 322 C ASP A 23 -11.526 -7.828 2.092 1.00 0.00 C ATOM 323 O ASP A 23 -12.485 -7.576 2.797 1.00 0.00 O ATOM 324 CB ASP A 23 -11.459 -10.042 3.309 1.00 0.00 C ATOM 325 CG ASP A 23 -10.729 -11.372 3.499 1.00 0.00 C ATOM 326 OD1 ASP A 23 -9.633 -11.276 4.034 1.00 0.00 O ATOM 327 OD2 ASP A 23 -11.296 -12.377 3.106 1.00 0.00 O ATOM 0 H ASP A 23 -9.064 -9.671 3.252 1.00 0.00 H new ATOM 0 HA ASP A 23 -10.938 -9.629 1.182 1.00 0.00 H new ATOM 0 HB2 ASP A 23 -11.440 -9.479 4.242 1.00 0.00 H new ATOM 0 HB3 ASP A 23 -12.506 -10.231 3.072 1.00 0.00 H new ATOM 332 N ARG A 24 -11.073 -6.956 1.244 1.00 0.00 N ATOM 333 CA ARG A 24 -11.729 -5.621 1.123 1.00 0.00 C ATOM 334 C ARG A 24 -11.256 -4.969 -0.168 1.00 0.00 C ATOM 335 O ARG A 24 -11.952 -4.147 -0.735 1.00 0.00 O ATOM 336 CB ARG A 24 -11.368 -4.797 2.389 1.00 0.00 C ATOM 337 CG ARG A 24 -9.846 -4.673 2.580 1.00 0.00 C ATOM 338 CD ARG A 24 -9.552 -4.040 3.973 1.00 0.00 C ATOM 339 NE ARG A 24 -9.838 -2.564 3.901 1.00 0.00 N ATOM 340 CZ ARG A 24 -9.054 -1.736 4.524 1.00 0.00 C ATOM 341 NH1 ARG A 24 -9.171 -1.586 5.814 1.00 0.00 N ATOM 342 NH2 ARG A 24 -8.197 -1.114 3.777 1.00 0.00 N ATOM 0 H ARG A 24 -10.276 -7.105 0.626 1.00 0.00 H new ATOM 0 HA ARG A 24 -12.815 -5.692 1.070 1.00 0.00 H new ATOM 0 HB2 ARG A 24 -11.806 -3.802 2.311 1.00 0.00 H new ATOM 0 HB3 ARG A 24 -11.806 -5.271 3.267 1.00 0.00 H new ATOM 0 HG2 ARG A 24 -9.378 -5.655 2.508 1.00 0.00 H new ATOM 0 HG3 ARG A 24 -9.418 -4.056 1.790 1.00 0.00 H new ATOM 0 HD2 ARG A 24 -10.170 -4.508 4.739 1.00 0.00 H new ATOM 0 HD3 ARG A 24 -8.513 -4.211 4.254 1.00 0.00 H new ATOM 0 HE ARG A 24 -10.637 -2.218 3.370 1.00 0.00 H new ATOM 0 HH11 ARG A 24 -9.875 -2.117 6.327 1.00 0.00 H new ATOM 0 HH12 ARG A 24 -8.559 -0.938 6.310 1.00 0.00 H new ATOM 0 HH21 ARG A 24 -8.173 -1.291 2.773 1.00 0.00 H new ATOM 0 HH22 ARG A 24 -7.547 -0.447 4.193 1.00 0.00 H new ATOM 356 N GLY A 25 -10.079 -5.358 -0.596 1.00 0.00 N ATOM 357 CA GLY A 25 -9.517 -4.801 -1.857 1.00 0.00 C ATOM 358 C GLY A 25 -8.854 -3.443 -1.676 1.00 0.00 C ATOM 359 O GLY A 25 -9.338 -2.599 -0.962 1.00 0.00 O ATOM 0 H GLY A 25 -9.486 -6.039 -0.122 1.00 0.00 H new ATOM 0 HA2 GLY A 25 -8.787 -5.502 -2.261 1.00 0.00 H new ATOM 0 HA3 GLY A 25 -10.316 -4.712 -2.594 1.00 0.00 H new ATOM 363 N PHE A 26 -7.753 -3.274 -2.345 1.00 0.00 N ATOM 364 CA PHE A 26 -6.952 -2.011 -2.298 1.00 0.00 C ATOM 365 C PHE A 26 -7.337 -1.159 -3.473 1.00 0.00 C ATOM 366 O PHE A 26 -7.980 -1.641 -4.383 1.00 0.00 O ATOM 367 CB PHE A 26 -5.416 -2.316 -2.379 1.00 0.00 C ATOM 368 CG PHE A 26 -5.146 -3.624 -3.125 1.00 0.00 C ATOM 369 CD1 PHE A 26 -5.512 -4.810 -2.535 1.00 0.00 C ATOM 370 CD2 PHE A 26 -4.542 -3.657 -4.357 1.00 0.00 C ATOM 371 CE1 PHE A 26 -5.292 -6.012 -3.134 1.00 0.00 C ATOM 372 CE2 PHE A 26 -4.312 -4.865 -4.973 1.00 0.00 C ATOM 373 CZ PHE A 26 -4.685 -6.053 -4.367 1.00 0.00 C ATOM 0 H PHE A 26 -7.353 -3.990 -2.952 1.00 0.00 H new ATOM 0 HA PHE A 26 -7.156 -1.499 -1.358 1.00 0.00 H new ATOM 0 HB2 PHE A 26 -4.907 -1.495 -2.884 1.00 0.00 H new ATOM 0 HB3 PHE A 26 -5.002 -2.377 -1.373 1.00 0.00 H new ATOM 0 HD1 PHE A 26 -5.989 -4.787 -1.566 1.00 0.00 H new ATOM 0 HD2 PHE A 26 -4.248 -2.737 -4.841 1.00 0.00 H new ATOM 0 HE1 PHE A 26 -5.592 -6.927 -2.645 1.00 0.00 H new ATOM 0 HE2 PHE A 26 -3.835 -4.887 -5.941 1.00 0.00 H new ATOM 0 HZ PHE A 26 -4.502 -6.998 -4.856 1.00 0.00 H new ATOM 383 N TYR A 27 -6.937 0.076 -3.434 1.00 0.00 N ATOM 384 CA TYR A 27 -7.317 0.920 -4.604 1.00 0.00 C ATOM 385 C TYR A 27 -6.113 1.047 -5.526 1.00 0.00 C ATOM 386 O TYR A 27 -6.239 1.525 -6.636 1.00 0.00 O ATOM 387 CB TYR A 27 -7.829 2.325 -4.105 1.00 0.00 C ATOM 388 CG TYR A 27 -9.308 2.268 -3.586 1.00 0.00 C ATOM 389 CD1 TYR A 27 -10.260 1.423 -4.147 1.00 0.00 C ATOM 390 CD2 TYR A 27 -9.728 3.080 -2.541 1.00 0.00 C ATOM 391 CE1 TYR A 27 -11.565 1.392 -3.685 1.00 0.00 C ATOM 392 CE2 TYR A 27 -11.040 3.044 -2.079 1.00 0.00 C ATOM 393 CZ TYR A 27 -11.968 2.197 -2.649 1.00 0.00 C ATOM 394 OH TYR A 27 -13.276 2.151 -2.204 1.00 0.00 O ATOM 0 H TYR A 27 -6.396 0.522 -2.693 1.00 0.00 H new ATOM 0 HA TYR A 27 -8.131 0.458 -5.163 1.00 0.00 H new ATOM 0 HB2 TYR A 27 -7.179 2.684 -3.307 1.00 0.00 H new ATOM 0 HB3 TYR A 27 -7.760 3.045 -4.920 1.00 0.00 H new ATOM 0 HD1 TYR A 27 -9.974 0.775 -4.963 1.00 0.00 H new ATOM 0 HD2 TYR A 27 -9.022 3.753 -2.077 1.00 0.00 H new ATOM 0 HE1 TYR A 27 -12.277 0.724 -4.147 1.00 0.00 H new ATOM 0 HE2 TYR A 27 -11.336 3.687 -1.264 1.00 0.00 H new ATOM 0 HH TYR A 27 -13.392 2.783 -1.464 1.00 0.00 H new ATOM 635 N ILE A 42 1.414 1.112 -5.131 1.00 0.00 N ATOM 636 CA ILE A 42 2.478 1.557 -4.192 1.00 0.00 C ATOM 637 C ILE A 42 3.684 2.056 -5.020 1.00 0.00 C ATOM 638 O ILE A 42 4.220 3.140 -4.954 1.00 0.00 O ATOM 639 CB ILE A 42 2.982 0.419 -3.303 1.00 0.00 C ATOM 640 CG1 ILE A 42 2.618 -1.012 -3.780 1.00 0.00 C ATOM 641 CG2 ILE A 42 2.392 0.676 -1.966 1.00 0.00 C ATOM 642 CD1 ILE A 42 1.198 -1.362 -3.387 1.00 0.00 C ATOM 0 HA ILE A 42 2.052 2.335 -3.559 1.00 0.00 H new ATOM 0 HB ILE A 42 4.072 0.425 -3.317 1.00 0.00 H new ATOM 0 HG12 ILE A 42 2.728 -1.079 -4.862 1.00 0.00 H new ATOM 0 HG13 ILE A 42 3.310 -1.733 -3.344 1.00 0.00 H new ATOM 0 HG21 ILE A 42 2.710 -0.102 -1.272 1.00 0.00 H new ATOM 0 HG22 ILE A 42 2.727 1.647 -1.601 1.00 0.00 H new ATOM 0 HG23 ILE A 42 1.305 0.673 -2.041 1.00 0.00 H new ATOM 0 HD11 ILE A 42 0.963 -2.369 -3.731 1.00 0.00 H new ATOM 0 HD12 ILE A 42 1.099 -1.317 -2.302 1.00 0.00 H new ATOM 0 HD13 ILE A 42 0.508 -0.652 -3.844 1.00 0.00 H new ATOM 654 N VAL A 43 4.025 1.085 -5.800 1.00 0.00 N ATOM 655 CA VAL A 43 5.144 1.099 -6.786 1.00 0.00 C ATOM 656 C VAL A 43 6.352 1.887 -6.320 1.00 0.00 C ATOM 657 O VAL A 43 7.000 1.366 -5.446 1.00 0.00 O ATOM 658 CB VAL A 43 4.655 1.649 -8.183 1.00 0.00 C ATOM 659 CG1 VAL A 43 4.465 0.428 -9.089 1.00 0.00 C ATOM 660 CG2 VAL A 43 3.331 2.417 -8.137 1.00 0.00 C ATOM 0 H VAL A 43 3.526 0.195 -5.795 1.00 0.00 H new ATOM 0 HA VAL A 43 5.462 0.061 -6.887 1.00 0.00 H new ATOM 0 HB VAL A 43 5.403 2.358 -8.539 1.00 0.00 H new ATOM 0 HG11 VAL A 43 4.126 0.754 -10.072 1.00 0.00 H new ATOM 0 HG12 VAL A 43 5.412 -0.102 -9.189 1.00 0.00 H new ATOM 0 HG13 VAL A 43 3.722 -0.238 -8.651 1.00 0.00 H new ATOM 0 HG21 VAL A 43 3.073 2.757 -9.140 1.00 0.00 H new ATOM 0 HG22 VAL A 43 2.544 1.763 -7.762 1.00 0.00 H new ATOM 0 HG23 VAL A 43 3.433 3.278 -7.477 1.00 0.00 H new ATOM 670 N GLU A 44 6.670 3.054 -6.817 1.00 0.00 N ATOM 671 CA GLU A 44 7.887 3.764 -6.312 1.00 0.00 C ATOM 672 C GLU A 44 8.198 3.582 -4.810 1.00 0.00 C ATOM 673 O GLU A 44 9.344 3.618 -4.413 1.00 0.00 O ATOM 674 CB GLU A 44 7.726 5.239 -6.655 1.00 0.00 C ATOM 675 CG GLU A 44 7.850 5.380 -8.187 1.00 0.00 C ATOM 676 CD GLU A 44 7.470 6.801 -8.575 1.00 0.00 C ATOM 677 OE1 GLU A 44 8.324 7.670 -8.506 1.00 0.00 O ATOM 678 OE2 GLU A 44 6.313 6.934 -8.928 1.00 0.00 O ATOM 0 H GLU A 44 6.147 3.544 -7.543 1.00 0.00 H new ATOM 0 HA GLU A 44 8.748 3.312 -6.804 1.00 0.00 H new ATOM 0 HB2 GLU A 44 6.759 5.608 -6.314 1.00 0.00 H new ATOM 0 HB3 GLU A 44 8.489 5.834 -6.153 1.00 0.00 H new ATOM 0 HG2 GLU A 44 8.869 5.160 -8.506 1.00 0.00 H new ATOM 0 HG3 GLU A 44 7.198 4.664 -8.687 1.00 0.00 H new ATOM 685 N GLU A 45 7.220 3.378 -3.978 1.00 0.00 N ATOM 686 CA GLU A 45 7.560 3.200 -2.522 1.00 0.00 C ATOM 687 C GLU A 45 7.803 1.715 -2.246 1.00 0.00 C ATOM 688 O GLU A 45 8.650 1.362 -1.450 1.00 0.00 O ATOM 689 CB GLU A 45 6.435 3.619 -1.610 1.00 0.00 C ATOM 690 CG GLU A 45 5.517 4.502 -2.372 1.00 0.00 C ATOM 691 CD GLU A 45 4.354 4.913 -1.495 1.00 0.00 C ATOM 692 OE1 GLU A 45 4.553 5.731 -0.611 1.00 0.00 O ATOM 693 OE2 GLU A 45 3.320 4.347 -1.782 1.00 0.00 O ATOM 0 H GLU A 45 6.230 3.326 -4.219 1.00 0.00 H new ATOM 0 HA GLU A 45 8.436 3.819 -2.326 1.00 0.00 H new ATOM 0 HB2 GLU A 45 5.900 2.744 -1.241 1.00 0.00 H new ATOM 0 HB3 GLU A 45 6.828 4.143 -0.739 1.00 0.00 H new ATOM 0 HG2 GLU A 45 6.053 5.386 -2.719 1.00 0.00 H new ATOM 0 HG3 GLU A 45 5.151 3.983 -3.258 1.00 0.00 H new ATOM 700 N CYS A 46 7.043 0.875 -2.901 1.00 0.00 N ATOM 701 CA CYS A 46 7.242 -0.578 -2.667 1.00 0.00 C ATOM 702 C CYS A 46 8.272 -0.982 -3.723 1.00 0.00 C ATOM 703 O CYS A 46 9.358 -1.424 -3.415 1.00 0.00 O ATOM 704 CB CYS A 46 5.893 -1.305 -2.841 1.00 0.00 C ATOM 705 SG CYS A 46 5.933 -3.080 -2.542 1.00 0.00 S ATOM 0 H CYS A 46 6.314 1.126 -3.569 1.00 0.00 H new ATOM 0 HA CYS A 46 7.591 -0.831 -1.666 1.00 0.00 H new ATOM 0 HB2 CYS A 46 5.166 -0.855 -2.164 1.00 0.00 H new ATOM 0 HB3 CYS A 46 5.534 -1.132 -3.855 1.00 0.00 H new ATOM 710 N CYS A 47 7.896 -0.799 -4.960 1.00 0.00 N ATOM 711 CA CYS A 47 8.786 -1.135 -6.104 1.00 0.00 C ATOM 712 C CYS A 47 10.182 -0.532 -5.843 1.00 0.00 C ATOM 713 O CYS A 47 11.162 -1.247 -5.819 1.00 0.00 O ATOM 714 CB CYS A 47 8.294 -0.531 -7.450 1.00 0.00 C ATOM 715 SG CYS A 47 9.427 -0.770 -8.845 1.00 0.00 S ATOM 0 H CYS A 47 6.987 -0.422 -5.229 1.00 0.00 H new ATOM 0 HA CYS A 47 8.797 -2.222 -6.182 1.00 0.00 H new ATOM 0 HB2 CYS A 47 7.331 -0.975 -7.701 1.00 0.00 H new ATOM 0 HB3 CYS A 47 8.127 0.537 -7.314 1.00 0.00 H new ATOM 720 N PHE A 48 10.243 0.772 -5.654 1.00 0.00 N ATOM 721 CA PHE A 48 11.522 1.446 -5.405 1.00 0.00 C ATOM 722 C PHE A 48 11.867 1.627 -3.908 1.00 0.00 C ATOM 723 O PHE A 48 12.995 1.328 -3.579 1.00 0.00 O ATOM 724 CB PHE A 48 11.411 2.765 -6.142 1.00 0.00 C ATOM 725 CG PHE A 48 11.708 2.779 -7.651 1.00 0.00 C ATOM 726 CD1 PHE A 48 11.542 1.658 -8.437 1.00 0.00 C ATOM 727 CD2 PHE A 48 12.122 3.956 -8.252 1.00 0.00 C ATOM 728 CE1 PHE A 48 11.784 1.703 -9.793 1.00 0.00 C ATOM 729 CE2 PHE A 48 12.365 4.009 -9.611 1.00 0.00 C ATOM 730 CZ PHE A 48 12.197 2.878 -10.387 1.00 0.00 C ATOM 0 H PHE A 48 9.432 1.391 -5.666 1.00 0.00 H new ATOM 0 HA PHE A 48 12.353 0.838 -5.763 1.00 0.00 H new ATOM 0 HB2 PHE A 48 10.399 3.143 -5.998 1.00 0.00 H new ATOM 0 HB3 PHE A 48 12.087 3.473 -5.663 1.00 0.00 H new ATOM 0 HD1 PHE A 48 11.218 0.733 -7.984 1.00 0.00 H new ATOM 0 HD2 PHE A 48 12.257 4.843 -7.651 1.00 0.00 H new ATOM 0 HE1 PHE A 48 11.650 0.815 -10.393 1.00 0.00 H new ATOM 0 HE2 PHE A 48 12.686 4.934 -10.067 1.00 0.00 H new ATOM 0 HZ PHE A 48 12.387 2.913 -11.450 1.00 0.00 H new ATOM 740 N ARG A 49 11.004 2.090 -3.017 1.00 0.00 N ATOM 741 CA ARG A 49 11.516 2.197 -1.596 1.00 0.00 C ATOM 742 C ARG A 49 11.339 0.879 -0.821 1.00 0.00 C ATOM 743 O ARG A 49 11.801 -0.155 -1.267 1.00 0.00 O ATOM 744 CB ARG A 49 10.779 3.417 -0.906 1.00 0.00 C ATOM 745 CG ARG A 49 11.117 4.746 -1.669 1.00 0.00 C ATOM 746 CD ARG A 49 12.626 5.105 -1.465 1.00 0.00 C ATOM 747 NE ARG A 49 12.961 6.414 -2.126 1.00 0.00 N ATOM 748 CZ ARG A 49 12.444 7.528 -1.704 1.00 0.00 C ATOM 749 NH1 ARG A 49 13.088 8.186 -0.786 1.00 0.00 N ATOM 750 NH2 ARG A 49 11.321 7.903 -2.232 1.00 0.00 N ATOM 0 H ARG A 49 10.041 2.379 -3.188 1.00 0.00 H new ATOM 0 HA ARG A 49 12.591 2.380 -1.597 1.00 0.00 H new ATOM 0 HB2 ARG A 49 9.702 3.250 -0.908 1.00 0.00 H new ATOM 0 HB3 ARG A 49 11.088 3.497 0.136 1.00 0.00 H new ATOM 0 HG2 ARG A 49 10.901 4.631 -2.731 1.00 0.00 H new ATOM 0 HG3 ARG A 49 10.488 5.557 -1.302 1.00 0.00 H new ATOM 0 HD2 ARG A 49 12.849 5.164 -0.400 1.00 0.00 H new ATOM 0 HD3 ARG A 49 13.251 4.314 -1.879 1.00 0.00 H new ATOM 0 HE ARG A 49 13.604 6.427 -2.918 1.00 0.00 H new ATOM 0 HH11 ARG A 49 13.969 7.823 -0.422 1.00 0.00 H new ATOM 0 HH12 ARG A 49 12.712 9.065 -0.430 1.00 0.00 H new ATOM 0 HH21 ARG A 49 10.878 7.329 -2.950 1.00 0.00 H new ATOM 0 HH22 ARG A 49 10.880 8.772 -1.930 1.00 0.00 H new ATOM 764 N SER A 50 10.713 0.929 0.314 1.00 0.00 N ATOM 765 CA SER A 50 10.492 -0.298 1.133 1.00 0.00 C ATOM 766 C SER A 50 9.052 -0.525 1.642 1.00 0.00 C ATOM 767 O SER A 50 8.536 0.212 2.463 1.00 0.00 O ATOM 768 CB SER A 50 11.482 -0.237 2.318 1.00 0.00 C ATOM 769 OG SER A 50 11.457 1.111 2.782 1.00 0.00 O ATOM 0 H SER A 50 10.335 1.784 0.722 1.00 0.00 H new ATOM 0 HA SER A 50 10.664 -1.153 0.479 1.00 0.00 H new ATOM 0 HB2 SER A 50 11.187 -0.927 3.108 1.00 0.00 H new ATOM 0 HB3 SER A 50 12.486 -0.523 2.003 1.00 0.00 H new ATOM 0 HG SER A 50 10.528 1.412 2.864 1.00 0.00 H new ATOM 775 N CYS A 51 8.433 -1.555 1.127 1.00 0.00 N ATOM 776 CA CYS A 51 7.039 -1.901 1.530 1.00 0.00 C ATOM 777 C CYS A 51 7.099 -2.683 2.856 1.00 0.00 C ATOM 778 O CYS A 51 6.654 -3.812 2.951 1.00 0.00 O ATOM 779 CB CYS A 51 6.397 -2.769 0.422 1.00 0.00 C ATOM 780 SG CYS A 51 7.330 -3.116 -1.083 1.00 0.00 S ATOM 0 H CYS A 51 8.842 -2.181 0.433 1.00 0.00 H new ATOM 0 HA CYS A 51 6.439 -1.001 1.665 1.00 0.00 H new ATOM 0 HB2 CYS A 51 6.130 -3.726 0.870 1.00 0.00 H new ATOM 0 HB3 CYS A 51 5.466 -2.285 0.126 1.00 0.00 H new ATOM 785 N ASP A 52 7.629 -2.085 3.880 1.00 0.00 N ATOM 786 CA ASP A 52 7.734 -2.773 5.215 1.00 0.00 C ATOM 787 C ASP A 52 6.399 -2.777 5.990 1.00 0.00 C ATOM 788 O ASP A 52 6.343 -2.613 7.199 1.00 0.00 O ATOM 789 CB ASP A 52 8.792 -2.052 6.007 1.00 0.00 C ATOM 790 CG ASP A 52 10.183 -2.121 5.362 1.00 0.00 C ATOM 791 OD1 ASP A 52 10.386 -2.844 4.399 1.00 0.00 O ATOM 792 OD2 ASP A 52 11.000 -1.402 5.917 1.00 0.00 O ATOM 0 H ASP A 52 8.002 -1.136 3.860 1.00 0.00 H new ATOM 0 HA ASP A 52 7.994 -3.820 5.056 1.00 0.00 H new ATOM 0 HB2 ASP A 52 8.503 -1.007 6.120 1.00 0.00 H new ATOM 0 HB3 ASP A 52 8.841 -2.480 7.008 1.00 0.00 H new ATOM 797 N LEU A 53 5.391 -2.993 5.205 1.00 0.00 N ATOM 798 CA LEU A 53 3.942 -3.063 5.563 1.00 0.00 C ATOM 799 C LEU A 53 3.519 -1.586 5.549 1.00 0.00 C ATOM 800 O LEU A 53 4.087 -0.837 4.770 1.00 0.00 O ATOM 801 CB LEU A 53 3.770 -3.742 6.987 1.00 0.00 C ATOM 802 CG LEU A 53 2.768 -4.942 6.959 1.00 0.00 C ATOM 803 CD1 LEU A 53 1.347 -4.501 6.622 1.00 0.00 C ATOM 804 CD2 LEU A 53 3.149 -5.984 5.881 1.00 0.00 C ATOM 0 H LEU A 53 5.534 -3.142 4.206 1.00 0.00 H new ATOM 0 HA LEU A 53 3.333 -3.666 4.889 1.00 0.00 H new ATOM 0 HB2 LEU A 53 4.741 -4.091 7.340 1.00 0.00 H new ATOM 0 HB3 LEU A 53 3.420 -2.997 7.702 1.00 0.00 H new ATOM 0 HG LEU A 53 2.817 -5.368 7.961 1.00 0.00 H new ATOM 0 HD11 LEU A 53 0.689 -5.370 6.615 1.00 0.00 H new ATOM 0 HD12 LEU A 53 1.000 -3.789 7.371 1.00 0.00 H new ATOM 0 HD13 LEU A 53 1.336 -4.029 5.640 1.00 0.00 H new ATOM 0 HD21 LEU A 53 2.428 -6.801 5.894 1.00 0.00 H new ATOM 0 HD22 LEU A 53 3.143 -5.511 4.899 1.00 0.00 H new ATOM 0 HD23 LEU A 53 4.145 -6.375 6.089 1.00 0.00 H new ATOM 816 N ALA A 54 2.568 -1.214 6.372 1.00 0.00 N ATOM 817 CA ALA A 54 2.076 0.202 6.445 1.00 0.00 C ATOM 818 C ALA A 54 1.541 0.670 5.091 1.00 0.00 C ATOM 819 O ALA A 54 0.353 0.834 4.923 1.00 0.00 O ATOM 820 CB ALA A 54 3.234 1.127 6.904 1.00 0.00 C ATOM 0 H ALA A 54 2.098 -1.851 7.015 1.00 0.00 H new ATOM 0 HA ALA A 54 1.259 0.249 7.165 1.00 0.00 H new ATOM 0 HB1 ALA A 54 2.878 2.156 6.958 1.00 0.00 H new ATOM 0 HB2 ALA A 54 3.583 0.812 7.887 1.00 0.00 H new ATOM 0 HB3 ALA A 54 4.055 1.064 6.190 1.00 0.00 H new ATOM 826 N LEU A 55 2.379 0.882 4.123 1.00 0.00 N ATOM 827 CA LEU A 55 1.904 1.331 2.809 1.00 0.00 C ATOM 828 C LEU A 55 0.908 0.348 2.190 1.00 0.00 C ATOM 829 O LEU A 55 -0.110 0.710 1.638 1.00 0.00 O ATOM 830 CB LEU A 55 3.135 1.489 2.007 1.00 0.00 C ATOM 831 CG LEU A 55 3.450 2.972 1.859 1.00 0.00 C ATOM 832 CD1 LEU A 55 4.819 3.056 1.220 1.00 0.00 C ATOM 833 CD2 LEU A 55 2.376 3.681 0.980 1.00 0.00 C ATOM 0 H LEU A 55 3.389 0.759 4.196 1.00 0.00 H new ATOM 0 HA LEU A 55 1.343 2.264 2.867 1.00 0.00 H new ATOM 0 HB2 LEU A 55 3.966 0.975 2.490 1.00 0.00 H new ATOM 0 HB3 LEU A 55 3.005 1.033 1.026 1.00 0.00 H new ATOM 0 HG LEU A 55 3.440 3.475 2.826 1.00 0.00 H new ATOM 0 HD11 LEU A 55 5.096 4.102 1.090 1.00 0.00 H new ATOM 0 HD12 LEU A 55 5.550 2.564 1.861 1.00 0.00 H new ATOM 0 HD13 LEU A 55 4.798 2.563 0.248 1.00 0.00 H new ATOM 0 HD21 LEU A 55 2.622 4.739 0.888 1.00 0.00 H new ATOM 0 HD22 LEU A 55 2.358 3.226 -0.010 1.00 0.00 H new ATOM 0 HD23 LEU A 55 1.396 3.575 1.446 1.00 0.00 H new ATOM 845 N LEU A 56 1.234 -0.902 2.290 1.00 0.00 N ATOM 846 CA LEU A 56 0.299 -1.897 1.706 1.00 0.00 C ATOM 847 C LEU A 56 -0.997 -2.037 2.514 1.00 0.00 C ATOM 848 O LEU A 56 -2.044 -2.175 1.906 1.00 0.00 O ATOM 849 CB LEU A 56 0.898 -3.274 1.667 1.00 0.00 C ATOM 850 CG LEU A 56 2.245 -3.479 0.933 1.00 0.00 C ATOM 851 CD1 LEU A 56 2.619 -2.367 -0.043 1.00 0.00 C ATOM 852 CD2 LEU A 56 3.354 -3.710 1.966 1.00 0.00 C ATOM 0 H LEU A 56 2.075 -1.272 2.733 1.00 0.00 H new ATOM 0 HA LEU A 56 0.094 -1.519 0.705 1.00 0.00 H new ATOM 0 HB2 LEU A 56 1.029 -3.607 2.697 1.00 0.00 H new ATOM 0 HB3 LEU A 56 0.167 -3.939 1.208 1.00 0.00 H new ATOM 0 HG LEU A 56 2.123 -4.360 0.303 1.00 0.00 H new ATOM 0 HD11 LEU A 56 3.577 -2.598 -0.508 1.00 0.00 H new ATOM 0 HD12 LEU A 56 1.852 -2.285 -0.813 1.00 0.00 H new ATOM 0 HD13 LEU A 56 2.696 -1.422 0.494 1.00 0.00 H new ATOM 0 HD21 LEU A 56 4.305 -3.855 1.453 1.00 0.00 H new ATOM 0 HD22 LEU A 56 3.425 -2.844 2.624 1.00 0.00 H new ATOM 0 HD23 LEU A 56 3.122 -4.596 2.557 1.00 0.00 H new ATOM 864 N GLU A 57 -0.926 -2.001 3.825 1.00 0.00 N ATOM 865 CA GLU A 57 -2.192 -2.148 4.575 1.00 0.00 C ATOM 866 C GLU A 57 -3.033 -0.871 4.332 1.00 0.00 C ATOM 867 O GLU A 57 -4.247 -0.911 4.344 1.00 0.00 O ATOM 868 CB GLU A 57 -1.861 -2.375 6.088 1.00 0.00 C ATOM 869 CG GLU A 57 -0.815 -1.404 6.676 1.00 0.00 C ATOM 870 CD GLU A 57 -1.515 -0.259 7.419 1.00 0.00 C ATOM 871 OE1 GLU A 57 -2.181 -0.594 8.384 1.00 0.00 O ATOM 872 OE2 GLU A 57 -1.348 0.871 6.998 1.00 0.00 O ATOM 0 H GLU A 57 -0.079 -1.881 4.380 1.00 0.00 H new ATOM 0 HA GLU A 57 -2.771 -3.009 4.241 1.00 0.00 H new ATOM 0 HB2 GLU A 57 -2.782 -2.286 6.664 1.00 0.00 H new ATOM 0 HB3 GLU A 57 -1.501 -3.396 6.217 1.00 0.00 H new ATOM 0 HG2 GLU A 57 -0.154 -1.939 7.358 1.00 0.00 H new ATOM 0 HG3 GLU A 57 -0.192 -1.002 5.877 1.00 0.00 H new ATOM 879 N THR A 58 -2.363 0.242 4.110 1.00 0.00 N ATOM 880 CA THR A 58 -3.090 1.534 3.854 1.00 0.00 C ATOM 881 C THR A 58 -3.484 1.614 2.359 1.00 0.00 C ATOM 882 O THR A 58 -4.476 2.236 2.038 1.00 0.00 O ATOM 883 CB THR A 58 -2.151 2.729 4.290 1.00 0.00 C ATOM 884 OG1 THR A 58 -2.873 3.945 4.107 1.00 0.00 O ATOM 885 CG2 THR A 58 -0.993 2.951 3.354 1.00 0.00 C ATOM 0 H THR A 58 -1.345 0.311 4.095 1.00 0.00 H new ATOM 0 HA THR A 58 -4.010 1.591 4.435 1.00 0.00 H new ATOM 0 HB THR A 58 -1.825 2.488 5.302 1.00 0.00 H new ATOM 0 HG1 THR A 58 -2.311 4.702 4.373 1.00 0.00 H new ATOM 0 HG21 THR A 58 -0.390 3.785 3.713 1.00 0.00 H new ATOM 0 HG22 THR A 58 -0.380 2.051 3.314 1.00 0.00 H new ATOM 0 HG23 THR A 58 -1.370 3.178 2.357 1.00 0.00 H new ATOM 893 N TYR A 59 -2.728 1.000 1.467 1.00 0.00 N ATOM 894 CA TYR A 59 -3.114 1.062 0.015 1.00 0.00 C ATOM 895 C TYR A 59 -4.476 0.341 -0.096 1.00 0.00 C ATOM 896 O TYR A 59 -5.255 0.574 -1.010 1.00 0.00 O ATOM 897 CB TYR A 59 -2.010 0.377 -0.847 1.00 0.00 C ATOM 898 CG TYR A 59 -1.379 1.487 -1.711 1.00 0.00 C ATOM 899 CD1 TYR A 59 -0.351 2.292 -1.255 1.00 0.00 C ATOM 900 CD2 TYR A 59 -1.885 1.706 -2.970 1.00 0.00 C ATOM 901 CE1 TYR A 59 0.154 3.301 -2.065 1.00 0.00 C ATOM 902 CE2 TYR A 59 -1.384 2.710 -3.772 1.00 0.00 C ATOM 903 CZ TYR A 59 -0.365 3.518 -3.334 1.00 0.00 C ATOM 904 OH TYR A 59 0.097 4.535 -4.148 1.00 0.00 O ATOM 0 H TYR A 59 -1.881 0.472 1.676 1.00 0.00 H new ATOM 0 HA TYR A 59 -3.204 2.084 -0.353 1.00 0.00 H new ATOM 0 HB2 TYR A 59 -1.260 -0.095 -0.213 1.00 0.00 H new ATOM 0 HB3 TYR A 59 -2.437 -0.407 -1.473 1.00 0.00 H new ATOM 0 HD1 TYR A 59 0.059 2.136 -0.268 1.00 0.00 H new ATOM 0 HD2 TYR A 59 -2.687 1.083 -3.337 1.00 0.00 H new ATOM 0 HE1 TYR A 59 0.959 3.923 -1.704 1.00 0.00 H new ATOM 0 HE2 TYR A 59 -1.799 2.862 -4.757 1.00 0.00 H new ATOM 0 HH TYR A 59 -0.392 4.522 -4.997 1.00 0.00 H new ATOM 914 N CYS A 60 -4.685 -0.544 0.848 1.00 0.00 N ATOM 915 CA CYS A 60 -5.935 -1.316 0.942 1.00 0.00 C ATOM 916 C CYS A 60 -7.158 -0.399 0.949 1.00 0.00 C ATOM 917 O CYS A 60 -7.072 0.774 1.235 1.00 0.00 O ATOM 918 CB CYS A 60 -5.916 -2.091 2.195 1.00 0.00 C ATOM 919 SG CYS A 60 -7.278 -3.262 2.269 1.00 0.00 S ATOM 0 H CYS A 60 -4.006 -0.761 1.578 1.00 0.00 H new ATOM 0 HA CYS A 60 -6.003 -1.972 0.074 1.00 0.00 H new ATOM 0 HB2 CYS A 60 -4.970 -2.626 2.278 1.00 0.00 H new ATOM 0 HB3 CYS A 60 -5.973 -1.411 3.045 1.00 0.00 H new ATOM 924 N ALA A 61 -8.294 -0.958 0.658 1.00 0.00 N ATOM 925 CA ALA A 61 -9.554 -0.165 0.625 1.00 0.00 C ATOM 926 C ALA A 61 -10.701 -1.096 1.000 1.00 0.00 C ATOM 927 O ALA A 61 -10.473 -2.171 1.496 1.00 0.00 O ATOM 928 CB ALA A 61 -9.750 0.332 -0.770 1.00 0.00 C ATOM 0 H ALA A 61 -8.407 -1.947 0.438 1.00 0.00 H new ATOM 0 HA ALA A 61 -9.515 0.677 1.316 1.00 0.00 H new ATOM 0 HB1 ALA A 61 -10.668 0.917 -0.822 1.00 0.00 H new ATOM 0 HB2 ALA A 61 -8.904 0.957 -1.056 1.00 0.00 H new ATOM 0 HB3 ALA A 61 -9.821 -0.516 -1.452 1.00 0.00 H new