USER MOD reduce.3.24.130724 H: found=0, std=0, add=348, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 351 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 9 CYS SG : rot 180:sc= 0 USER MOD Single : A 12 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 15 TYR OH : rot 180:sc= 0 USER MOD Single : A 17 TYR OH : rot 180:sc= 0 USER MOD Single : A 20 GLN : amide:sc= -0.109 K(o=-0.11,f=-0.61) USER MOD Single : A 21 THR OG1 : rot 180:sc= 0 USER MOD Single : A 26 SER OG : rot 180:sc= -0.18 USER MOD Single : A 37 ASN : amide:sc= -3.56! C(o=-3.6!,f=-11!) USER MOD Single : A 60 SER OG : rot -148:sc= 1.57 USER MOD ----------------------------------------------------------------- ATOM 82 N CYS A 9 1.710 -9.361 0.881 1.00 0.00 N ATOM 83 CA CYS A 9 2.702 -8.506 0.239 1.00 0.00 C ATOM 84 C CYS A 9 2.932 -7.235 1.052 1.00 0.00 C ATOM 85 O CYS A 9 2.098 -6.851 1.872 1.00 0.00 O ATOM 86 CB CYS A 9 2.255 -8.146 -1.178 1.00 0.00 C ATOM 87 SG CYS A 9 2.531 -9.455 -2.394 1.00 0.00 S ATOM 0 HA CYS A 9 3.641 -9.057 0.186 1.00 0.00 H new ATOM 0 HB2 CYS A 9 1.194 -7.899 -1.161 1.00 0.00 H new ATOM 0 HB3 CYS A 9 2.786 -7.250 -1.498 1.00 0.00 H new ATOM 0 HG CYS A 9 2.119 -9.057 -3.561 1.00 0.00 H new ATOM 93 N PHE A 10 4.069 -6.588 0.819 1.00 0.00 N ATOM 94 CA PHE A 10 4.410 -5.362 1.531 1.00 0.00 C ATOM 95 C PHE A 10 4.974 -4.316 0.574 1.00 0.00 C ATOM 96 O PHE A 10 5.606 -4.652 -0.428 1.00 0.00 O ATOM 97 CB PHE A 10 5.424 -5.655 2.639 1.00 0.00 C ATOM 98 CG PHE A 10 4.830 -6.363 3.823 1.00 0.00 C ATOM 99 CD1 PHE A 10 4.210 -5.648 4.835 1.00 0.00 C ATOM 100 CD2 PHE A 10 4.891 -7.744 3.924 1.00 0.00 C ATOM 101 CE1 PHE A 10 3.662 -6.297 5.926 1.00 0.00 C ATOM 102 CE2 PHE A 10 4.344 -8.398 5.012 1.00 0.00 C ATOM 103 CZ PHE A 10 3.730 -7.673 6.015 1.00 0.00 C ATOM 0 H PHE A 10 4.770 -6.892 0.143 1.00 0.00 H new ATOM 0 HA PHE A 10 3.498 -4.966 1.978 1.00 0.00 H new ATOM 0 HB2 PHE A 10 6.232 -6.262 2.230 1.00 0.00 H new ATOM 0 HB3 PHE A 10 5.868 -4.717 2.972 1.00 0.00 H new ATOM 0 HD1 PHE A 10 4.154 -4.571 4.771 1.00 0.00 H new ATOM 0 HD2 PHE A 10 5.371 -8.316 3.144 1.00 0.00 H new ATOM 0 HE1 PHE A 10 3.181 -5.728 6.708 1.00 0.00 H new ATOM 0 HE2 PHE A 10 4.397 -9.475 5.078 1.00 0.00 H new ATOM 0 HZ PHE A 10 3.304 -8.182 6.867 1.00 0.00 H new ATOM 113 N VAL A 11 4.740 -3.046 0.889 1.00 0.00 N ATOM 114 CA VAL A 11 5.225 -1.950 0.059 1.00 0.00 C ATOM 115 C VAL A 11 5.679 -0.772 0.913 1.00 0.00 C ATOM 116 O VAL A 11 5.168 -0.554 2.012 1.00 0.00 O ATOM 117 CB VAL A 11 4.141 -1.469 -0.924 1.00 0.00 C ATOM 118 CG1 VAL A 11 3.847 -2.542 -1.961 1.00 0.00 C ATOM 119 CG2 VAL A 11 2.877 -1.080 -0.174 1.00 0.00 C ATOM 0 H VAL A 11 4.217 -2.751 1.714 1.00 0.00 H new ATOM 0 HA VAL A 11 6.074 -2.333 -0.506 1.00 0.00 H new ATOM 0 HB VAL A 11 4.513 -0.587 -1.445 1.00 0.00 H new ATOM 0 HG11 VAL A 11 3.079 -2.184 -2.647 1.00 0.00 H new ATOM 0 HG12 VAL A 11 4.756 -2.767 -2.519 1.00 0.00 H new ATOM 0 HG13 VAL A 11 3.495 -3.445 -1.461 1.00 0.00 H new ATOM 0 HG21 VAL A 11 2.122 -0.743 -0.884 1.00 0.00 H new ATOM 0 HG22 VAL A 11 2.499 -1.943 0.375 1.00 0.00 H new ATOM 0 HG23 VAL A 11 3.102 -0.275 0.526 1.00 0.00 H new ATOM 129 N LYS A 12 6.644 -0.015 0.402 1.00 0.00 N ATOM 130 CA LYS A 12 7.168 1.144 1.116 1.00 0.00 C ATOM 131 C LYS A 12 6.624 2.440 0.524 1.00 0.00 C ATOM 132 O LYS A 12 6.307 2.506 -0.663 1.00 0.00 O ATOM 133 CB LYS A 12 8.697 1.150 1.067 1.00 0.00 C ATOM 134 CG LYS A 12 9.316 2.442 1.571 1.00 0.00 C ATOM 135 CD LYS A 12 10.797 2.273 1.865 1.00 0.00 C ATOM 136 CE LYS A 12 11.557 3.576 1.665 1.00 0.00 C ATOM 137 NZ LYS A 12 12.795 3.628 2.492 1.00 0.00 N ATOM 0 H LYS A 12 7.080 -0.183 -0.505 1.00 0.00 H new ATOM 0 HA LYS A 12 6.844 1.077 2.155 1.00 0.00 H new ATOM 0 HB2 LYS A 12 9.075 0.319 1.663 1.00 0.00 H new ATOM 0 HB3 LYS A 12 9.020 0.978 0.040 1.00 0.00 H new ATOM 0 HG2 LYS A 12 9.179 3.227 0.827 1.00 0.00 H new ATOM 0 HG3 LYS A 12 8.799 2.766 2.475 1.00 0.00 H new ATOM 0 HD2 LYS A 12 10.928 1.928 2.890 1.00 0.00 H new ATOM 0 HD3 LYS A 12 11.213 1.504 1.214 1.00 0.00 H new ATOM 0 HE2 LYS A 12 11.818 3.686 0.613 1.00 0.00 H new ATOM 0 HE3 LYS A 12 10.912 4.416 1.923 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 13.285 4.531 2.328 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 12.544 3.548 3.498 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 13.422 2.841 2.228 1.00 0.00 H new ATOM 151 N ALA A 13 6.519 3.469 1.359 1.00 0.00 N ATOM 152 CA ALA A 13 6.017 4.764 0.917 1.00 0.00 C ATOM 153 C ALA A 13 7.162 5.692 0.527 1.00 0.00 C ATOM 154 O ALA A 13 7.839 6.255 1.388 1.00 0.00 O ATOM 155 CB ALA A 13 5.167 5.400 2.006 1.00 0.00 C ATOM 0 H ALA A 13 6.775 3.430 2.346 1.00 0.00 H new ATOM 0 HA ALA A 13 5.397 4.604 0.035 1.00 0.00 H new ATOM 0 HB1 ALA A 13 4.799 6.367 1.662 1.00 0.00 H new ATOM 0 HB2 ALA A 13 4.322 4.750 2.234 1.00 0.00 H new ATOM 0 HB3 ALA A 13 5.770 5.540 2.903 1.00 0.00 H new ATOM 161 N LEU A 14 7.375 5.847 -0.775 1.00 0.00 N ATOM 162 CA LEU A 14 8.439 6.708 -1.280 1.00 0.00 C ATOM 163 C LEU A 14 8.249 8.145 -0.805 1.00 0.00 C ATOM 164 O LEU A 14 9.213 8.826 -0.454 1.00 0.00 O ATOM 165 CB LEU A 14 8.476 6.665 -2.808 1.00 0.00 C ATOM 166 CG LEU A 14 8.685 5.286 -3.436 1.00 0.00 C ATOM 167 CD1 LEU A 14 8.420 5.335 -4.933 1.00 0.00 C ATOM 168 CD2 LEU A 14 10.094 4.782 -3.159 1.00 0.00 C ATOM 0 H LEU A 14 6.825 5.387 -1.501 1.00 0.00 H new ATOM 0 HA LEU A 14 9.387 6.338 -0.889 1.00 0.00 H new ATOM 0 HB2 LEU A 14 7.540 7.076 -3.186 1.00 0.00 H new ATOM 0 HB3 LEU A 14 9.274 7.323 -3.151 1.00 0.00 H new ATOM 0 HG LEU A 14 7.976 4.592 -2.985 1.00 0.00 H new ATOM 0 HD11 LEU A 14 8.574 4.345 -5.362 1.00 0.00 H new ATOM 0 HD12 LEU A 14 7.392 5.652 -5.110 1.00 0.00 H new ATOM 0 HD13 LEU A 14 9.104 6.043 -5.401 1.00 0.00 H new ATOM 0 HD21 LEU A 14 10.225 3.800 -3.613 1.00 0.00 H new ATOM 0 HD22 LEU A 14 10.819 5.477 -3.583 1.00 0.00 H new ATOM 0 HD23 LEU A 14 10.249 4.708 -2.083 1.00 0.00 H new ATOM 180 N TYR A 15 7.001 8.598 -0.794 1.00 0.00 N ATOM 181 CA TYR A 15 6.684 9.954 -0.362 1.00 0.00 C ATOM 182 C TYR A 15 5.512 9.955 0.616 1.00 0.00 C ATOM 183 O TYR A 15 4.503 9.286 0.393 1.00 0.00 O ATOM 184 CB TYR A 15 6.355 10.833 -1.569 1.00 0.00 C ATOM 185 CG TYR A 15 7.283 10.620 -2.744 1.00 0.00 C ATOM 186 CD1 TYR A 15 7.079 9.572 -3.634 1.00 0.00 C ATOM 187 CD2 TYR A 15 8.363 11.466 -2.963 1.00 0.00 C ATOM 188 CE1 TYR A 15 7.925 9.374 -4.708 1.00 0.00 C ATOM 189 CE2 TYR A 15 9.213 11.275 -4.036 1.00 0.00 C ATOM 190 CZ TYR A 15 8.990 10.228 -4.905 1.00 0.00 C ATOM 191 OH TYR A 15 9.835 10.034 -5.973 1.00 0.00 O ATOM 0 H TYR A 15 6.192 8.046 -1.079 1.00 0.00 H new ATOM 0 HA TYR A 15 7.559 10.359 0.147 1.00 0.00 H new ATOM 0 HB2 TYR A 15 5.331 10.634 -1.885 1.00 0.00 H new ATOM 0 HB3 TYR A 15 6.398 11.880 -1.268 1.00 0.00 H new ATOM 0 HD1 TYR A 15 6.246 8.902 -3.483 1.00 0.00 H new ATOM 0 HD2 TYR A 15 8.541 12.286 -2.284 1.00 0.00 H new ATOM 0 HE1 TYR A 15 7.753 8.554 -5.390 1.00 0.00 H new ATOM 0 HE2 TYR A 15 10.047 11.942 -4.193 1.00 0.00 H new ATOM 0 HH TYR A 15 10.532 10.723 -5.968 1.00 0.00 H new ATOM 201 N ASP A 16 5.655 10.711 1.699 1.00 0.00 N ATOM 202 CA ASP A 16 4.609 10.801 2.712 1.00 0.00 C ATOM 203 C ASP A 16 3.286 11.234 2.089 1.00 0.00 C ATOM 204 O ASP A 16 3.137 12.377 1.655 1.00 0.00 O ATOM 205 CB ASP A 16 5.016 11.785 3.810 1.00 0.00 C ATOM 206 CG ASP A 16 5.255 13.183 3.275 1.00 0.00 C ATOM 207 OD1 ASP A 16 5.905 13.311 2.216 1.00 0.00 O ATOM 208 OD2 ASP A 16 4.790 14.150 3.914 1.00 0.00 O ATOM 0 H ASP A 16 6.484 11.270 1.898 1.00 0.00 H new ATOM 0 HA ASP A 16 4.477 9.812 3.152 1.00 0.00 H new ATOM 0 HB2 ASP A 16 4.236 11.819 4.571 1.00 0.00 H new ATOM 0 HB3 ASP A 16 5.922 11.426 4.298 1.00 0.00 H new ATOM 213 N TYR A 17 2.329 10.314 2.046 1.00 0.00 N ATOM 214 CA TYR A 17 1.019 10.600 1.473 1.00 0.00 C ATOM 215 C TYR A 17 0.090 11.214 2.516 1.00 0.00 C ATOM 216 O TYR A 17 0.174 10.895 3.701 1.00 0.00 O ATOM 217 CB TYR A 17 0.396 9.322 0.908 1.00 0.00 C ATOM 218 CG TYR A 17 -0.805 9.573 0.025 1.00 0.00 C ATOM 219 CD1 TYR A 17 -0.792 10.582 -0.930 1.00 0.00 C ATOM 220 CD2 TYR A 17 -1.953 8.799 0.144 1.00 0.00 C ATOM 221 CE1 TYR A 17 -1.887 10.815 -1.738 1.00 0.00 C ATOM 222 CE2 TYR A 17 -3.053 9.024 -0.661 1.00 0.00 C ATOM 223 CZ TYR A 17 -3.015 10.033 -1.600 1.00 0.00 C ATOM 224 OH TYR A 17 -4.108 10.261 -2.405 1.00 0.00 O ATOM 0 H TYR A 17 2.436 9.364 2.401 1.00 0.00 H new ATOM 0 HA TYR A 17 1.154 11.319 0.665 1.00 0.00 H new ATOM 0 HB2 TYR A 17 1.151 8.782 0.336 1.00 0.00 H new ATOM 0 HB3 TYR A 17 0.100 8.676 1.735 1.00 0.00 H new ATOM 0 HD1 TYR A 17 0.090 11.195 -1.042 1.00 0.00 H new ATOM 0 HD2 TYR A 17 -1.986 8.008 0.878 1.00 0.00 H new ATOM 0 HE1 TYR A 17 -1.861 11.605 -2.474 1.00 0.00 H new ATOM 0 HE2 TYR A 17 -3.937 8.413 -0.555 1.00 0.00 H new ATOM 0 HH TYR A 17 -4.818 9.623 -2.181 1.00 0.00 H new ATOM 234 N GLU A 18 -0.796 12.096 2.064 1.00 0.00 N ATOM 235 CA GLU A 18 -1.741 12.755 2.957 1.00 0.00 C ATOM 236 C GLU A 18 -3.179 12.473 2.533 1.00 0.00 C ATOM 237 O GLU A 18 -3.819 13.297 1.880 1.00 0.00 O ATOM 238 CB GLU A 18 -1.491 14.264 2.977 1.00 0.00 C ATOM 239 CG GLU A 18 -0.462 14.697 4.008 1.00 0.00 C ATOM 240 CD GLU A 18 -0.106 16.167 3.896 1.00 0.00 C ATOM 241 OE1 GLU A 18 0.042 16.655 2.756 1.00 0.00 O ATOM 242 OE2 GLU A 18 0.025 16.828 4.947 1.00 0.00 O ATOM 0 H GLU A 18 -0.879 12.370 1.085 1.00 0.00 H new ATOM 0 HA GLU A 18 -1.591 12.355 3.960 1.00 0.00 H new ATOM 0 HB2 GLU A 18 -1.159 14.582 1.989 1.00 0.00 H new ATOM 0 HB3 GLU A 18 -2.432 14.777 3.177 1.00 0.00 H new ATOM 0 HG2 GLU A 18 -0.848 14.496 5.007 1.00 0.00 H new ATOM 0 HG3 GLU A 18 0.441 14.098 3.888 1.00 0.00 H new ATOM 249 N GLY A 19 -3.682 11.300 2.907 1.00 0.00 N ATOM 250 CA GLY A 19 -5.040 10.929 2.556 1.00 0.00 C ATOM 251 C GLY A 19 -6.015 12.078 2.716 1.00 0.00 C ATOM 252 O GLY A 19 -6.135 12.651 3.798 1.00 0.00 O ATOM 0 H GLY A 19 -3.173 10.600 3.447 1.00 0.00 H new ATOM 0 HA2 GLY A 19 -5.062 10.579 1.524 1.00 0.00 H new ATOM 0 HA3 GLY A 19 -5.359 10.096 3.182 1.00 0.00 H new ATOM 256 N GLN A 20 -6.711 12.416 1.635 1.00 0.00 N ATOM 257 CA GLN A 20 -7.679 13.506 1.661 1.00 0.00 C ATOM 258 C GLN A 20 -8.831 13.190 2.608 1.00 0.00 C ATOM 259 O GLN A 20 -9.284 14.051 3.363 1.00 0.00 O ATOM 260 CB GLN A 20 -8.218 13.771 0.254 1.00 0.00 C ATOM 261 CG GLN A 20 -7.151 14.216 -0.733 1.00 0.00 C ATOM 262 CD GLN A 20 -6.429 15.471 -0.285 1.00 0.00 C ATOM 263 OE1 GLN A 20 -7.019 16.349 0.346 1.00 0.00 O ATOM 264 NE2 GLN A 20 -5.145 15.565 -0.611 1.00 0.00 N ATOM 0 H GLN A 20 -6.623 11.951 0.731 1.00 0.00 H new ATOM 0 HA GLN A 20 -7.171 14.400 2.023 1.00 0.00 H new ATOM 0 HB2 GLN A 20 -8.692 12.864 -0.121 1.00 0.00 H new ATOM 0 HB3 GLN A 20 -8.992 14.536 0.309 1.00 0.00 H new ATOM 0 HG2 GLN A 20 -6.427 13.412 -0.866 1.00 0.00 H new ATOM 0 HG3 GLN A 20 -7.612 14.394 -1.705 1.00 0.00 H new ATOM 0 HE21 GLN A 20 -4.695 14.814 -1.135 1.00 0.00 H new ATOM 0 HE22 GLN A 20 -4.608 16.388 -0.338 1.00 0.00 H new ATOM 273 N THR A 21 -9.303 11.947 2.565 1.00 0.00 N ATOM 274 CA THR A 21 -10.403 11.517 3.418 1.00 0.00 C ATOM 275 C THR A 21 -10.049 10.240 4.170 1.00 0.00 C ATOM 276 O THR A 21 -9.163 9.491 3.758 1.00 0.00 O ATOM 277 CB THR A 21 -11.687 11.278 2.601 1.00 0.00 C ATOM 278 OG1 THR A 21 -11.444 10.305 1.580 1.00 0.00 O ATOM 279 CG2 THR A 21 -12.175 12.573 1.969 1.00 0.00 C ATOM 0 H THR A 21 -8.940 11.221 1.948 1.00 0.00 H new ATOM 0 HA THR A 21 -10.580 12.320 4.134 1.00 0.00 H new ATOM 0 HB THR A 21 -12.458 10.909 3.277 1.00 0.00 H new ATOM 0 HG1 THR A 21 -12.266 10.158 1.066 1.00 0.00 H new ATOM 0 HG21 THR A 21 -13.083 12.379 1.397 1.00 0.00 H new ATOM 0 HG22 THR A 21 -12.387 13.302 2.751 1.00 0.00 H new ATOM 0 HG23 THR A 21 -11.405 12.967 1.305 1.00 0.00 H new ATOM 287 N ASP A 22 -10.746 9.997 5.275 1.00 0.00 N ATOM 288 CA ASP A 22 -10.505 8.808 6.085 1.00 0.00 C ATOM 289 C ASP A 22 -10.385 7.567 5.206 1.00 0.00 C ATOM 290 O ASP A 22 -9.514 6.724 5.421 1.00 0.00 O ATOM 291 CB ASP A 22 -11.632 8.621 7.102 1.00 0.00 C ATOM 292 CG ASP A 22 -11.624 9.689 8.178 1.00 0.00 C ATOM 293 OD1 ASP A 22 -10.559 9.902 8.794 1.00 0.00 O ATOM 294 OD2 ASP A 22 -12.683 10.311 8.404 1.00 0.00 O ATOM 0 H ASP A 22 -11.482 10.607 5.630 1.00 0.00 H new ATOM 0 HA ASP A 22 -9.564 8.946 6.618 1.00 0.00 H new ATOM 0 HB2 ASP A 22 -12.591 8.638 6.584 1.00 0.00 H new ATOM 0 HB3 ASP A 22 -11.538 7.640 7.567 1.00 0.00 H new ATOM 299 N ASP A 23 -11.265 7.462 4.216 1.00 0.00 N ATOM 300 CA ASP A 23 -11.258 6.324 3.305 1.00 0.00 C ATOM 301 C ASP A 23 -9.841 6.018 2.827 1.00 0.00 C ATOM 302 O ASP A 23 -9.455 4.857 2.704 1.00 0.00 O ATOM 303 CB ASP A 23 -12.165 6.599 2.104 1.00 0.00 C ATOM 304 CG ASP A 23 -13.608 6.217 2.370 1.00 0.00 C ATOM 305 OD1 ASP A 23 -13.843 5.347 3.235 1.00 0.00 O ATOM 306 OD2 ASP A 23 -14.503 6.789 1.714 1.00 0.00 O ATOM 0 H ASP A 23 -11.992 8.151 4.024 1.00 0.00 H new ATOM 0 HA ASP A 23 -11.636 5.456 3.845 1.00 0.00 H new ATOM 0 HB2 ASP A 23 -12.113 7.657 1.848 1.00 0.00 H new ATOM 0 HB3 ASP A 23 -11.798 6.044 1.241 1.00 0.00 H new ATOM 311 N GLU A 24 -9.073 7.070 2.560 1.00 0.00 N ATOM 312 CA GLU A 24 -7.700 6.913 2.095 1.00 0.00 C ATOM 313 C GLU A 24 -6.756 6.645 3.264 1.00 0.00 C ATOM 314 O GLU A 24 -7.190 6.521 4.410 1.00 0.00 O ATOM 315 CB GLU A 24 -7.249 8.163 1.336 1.00 0.00 C ATOM 316 CG GLU A 24 -7.950 8.351 0.002 1.00 0.00 C ATOM 317 CD GLU A 24 -7.228 7.661 -1.139 1.00 0.00 C ATOM 318 OE1 GLU A 24 -5.992 7.501 -1.048 1.00 0.00 O ATOM 319 OE2 GLU A 24 -7.896 7.282 -2.123 1.00 0.00 O ATOM 0 H GLU A 24 -9.378 8.038 2.658 1.00 0.00 H new ATOM 0 HA GLU A 24 -7.667 6.057 1.422 1.00 0.00 H new ATOM 0 HB2 GLU A 24 -7.429 9.040 1.958 1.00 0.00 H new ATOM 0 HB3 GLU A 24 -6.174 8.107 1.167 1.00 0.00 H new ATOM 0 HG2 GLU A 24 -8.966 7.962 0.072 1.00 0.00 H new ATOM 0 HG3 GLU A 24 -8.030 9.416 -0.215 1.00 0.00 H new ATOM 326 N LEU A 25 -5.465 6.558 2.965 1.00 0.00 N ATOM 327 CA LEU A 25 -4.458 6.305 3.991 1.00 0.00 C ATOM 328 C LEU A 25 -3.403 7.406 4.001 1.00 0.00 C ATOM 329 O LEU A 25 -3.050 7.951 2.955 1.00 0.00 O ATOM 330 CB LEU A 25 -3.794 4.947 3.756 1.00 0.00 C ATOM 331 CG LEU A 25 -3.296 4.219 5.006 1.00 0.00 C ATOM 332 CD1 LEU A 25 -4.468 3.734 5.843 1.00 0.00 C ATOM 333 CD2 LEU A 25 -2.394 3.055 4.621 1.00 0.00 C ATOM 0 H LEU A 25 -5.090 6.659 2.022 1.00 0.00 H new ATOM 0 HA LEU A 25 -4.956 6.296 4.961 1.00 0.00 H new ATOM 0 HB2 LEU A 25 -4.506 4.301 3.243 1.00 0.00 H new ATOM 0 HB3 LEU A 25 -2.949 5.090 3.082 1.00 0.00 H new ATOM 0 HG LEU A 25 -2.715 4.920 5.605 1.00 0.00 H new ATOM 0 HD11 LEU A 25 -4.095 3.219 6.728 1.00 0.00 H new ATOM 0 HD12 LEU A 25 -5.074 4.587 6.149 1.00 0.00 H new ATOM 0 HD13 LEU A 25 -5.077 3.048 5.254 1.00 0.00 H new ATOM 0 HD21 LEU A 25 -2.049 2.549 5.522 1.00 0.00 H new ATOM 0 HD22 LEU A 25 -2.951 2.353 4.001 1.00 0.00 H new ATOM 0 HD23 LEU A 25 -1.535 3.429 4.064 1.00 0.00 H new ATOM 345 N SER A 26 -2.901 7.726 5.189 1.00 0.00 N ATOM 346 CA SER A 26 -1.886 8.763 5.336 1.00 0.00 C ATOM 347 C SER A 26 -0.657 8.222 6.060 1.00 0.00 C ATOM 348 O SER A 26 -0.728 7.843 7.230 1.00 0.00 O ATOM 349 CB SER A 26 -2.456 9.960 6.100 1.00 0.00 C ATOM 350 OG SER A 26 -3.634 10.446 5.480 1.00 0.00 O ATOM 0 H SER A 26 -3.180 7.282 6.064 1.00 0.00 H new ATOM 0 HA SER A 26 -1.586 9.086 4.339 1.00 0.00 H new ATOM 0 HB2 SER A 26 -2.675 9.669 7.127 1.00 0.00 H new ATOM 0 HB3 SER A 26 -1.711 10.754 6.146 1.00 0.00 H new ATOM 0 HG SER A 26 -3.980 11.209 5.988 1.00 0.00 H new ATOM 356 N PHE A 27 0.470 8.189 5.357 1.00 0.00 N ATOM 357 CA PHE A 27 1.715 7.694 5.931 1.00 0.00 C ATOM 358 C PHE A 27 2.874 8.635 5.611 1.00 0.00 C ATOM 359 O PHE A 27 2.874 9.338 4.601 1.00 0.00 O ATOM 360 CB PHE A 27 2.023 6.291 5.403 1.00 0.00 C ATOM 361 CG PHE A 27 1.486 6.039 4.023 1.00 0.00 C ATOM 362 CD1 PHE A 27 2.172 6.488 2.906 1.00 0.00 C ATOM 363 CD2 PHE A 27 0.296 5.353 3.843 1.00 0.00 C ATOM 364 CE1 PHE A 27 1.680 6.258 1.635 1.00 0.00 C ATOM 365 CE2 PHE A 27 -0.201 5.119 2.574 1.00 0.00 C ATOM 366 CZ PHE A 27 0.493 5.572 1.469 1.00 0.00 C ATOM 0 H PHE A 27 0.546 8.499 4.388 1.00 0.00 H new ATOM 0 HA PHE A 27 1.594 7.649 7.013 1.00 0.00 H new ATOM 0 HB2 PHE A 27 3.103 6.143 5.397 1.00 0.00 H new ATOM 0 HB3 PHE A 27 1.604 5.554 6.088 1.00 0.00 H new ATOM 0 HD1 PHE A 27 3.102 7.024 3.030 1.00 0.00 H new ATOM 0 HD2 PHE A 27 -0.250 4.997 4.704 1.00 0.00 H new ATOM 0 HE1 PHE A 27 2.223 6.614 0.772 1.00 0.00 H new ATOM 0 HE2 PHE A 27 -1.130 4.583 2.447 1.00 0.00 H new ATOM 0 HZ PHE A 27 0.108 5.390 0.477 1.00 0.00 H new ATOM 376 N PRO A 28 3.884 8.649 6.493 1.00 0.00 N ATOM 377 CA PRO A 28 5.067 9.498 6.328 1.00 0.00 C ATOM 378 C PRO A 28 5.952 9.041 5.173 1.00 0.00 C ATOM 379 O PRO A 28 5.537 8.230 4.345 1.00 0.00 O ATOM 380 CB PRO A 28 5.805 9.343 7.660 1.00 0.00 C ATOM 381 CG PRO A 28 5.369 8.017 8.182 1.00 0.00 C ATOM 382 CD PRO A 28 3.950 7.836 7.720 1.00 0.00 C ATOM 0 HA PRO A 28 4.799 10.528 6.091 1.00 0.00 H new ATOM 0 HB2 PRO A 28 6.885 9.378 7.520 1.00 0.00 H new ATOM 0 HB3 PRO A 28 5.547 10.145 8.351 1.00 0.00 H new ATOM 0 HG2 PRO A 28 6.008 7.219 7.803 1.00 0.00 H new ATOM 0 HG3 PRO A 28 5.432 7.986 9.270 1.00 0.00 H new ATOM 0 HD2 PRO A 28 3.723 6.789 7.521 1.00 0.00 H new ATOM 0 HD3 PRO A 28 3.237 8.180 8.469 1.00 0.00 H new ATOM 390 N GLU A 29 7.172 9.567 5.124 1.00 0.00 N ATOM 391 CA GLU A 29 8.114 9.211 4.069 1.00 0.00 C ATOM 392 C GLU A 29 8.960 8.008 4.477 1.00 0.00 C ATOM 393 O GLU A 29 9.849 8.118 5.320 1.00 0.00 O ATOM 394 CB GLU A 29 9.022 10.400 3.744 1.00 0.00 C ATOM 395 CG GLU A 29 9.994 10.130 2.608 1.00 0.00 C ATOM 396 CD GLU A 29 11.126 11.138 2.557 1.00 0.00 C ATOM 397 OE1 GLU A 29 10.992 12.211 3.182 1.00 0.00 O ATOM 398 OE2 GLU A 29 12.145 10.855 1.893 1.00 0.00 O ATOM 0 H GLU A 29 7.531 10.240 5.801 1.00 0.00 H new ATOM 0 HA GLU A 29 7.541 8.946 3.180 1.00 0.00 H new ATOM 0 HB2 GLU A 29 8.403 11.259 3.485 1.00 0.00 H new ATOM 0 HB3 GLU A 29 9.586 10.671 4.637 1.00 0.00 H new ATOM 0 HG2 GLU A 29 10.409 9.128 2.720 1.00 0.00 H new ATOM 0 HG3 GLU A 29 9.454 10.147 1.661 1.00 0.00 H new ATOM 405 N GLY A 30 8.674 6.859 3.872 1.00 0.00 N ATOM 406 CA GLY A 30 9.415 5.651 4.185 1.00 0.00 C ATOM 407 C GLY A 30 8.696 4.774 5.190 1.00 0.00 C ATOM 408 O GLY A 30 9.278 4.361 6.192 1.00 0.00 O ATOM 0 H GLY A 30 7.942 6.743 3.171 1.00 0.00 H new ATOM 0 HA2 GLY A 30 9.584 5.085 3.269 1.00 0.00 H new ATOM 0 HA3 GLY A 30 10.395 5.921 4.579 1.00 0.00 H new ATOM 412 N ALA A 31 7.426 4.489 4.922 1.00 0.00 N ATOM 413 CA ALA A 31 6.626 3.654 5.810 1.00 0.00 C ATOM 414 C ALA A 31 6.173 2.380 5.105 1.00 0.00 C ATOM 415 O ALA A 31 5.650 2.428 3.992 1.00 0.00 O ATOM 416 CB ALA A 31 5.423 4.432 6.324 1.00 0.00 C ATOM 0 H ALA A 31 6.929 4.824 4.097 1.00 0.00 H new ATOM 0 HA ALA A 31 7.248 3.367 6.658 1.00 0.00 H new ATOM 0 HB1 ALA A 31 4.834 3.797 6.986 1.00 0.00 H new ATOM 0 HB2 ALA A 31 5.765 5.310 6.873 1.00 0.00 H new ATOM 0 HB3 ALA A 31 4.807 4.748 5.482 1.00 0.00 H new ATOM 422 N ILE A 32 6.378 1.242 5.761 1.00 0.00 N ATOM 423 CA ILE A 32 5.989 -0.044 5.197 1.00 0.00 C ATOM 424 C ILE A 32 4.500 -0.304 5.393 1.00 0.00 C ATOM 425 O ILE A 32 3.942 -0.010 6.451 1.00 0.00 O ATOM 426 CB ILE A 32 6.787 -1.200 5.829 1.00 0.00 C ATOM 427 CG1 ILE A 32 8.290 -0.946 5.693 1.00 0.00 C ATOM 428 CG2 ILE A 32 6.408 -2.523 5.181 1.00 0.00 C ATOM 429 CD1 ILE A 32 8.786 -1.007 4.265 1.00 0.00 C ATOM 0 H ILE A 32 6.811 1.185 6.683 1.00 0.00 H new ATOM 0 HA ILE A 32 6.210 0.000 4.131 1.00 0.00 H new ATOM 0 HB ILE A 32 6.541 -1.254 6.889 1.00 0.00 H new ATOM 0 HG12 ILE A 32 8.524 0.034 6.109 1.00 0.00 H new ATOM 0 HG13 ILE A 32 8.830 -1.682 6.289 1.00 0.00 H new ATOM 0 HG21 ILE A 32 6.981 -3.330 5.639 1.00 0.00 H new ATOM 0 HG22 ILE A 32 5.343 -2.707 5.325 1.00 0.00 H new ATOM 0 HG23 ILE A 32 6.628 -2.482 4.114 1.00 0.00 H new ATOM 0 HD11 ILE A 32 9.859 -0.818 4.244 1.00 0.00 H new ATOM 0 HD12 ILE A 32 8.584 -1.995 3.851 1.00 0.00 H new ATOM 0 HD13 ILE A 32 8.273 -0.252 3.669 1.00 0.00 H new ATOM 441 N ILE A 33 3.861 -0.857 4.367 1.00 0.00 N ATOM 442 CA ILE A 33 2.436 -1.158 4.428 1.00 0.00 C ATOM 443 C ILE A 33 2.168 -2.618 4.080 1.00 0.00 C ATOM 444 O ILE A 33 2.885 -3.218 3.279 1.00 0.00 O ATOM 445 CB ILE A 33 1.629 -0.258 3.473 1.00 0.00 C ATOM 446 CG1 ILE A 33 1.877 1.217 3.796 1.00 0.00 C ATOM 447 CG2 ILE A 33 0.146 -0.585 3.565 1.00 0.00 C ATOM 448 CD1 ILE A 33 1.686 2.135 2.609 1.00 0.00 C ATOM 0 H ILE A 33 4.307 -1.105 3.484 1.00 0.00 H new ATOM 0 HA ILE A 33 2.116 -0.966 5.452 1.00 0.00 H new ATOM 0 HB ILE A 33 1.960 -0.447 2.452 1.00 0.00 H new ATOM 0 HG12 ILE A 33 1.202 1.524 4.595 1.00 0.00 H new ATOM 0 HG13 ILE A 33 2.893 1.332 4.175 1.00 0.00 H new ATOM 0 HG21 ILE A 33 -0.411 0.059 2.885 1.00 0.00 H new ATOM 0 HG22 ILE A 33 -0.014 -1.628 3.291 1.00 0.00 H new ATOM 0 HG23 ILE A 33 -0.200 -0.421 4.585 1.00 0.00 H new ATOM 0 HD11 ILE A 33 1.878 3.165 2.911 1.00 0.00 H new ATOM 0 HD12 ILE A 33 2.379 1.854 1.816 1.00 0.00 H new ATOM 0 HD13 ILE A 33 0.663 2.049 2.243 1.00 0.00 H new ATOM 460 N ARG A 34 1.130 -3.184 4.687 1.00 0.00 N ATOM 461 CA ARG A 34 0.767 -4.575 4.441 1.00 0.00 C ATOM 462 C ARG A 34 -0.356 -4.669 3.412 1.00 0.00 C ATOM 463 O ARG A 34 -1.533 -4.536 3.749 1.00 0.00 O ATOM 464 CB ARG A 34 0.336 -5.250 5.745 1.00 0.00 C ATOM 465 CG ARG A 34 -0.158 -6.675 5.558 1.00 0.00 C ATOM 466 CD ARG A 34 -0.505 -7.323 6.890 1.00 0.00 C ATOM 467 NE ARG A 34 -1.833 -6.935 7.357 1.00 0.00 N ATOM 468 CZ ARG A 34 -2.400 -7.429 8.453 1.00 0.00 C ATOM 469 NH1 ARG A 34 -1.757 -8.324 9.190 1.00 0.00 N ATOM 470 NH2 ARG A 34 -3.612 -7.027 8.813 1.00 0.00 N ATOM 0 H ARG A 34 0.526 -2.701 5.352 1.00 0.00 H new ATOM 0 HA ARG A 34 1.643 -5.089 4.046 1.00 0.00 H new ATOM 0 HB2 ARG A 34 1.178 -5.254 6.438 1.00 0.00 H new ATOM 0 HB3 ARG A 34 -0.454 -4.658 6.207 1.00 0.00 H new ATOM 0 HG2 ARG A 34 -1.036 -6.675 4.912 1.00 0.00 H new ATOM 0 HG3 ARG A 34 0.608 -7.264 5.054 1.00 0.00 H new ATOM 0 HD2 ARG A 34 -0.459 -8.407 6.789 1.00 0.00 H new ATOM 0 HD3 ARG A 34 0.238 -7.040 7.635 1.00 0.00 H new ATOM 0 HE ARG A 34 -2.354 -6.247 6.813 1.00 0.00 H new ATOM 0 HH11 ARG A 34 -0.825 -8.635 8.916 1.00 0.00 H new ATOM 0 HH12 ARG A 34 -2.194 -8.701 10.031 1.00 0.00 H new ATOM 0 HH21 ARG A 34 -4.109 -6.338 8.249 1.00 0.00 H new ATOM 0 HH22 ARG A 34 -4.046 -7.407 9.654 1.00 0.00 H new ATOM 484 N ILE A 35 0.016 -4.899 2.157 1.00 0.00 N ATOM 485 CA ILE A 35 -0.960 -5.012 1.080 1.00 0.00 C ATOM 486 C ILE A 35 -1.953 -6.136 1.354 1.00 0.00 C ATOM 487 O ILE A 35 -1.597 -7.315 1.327 1.00 0.00 O ATOM 488 CB ILE A 35 -0.275 -5.266 -0.275 1.00 0.00 C ATOM 489 CG1 ILE A 35 0.675 -4.116 -0.615 1.00 0.00 C ATOM 490 CG2 ILE A 35 -1.316 -5.441 -1.370 1.00 0.00 C ATOM 491 CD1 ILE A 35 -0.036 -2.820 -0.935 1.00 0.00 C ATOM 0 H ILE A 35 0.986 -5.011 1.861 1.00 0.00 H new ATOM 0 HA ILE A 35 -1.493 -4.062 1.036 1.00 0.00 H new ATOM 0 HB ILE A 35 0.308 -6.185 -0.204 1.00 0.00 H new ATOM 0 HG12 ILE A 35 1.350 -3.953 0.225 1.00 0.00 H new ATOM 0 HG13 ILE A 35 1.290 -4.404 -1.467 1.00 0.00 H new ATOM 0 HG21 ILE A 35 -0.816 -5.620 -2.322 1.00 0.00 H new ATOM 0 HG22 ILE A 35 -1.956 -6.290 -1.131 1.00 0.00 H new ATOM 0 HG23 ILE A 35 -1.923 -4.538 -1.443 1.00 0.00 H new ATOM 0 HD11 ILE A 35 0.699 -2.049 -1.166 1.00 0.00 H new ATOM 0 HD12 ILE A 35 -0.691 -2.967 -1.794 1.00 0.00 H new ATOM 0 HD13 ILE A 35 -0.630 -2.509 -0.075 1.00 0.00 H new ATOM 503 N LEU A 36 -3.201 -5.764 1.615 1.00 0.00 N ATOM 504 CA LEU A 36 -4.249 -6.742 1.892 1.00 0.00 C ATOM 505 C LEU A 36 -4.933 -7.186 0.603 1.00 0.00 C ATOM 506 O LEU A 36 -5.127 -8.379 0.372 1.00 0.00 O ATOM 507 CB LEU A 36 -5.282 -6.153 2.854 1.00 0.00 C ATOM 508 CG LEU A 36 -4.786 -5.852 4.269 1.00 0.00 C ATOM 509 CD1 LEU A 36 -5.734 -4.894 4.975 1.00 0.00 C ATOM 510 CD2 LEU A 36 -4.635 -7.139 5.066 1.00 0.00 C ATOM 0 H LEU A 36 -3.513 -4.793 1.641 1.00 0.00 H new ATOM 0 HA LEU A 36 -3.786 -7.613 2.355 1.00 0.00 H new ATOM 0 HB2 LEU A 36 -5.667 -5.230 2.421 1.00 0.00 H new ATOM 0 HB3 LEU A 36 -6.120 -6.846 2.924 1.00 0.00 H new ATOM 0 HG LEU A 36 -3.808 -5.376 4.197 1.00 0.00 H new ATOM 0 HD11 LEU A 36 -5.365 -4.692 5.980 1.00 0.00 H new ATOM 0 HD12 LEU A 36 -5.792 -3.961 4.415 1.00 0.00 H new ATOM 0 HD13 LEU A 36 -6.726 -5.342 5.036 1.00 0.00 H new ATOM 0 HD21 LEU A 36 -4.281 -6.906 6.070 1.00 0.00 H new ATOM 0 HD22 LEU A 36 -5.599 -7.643 5.129 1.00 0.00 H new ATOM 0 HD23 LEU A 36 -3.916 -7.792 4.571 1.00 0.00 H new ATOM 522 N ASN A 37 -5.294 -6.218 -0.233 1.00 0.00 N ATOM 523 CA ASN A 37 -5.955 -6.510 -1.500 1.00 0.00 C ATOM 524 C ASN A 37 -5.450 -5.585 -2.603 1.00 0.00 C ATOM 525 O ASN A 37 -5.626 -4.369 -2.538 1.00 0.00 O ATOM 526 CB ASN A 37 -7.471 -6.367 -1.353 1.00 0.00 C ATOM 527 CG ASN A 37 -8.049 -7.340 -0.344 1.00 0.00 C ATOM 528 OD1 ASN A 37 -7.465 -7.575 0.714 1.00 0.00 O ATOM 529 ND2 ASN A 37 -9.203 -7.912 -0.667 1.00 0.00 N ATOM 0 H ASN A 37 -5.140 -5.225 -0.056 1.00 0.00 H new ATOM 0 HA ASN A 37 -5.719 -7.538 -1.776 1.00 0.00 H new ATOM 0 HB2 ASN A 37 -7.709 -5.348 -1.048 1.00 0.00 H new ATOM 0 HB3 ASN A 37 -7.944 -6.529 -2.322 1.00 0.00 H new ATOM 0 HD21 ASN A 37 -9.640 -8.575 -0.027 1.00 0.00 H new ATOM 0 HD22 ASN A 37 -9.652 -7.688 -1.555 1.00 0.00 H new ATOM 647 N PHE A 46 -6.417 1.600 -7.298 1.00 0.00 N ATOM 648 CA PHE A 46 -6.138 1.782 -5.879 1.00 0.00 C ATOM 649 C PHE A 46 -6.157 0.444 -5.145 1.00 0.00 C ATOM 650 O PHE A 46 -6.949 -0.441 -5.467 1.00 0.00 O ATOM 651 CB PHE A 46 -7.161 2.733 -5.254 1.00 0.00 C ATOM 652 CG PHE A 46 -6.959 4.170 -5.642 1.00 0.00 C ATOM 653 CD1 PHE A 46 -6.882 4.537 -6.976 1.00 0.00 C ATOM 654 CD2 PHE A 46 -6.845 5.154 -4.673 1.00 0.00 C ATOM 655 CE1 PHE A 46 -6.695 5.858 -7.336 1.00 0.00 C ATOM 656 CE2 PHE A 46 -6.659 6.477 -5.027 1.00 0.00 C ATOM 657 CZ PHE A 46 -6.584 6.829 -6.360 1.00 0.00 C ATOM 0 HA PHE A 46 -5.143 2.216 -5.783 1.00 0.00 H new ATOM 0 HB2 PHE A 46 -8.163 2.422 -5.551 1.00 0.00 H new ATOM 0 HB3 PHE A 46 -7.109 2.647 -4.169 1.00 0.00 H new ATOM 0 HD1 PHE A 46 -6.969 3.782 -7.743 1.00 0.00 H new ATOM 0 HD2 PHE A 46 -6.902 4.884 -3.629 1.00 0.00 H new ATOM 0 HE1 PHE A 46 -6.636 6.131 -8.379 1.00 0.00 H new ATOM 0 HE2 PHE A 46 -6.572 7.234 -4.262 1.00 0.00 H new ATOM 0 HZ PHE A 46 -6.439 7.862 -6.639 1.00 0.00 H new ATOM 667 N TRP A 47 -5.279 0.306 -4.158 1.00 0.00 N ATOM 668 CA TRP A 47 -5.193 -0.924 -3.378 1.00 0.00 C ATOM 669 C TRP A 47 -5.579 -0.674 -1.924 1.00 0.00 C ATOM 670 O TRP A 47 -5.671 0.472 -1.486 1.00 0.00 O ATOM 671 CB TRP A 47 -3.779 -1.501 -3.452 1.00 0.00 C ATOM 672 CG TRP A 47 -3.391 -1.948 -4.829 1.00 0.00 C ATOM 673 CD1 TRP A 47 -4.226 -2.155 -5.889 1.00 0.00 C ATOM 674 CD2 TRP A 47 -2.069 -2.246 -5.292 1.00 0.00 C ATOM 675 NE1 TRP A 47 -3.504 -2.563 -6.984 1.00 0.00 N ATOM 676 CE2 TRP A 47 -2.178 -2.626 -6.644 1.00 0.00 C ATOM 677 CE3 TRP A 47 -0.805 -2.227 -4.698 1.00 0.00 C ATOM 678 CZ2 TRP A 47 -1.070 -2.984 -7.408 1.00 0.00 C ATOM 679 CZ3 TRP A 47 0.293 -2.583 -5.457 1.00 0.00 C ATOM 680 CH2 TRP A 47 0.155 -2.957 -6.800 1.00 0.00 C ATOM 0 H TRP A 47 -4.617 1.030 -3.879 1.00 0.00 H new ATOM 0 HA TRP A 47 -5.893 -1.644 -3.801 1.00 0.00 H new ATOM 0 HB2 TRP A 47 -3.069 -0.749 -3.108 1.00 0.00 H new ATOM 0 HB3 TRP A 47 -3.703 -2.347 -2.768 1.00 0.00 H new ATOM 0 HD1 TRP A 47 -5.297 -2.018 -5.869 1.00 0.00 H new ATOM 0 HE1 TRP A 47 -3.892 -2.783 -7.901 1.00 0.00 H new ATOM 0 HE3 TRP A 47 -0.688 -1.939 -3.664 1.00 0.00 H new ATOM 0 HZ2 TRP A 47 -1.174 -3.273 -8.443 1.00 0.00 H new ATOM 0 HZ3 TRP A 47 1.275 -2.573 -5.007 1.00 0.00 H new ATOM 0 HH2 TRP A 47 1.033 -3.229 -7.367 1.00 0.00 H new ATOM 691 N GLU A 48 -5.802 -1.754 -1.182 1.00 0.00 N ATOM 692 CA GLU A 48 -6.178 -1.650 0.223 1.00 0.00 C ATOM 693 C GLU A 48 -5.181 -2.390 1.110 1.00 0.00 C ATOM 694 O GLU A 48 -4.913 -3.574 0.908 1.00 0.00 O ATOM 695 CB GLU A 48 -7.585 -2.212 0.440 1.00 0.00 C ATOM 696 CG GLU A 48 -8.291 -1.631 1.654 1.00 0.00 C ATOM 697 CD GLU A 48 -9.782 -1.910 1.651 1.00 0.00 C ATOM 698 OE1 GLU A 48 -10.166 -3.078 1.870 1.00 0.00 O ATOM 699 OE2 GLU A 48 -10.563 -0.962 1.428 1.00 0.00 O ATOM 0 H GLU A 48 -5.729 -2.710 -1.530 1.00 0.00 H new ATOM 0 HA GLU A 48 -6.169 -0.595 0.498 1.00 0.00 H new ATOM 0 HB2 GLU A 48 -8.186 -2.016 -0.448 1.00 0.00 H new ATOM 0 HB3 GLU A 48 -7.522 -3.295 0.550 1.00 0.00 H new ATOM 0 HG2 GLU A 48 -7.849 -2.046 2.560 1.00 0.00 H new ATOM 0 HG3 GLU A 48 -8.127 -0.554 1.684 1.00 0.00 H new ATOM 706 N GLY A 49 -4.633 -1.682 2.093 1.00 0.00 N ATOM 707 CA GLY A 49 -3.671 -2.287 2.995 1.00 0.00 C ATOM 708 C GLY A 49 -3.718 -1.682 4.384 1.00 0.00 C ATOM 709 O GLY A 49 -4.247 -0.587 4.573 1.00 0.00 O ATOM 0 H GLY A 49 -4.838 -0.701 2.281 1.00 0.00 H new ATOM 0 HA2 GLY A 49 -3.864 -3.358 3.062 1.00 0.00 H new ATOM 0 HA3 GLY A 49 -2.668 -2.169 2.584 1.00 0.00 H new ATOM 713 N GLU A 50 -3.165 -2.396 5.359 1.00 0.00 N ATOM 714 CA GLU A 50 -3.149 -1.923 6.738 1.00 0.00 C ATOM 715 C GLU A 50 -1.738 -1.526 7.161 1.00 0.00 C ATOM 716 O GLU A 50 -0.813 -2.338 7.115 1.00 0.00 O ATOM 717 CB GLU A 50 -3.691 -3.002 7.678 1.00 0.00 C ATOM 718 CG GLU A 50 -3.748 -2.570 9.133 1.00 0.00 C ATOM 719 CD GLU A 50 -3.625 -3.737 10.094 1.00 0.00 C ATOM 720 OE1 GLU A 50 -2.505 -4.272 10.235 1.00 0.00 O ATOM 721 OE2 GLU A 50 -4.647 -4.115 10.704 1.00 0.00 O ATOM 0 H GLU A 50 -2.722 -3.304 5.219 1.00 0.00 H new ATOM 0 HA GLU A 50 -3.789 -1.043 6.800 1.00 0.00 H new ATOM 0 HB2 GLU A 50 -4.692 -3.286 7.353 1.00 0.00 H new ATOM 0 HB3 GLU A 50 -3.065 -3.891 7.596 1.00 0.00 H new ATOM 0 HG2 GLU A 50 -2.946 -1.858 9.328 1.00 0.00 H new ATOM 0 HG3 GLU A 50 -4.688 -2.050 9.317 1.00 0.00 H new ATOM 793 N ILE A 55 -6.987 0.888 8.059 1.00 0.00 N ATOM 794 CA ILE A 55 -7.158 0.321 6.727 1.00 0.00 C ATOM 795 C ILE A 55 -7.715 1.357 5.756 1.00 0.00 C ATOM 796 O ILE A 55 -8.874 1.758 5.858 1.00 0.00 O ATOM 797 CB ILE A 55 -8.095 -0.900 6.751 1.00 0.00 C ATOM 798 CG1 ILE A 55 -7.523 -1.992 7.658 1.00 0.00 C ATOM 799 CG2 ILE A 55 -8.308 -1.432 5.342 1.00 0.00 C ATOM 800 CD1 ILE A 55 -8.551 -3.010 8.100 1.00 0.00 C ATOM 0 HA ILE A 55 -6.171 0.004 6.390 1.00 0.00 H new ATOM 0 HB ILE A 55 -9.060 -0.591 7.151 1.00 0.00 H new ATOM 0 HG12 ILE A 55 -6.718 -2.505 7.132 1.00 0.00 H new ATOM 0 HG13 ILE A 55 -7.082 -1.527 8.539 1.00 0.00 H new ATOM 0 HG21 ILE A 55 -8.973 -2.295 5.376 1.00 0.00 H new ATOM 0 HG22 ILE A 55 -8.755 -0.654 4.723 1.00 0.00 H new ATOM 0 HG23 ILE A 55 -7.349 -1.729 4.916 1.00 0.00 H new ATOM 0 HD11 ILE A 55 -8.075 -3.753 8.740 1.00 0.00 H new ATOM 0 HD12 ILE A 55 -9.344 -2.509 8.654 1.00 0.00 H new ATOM 0 HD13 ILE A 55 -8.975 -3.502 7.225 1.00 0.00 H new ATOM 812 N GLY A 56 -6.882 1.785 4.813 1.00 0.00 N ATOM 813 CA GLY A 56 -7.310 2.769 3.836 1.00 0.00 C ATOM 814 C GLY A 56 -6.933 2.382 2.420 1.00 0.00 C ATOM 815 O GLY A 56 -6.501 1.256 2.170 1.00 0.00 O ATOM 0 H GLY A 56 -5.918 1.468 4.708 1.00 0.00 H new ATOM 0 HA2 GLY A 56 -8.391 2.893 3.900 1.00 0.00 H new ATOM 0 HA3 GLY A 56 -6.863 3.734 4.077 1.00 0.00 H new ATOM 819 N VAL A 57 -7.098 3.316 1.489 1.00 0.00 N ATOM 820 CA VAL A 57 -6.772 3.067 0.089 1.00 0.00 C ATOM 821 C VAL A 57 -5.722 4.050 -0.414 1.00 0.00 C ATOM 822 O VAL A 57 -5.637 5.183 0.062 1.00 0.00 O ATOM 823 CB VAL A 57 -8.023 3.167 -0.804 1.00 0.00 C ATOM 824 CG1 VAL A 57 -8.947 1.983 -0.563 1.00 0.00 C ATOM 825 CG2 VAL A 57 -8.749 4.480 -0.559 1.00 0.00 C ATOM 0 H VAL A 57 -7.456 4.252 1.679 1.00 0.00 H new ATOM 0 HA VAL A 57 -6.373 2.054 0.032 1.00 0.00 H new ATOM 0 HB VAL A 57 -7.707 3.143 -1.847 1.00 0.00 H new ATOM 0 HG11 VAL A 57 -9.825 2.071 -1.203 1.00 0.00 H new ATOM 0 HG12 VAL A 57 -8.420 1.057 -0.795 1.00 0.00 H new ATOM 0 HG13 VAL A 57 -9.258 1.971 0.481 1.00 0.00 H new ATOM 0 HG21 VAL A 57 -9.630 4.533 -1.198 1.00 0.00 H new ATOM 0 HG22 VAL A 57 -9.055 4.537 0.486 1.00 0.00 H new ATOM 0 HG23 VAL A 57 -8.083 5.312 -0.788 1.00 0.00 H new ATOM 835 N PHE A 58 -4.922 3.610 -1.380 1.00 0.00 N ATOM 836 CA PHE A 58 -3.876 4.452 -1.948 1.00 0.00 C ATOM 837 C PHE A 58 -3.761 4.234 -3.454 1.00 0.00 C ATOM 838 O PHE A 58 -4.173 3.206 -3.992 1.00 0.00 O ATOM 839 CB PHE A 58 -2.533 4.158 -1.275 1.00 0.00 C ATOM 840 CG PHE A 58 -2.338 2.708 -0.935 1.00 0.00 C ATOM 841 CD1 PHE A 58 -3.124 2.097 0.030 1.00 0.00 C ATOM 842 CD2 PHE A 58 -1.370 1.955 -1.580 1.00 0.00 C ATOM 843 CE1 PHE A 58 -2.946 0.764 0.345 1.00 0.00 C ATOM 844 CE2 PHE A 58 -1.188 0.621 -1.269 1.00 0.00 C ATOM 845 CZ PHE A 58 -1.977 0.024 -0.306 1.00 0.00 C ATOM 0 H PHE A 58 -4.978 2.676 -1.785 1.00 0.00 H new ATOM 0 HA PHE A 58 -4.144 5.493 -1.768 1.00 0.00 H new ATOM 0 HB2 PHE A 58 -1.727 4.480 -1.934 1.00 0.00 H new ATOM 0 HB3 PHE A 58 -2.455 4.750 -0.363 1.00 0.00 H new ATOM 0 HD1 PHE A 58 -3.884 2.670 0.541 1.00 0.00 H new ATOM 0 HD2 PHE A 58 -0.750 2.416 -2.335 1.00 0.00 H new ATOM 0 HE1 PHE A 58 -3.564 0.300 1.100 1.00 0.00 H new ATOM 0 HE2 PHE A 58 -0.429 0.046 -1.779 1.00 0.00 H new ATOM 0 HZ PHE A 58 -1.837 -1.019 -0.062 1.00 0.00 H new ATOM 855 N PRO A 59 -3.187 5.225 -4.153 1.00 0.00 N ATOM 856 CA PRO A 59 -3.005 5.166 -5.606 1.00 0.00 C ATOM 857 C PRO A 59 -1.956 4.138 -6.017 1.00 0.00 C ATOM 858 O PRO A 59 -1.708 3.932 -7.205 1.00 0.00 O ATOM 859 CB PRO A 59 -2.536 6.579 -5.962 1.00 0.00 C ATOM 860 CG PRO A 59 -1.905 7.095 -4.715 1.00 0.00 C ATOM 861 CD PRO A 59 -2.673 6.480 -3.578 1.00 0.00 C ATOM 0 HA PRO A 59 -3.917 4.863 -6.119 1.00 0.00 H new ATOM 0 HB2 PRO A 59 -1.825 6.564 -6.788 1.00 0.00 H new ATOM 0 HB3 PRO A 59 -3.371 7.207 -6.272 1.00 0.00 H new ATOM 0 HG2 PRO A 59 -0.851 6.820 -4.668 1.00 0.00 H new ATOM 0 HG3 PRO A 59 -1.953 8.183 -4.675 1.00 0.00 H new ATOM 0 HD2 PRO A 59 -2.034 6.294 -2.715 1.00 0.00 H new ATOM 0 HD3 PRO A 59 -3.482 7.129 -3.242 1.00 0.00 H new ATOM 869 N SER A 60 -1.345 3.495 -5.028 1.00 0.00 N ATOM 870 CA SER A 60 -0.320 2.490 -5.287 1.00 0.00 C ATOM 871 C SER A 60 0.730 3.023 -6.257 1.00 0.00 C ATOM 872 O SER A 60 1.377 2.258 -6.972 1.00 0.00 O ATOM 873 CB SER A 60 -0.955 1.219 -5.854 1.00 0.00 C ATOM 874 OG SER A 60 -2.201 0.951 -5.234 1.00 0.00 O ATOM 0 H SER A 60 -1.542 3.652 -4.039 1.00 0.00 H new ATOM 0 HA SER A 60 0.170 2.254 -4.342 1.00 0.00 H new ATOM 0 HB2 SER A 60 -1.096 1.328 -6.929 1.00 0.00 H new ATOM 0 HB3 SER A 60 -0.282 0.375 -5.705 1.00 0.00 H new ATOM 0 HG SER A 60 -2.346 -0.017 -5.197 1.00 0.00 H new ATOM 880 N VAL A 61 0.896 4.342 -6.274 1.00 0.00 N ATOM 881 CA VAL A 61 1.868 4.979 -7.154 1.00 0.00 C ATOM 882 C VAL A 61 2.974 5.656 -6.352 1.00 0.00 C ATOM 883 O VAL A 61 4.092 5.831 -6.839 1.00 0.00 O ATOM 884 CB VAL A 61 1.199 6.023 -8.068 1.00 0.00 C ATOM 885 CG1 VAL A 61 0.035 5.402 -8.825 1.00 0.00 C ATOM 886 CG2 VAL A 61 0.737 7.224 -7.255 1.00 0.00 C ATOM 0 H VAL A 61 0.370 4.990 -5.688 1.00 0.00 H new ATOM 0 HA VAL A 61 2.300 4.191 -7.771 1.00 0.00 H new ATOM 0 HB VAL A 61 1.933 6.367 -8.797 1.00 0.00 H new ATOM 0 HG11 VAL A 61 -0.425 6.154 -9.465 1.00 0.00 H new ATOM 0 HG12 VAL A 61 0.398 4.577 -9.438 1.00 0.00 H new ATOM 0 HG13 VAL A 61 -0.703 5.029 -8.115 1.00 0.00 H new ATOM 0 HG21 VAL A 61 0.267 7.952 -7.916 1.00 0.00 H new ATOM 0 HG22 VAL A 61 0.018 6.899 -6.503 1.00 0.00 H new ATOM 0 HG23 VAL A 61 1.595 7.682 -6.763 1.00 0.00 H new ATOM 896 N LEU A 62 2.656 6.036 -5.120 1.00 0.00 N ATOM 897 CA LEU A 62 3.623 6.694 -4.248 1.00 0.00 C ATOM 898 C LEU A 62 4.427 5.669 -3.455 1.00 0.00 C ATOM 899 O LEU A 62 5.289 6.027 -2.652 1.00 0.00 O ATOM 900 CB LEU A 62 2.909 7.650 -3.291 1.00 0.00 C ATOM 901 CG LEU A 62 2.049 8.734 -3.942 1.00 0.00 C ATOM 902 CD1 LEU A 62 1.285 9.516 -2.884 1.00 0.00 C ATOM 903 CD2 LEU A 62 2.911 9.667 -4.780 1.00 0.00 C ATOM 0 H LEU A 62 1.736 5.900 -4.702 1.00 0.00 H new ATOM 0 HA LEU A 62 4.311 7.263 -4.874 1.00 0.00 H new ATOM 0 HB2 LEU A 62 2.275 7.062 -2.627 1.00 0.00 H new ATOM 0 HB3 LEU A 62 3.660 8.136 -2.667 1.00 0.00 H new ATOM 0 HG LEU A 62 1.326 8.252 -4.600 1.00 0.00 H new ATOM 0 HD11 LEU A 62 0.679 10.283 -3.366 1.00 0.00 H new ATOM 0 HD12 LEU A 62 0.638 8.838 -2.327 1.00 0.00 H new ATOM 0 HD13 LEU A 62 1.991 9.988 -2.200 1.00 0.00 H new ATOM 0 HD21 LEU A 62 2.282 10.432 -5.236 1.00 0.00 H new ATOM 0 HD22 LEU A 62 3.657 10.142 -4.144 1.00 0.00 H new ATOM 0 HD23 LEU A 62 3.412 9.096 -5.562 1.00 0.00 H new ATOM 915 N VAL A 63 4.142 4.392 -3.687 1.00 0.00 N ATOM 916 CA VAL A 63 4.841 3.314 -2.998 1.00 0.00 C ATOM 917 C VAL A 63 5.623 2.450 -3.980 1.00 0.00 C ATOM 918 O VAL A 63 5.408 2.518 -5.189 1.00 0.00 O ATOM 919 CB VAL A 63 3.861 2.422 -2.213 1.00 0.00 C ATOM 920 CG1 VAL A 63 3.020 3.259 -1.261 1.00 0.00 C ATOM 921 CG2 VAL A 63 2.976 1.635 -3.168 1.00 0.00 C ATOM 0 H VAL A 63 3.431 4.078 -4.348 1.00 0.00 H new ATOM 0 HA VAL A 63 5.534 3.782 -2.299 1.00 0.00 H new ATOM 0 HB VAL A 63 4.438 1.713 -1.620 1.00 0.00 H new ATOM 0 HG11 VAL A 63 2.334 2.611 -0.716 1.00 0.00 H new ATOM 0 HG12 VAL A 63 3.672 3.773 -0.555 1.00 0.00 H new ATOM 0 HG13 VAL A 63 2.450 3.994 -1.829 1.00 0.00 H new ATOM 0 HG21 VAL A 63 2.290 1.010 -2.597 1.00 0.00 H new ATOM 0 HG22 VAL A 63 2.406 2.326 -3.789 1.00 0.00 H new ATOM 0 HG23 VAL A 63 3.597 1.004 -3.804 1.00 0.00 H new ATOM 931 N GLU A 64 6.533 1.638 -3.450 1.00 0.00 N ATOM 932 CA GLU A 64 7.349 0.760 -4.281 1.00 0.00 C ATOM 933 C GLU A 64 7.280 -0.680 -3.782 1.00 0.00 C ATOM 934 O GLU A 64 7.116 -0.926 -2.588 1.00 0.00 O ATOM 935 CB GLU A 64 8.802 1.239 -4.294 1.00 0.00 C ATOM 936 CG GLU A 64 9.547 0.955 -3.000 1.00 0.00 C ATOM 937 CD GLU A 64 9.426 2.087 -1.997 1.00 0.00 C ATOM 938 OE1 GLU A 64 8.341 2.700 -1.924 1.00 0.00 O ATOM 939 OE2 GLU A 64 10.416 2.359 -1.287 1.00 0.00 O ATOM 0 H GLU A 64 6.723 1.570 -2.450 1.00 0.00 H new ATOM 0 HA GLU A 64 6.955 0.793 -5.297 1.00 0.00 H new ATOM 0 HB2 GLU A 64 9.327 0.758 -5.119 1.00 0.00 H new ATOM 0 HB3 GLU A 64 8.821 2.312 -4.486 1.00 0.00 H new ATOM 0 HG2 GLU A 64 9.160 0.038 -2.556 1.00 0.00 H new ATOM 0 HG3 GLU A 64 10.600 0.782 -3.222 1.00 0.00 H new ATOM 946 N GLU A 65 7.406 -1.627 -4.707 1.00 0.00 N ATOM 947 CA GLU A 65 7.356 -3.043 -4.361 1.00 0.00 C ATOM 948 C GLU A 65 8.692 -3.510 -3.789 1.00 0.00 C ATOM 949 O GLU A 65 9.751 -3.250 -4.363 1.00 0.00 O ATOM 950 CB GLU A 65 6.994 -3.879 -5.590 1.00 0.00 C ATOM 951 CG GLU A 65 5.502 -3.929 -5.874 1.00 0.00 C ATOM 952 CD GLU A 65 5.044 -2.805 -6.783 1.00 0.00 C ATOM 953 OE1 GLU A 65 5.717 -1.753 -6.814 1.00 0.00 O ATOM 954 OE2 GLU A 65 4.011 -2.977 -7.464 1.00 0.00 O ATOM 0 H GLU A 65 7.543 -1.440 -5.700 1.00 0.00 H new ATOM 0 HA GLU A 65 6.587 -3.178 -3.600 1.00 0.00 H new ATOM 0 HB2 GLU A 65 7.508 -3.471 -6.461 1.00 0.00 H new ATOM 0 HB3 GLU A 65 7.363 -4.895 -5.449 1.00 0.00 H new ATOM 0 HG2 GLU A 65 5.255 -4.886 -6.333 1.00 0.00 H new ATOM 0 HG3 GLU A 65 4.955 -3.876 -4.933 1.00 0.00 H new ATOM 961 N LEU A 66 8.634 -4.201 -2.656 1.00 0.00 N ATOM 962 CA LEU A 66 9.839 -4.705 -2.006 1.00 0.00 C ATOM 963 C LEU A 66 10.221 -6.076 -2.554 1.00 0.00 C ATOM 964 O LEU A 66 9.588 -7.082 -2.236 1.00 0.00 O ATOM 965 CB LEU A 66 9.628 -4.790 -0.493 1.00 0.00 C ATOM 966 CG LEU A 66 9.140 -3.511 0.189 1.00 0.00 C ATOM 967 CD1 LEU A 66 8.572 -3.823 1.565 1.00 0.00 C ATOM 968 CD2 LEU A 66 10.270 -2.498 0.294 1.00 0.00 C ATOM 0 H LEU A 66 7.766 -4.425 -2.169 1.00 0.00 H new ATOM 0 HA LEU A 66 10.652 -4.010 -2.216 1.00 0.00 H new ATOM 0 HB2 LEU A 66 8.908 -5.583 -0.291 1.00 0.00 H new ATOM 0 HB3 LEU A 66 10.569 -5.088 -0.031 1.00 0.00 H new ATOM 0 HG LEU A 66 8.346 -3.078 -0.420 1.00 0.00 H new ATOM 0 HD11 LEU A 66 8.230 -2.901 2.035 1.00 0.00 H new ATOM 0 HD12 LEU A 66 7.733 -4.512 1.465 1.00 0.00 H new ATOM 0 HD13 LEU A 66 9.345 -4.280 2.183 1.00 0.00 H new ATOM 0 HD21 LEU A 66 9.904 -1.594 0.782 1.00 0.00 H new ATOM 0 HD22 LEU A 66 11.086 -2.922 0.880 1.00 0.00 H new ATOM 0 HD23 LEU A 66 10.631 -2.251 -0.704 1.00 0.00 H new