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 74:sc= 0.207 USER MOD Single : A 16 THR OG1 : rot -94:sc= 0.644 USER MOD Single : A 18 GLN : amide:sc= 0.853 K(o=0.85,f=-0.092) USER MOD Single : A 27 TYR OH : rot -100:sc= 0.596 USER MOD Single : A 50 SER OG : rot 180:sc= 0.021 USER MOD Single : A 58 THR OG1 : rot 180:sc= 0 USER MOD Single : A 59 TYR OH : rot -171:sc= 1.24 USER MOD ----------------------------------------------------------------- ATOM 83 N GLU A 6 10.294 -5.201 1.857 1.00 0.00 N ATOM 84 CA GLU A 6 10.696 -5.810 0.556 1.00 0.00 C ATOM 85 C GLU A 6 10.498 -4.751 -0.545 1.00 0.00 C ATOM 86 O GLU A 6 9.970 -3.689 -0.263 1.00 0.00 O ATOM 87 CB GLU A 6 9.810 -7.056 0.275 1.00 0.00 C ATOM 88 CG GLU A 6 8.512 -7.111 1.146 1.00 0.00 C ATOM 89 CD GLU A 6 7.507 -6.006 0.833 1.00 0.00 C ATOM 90 OE1 GLU A 6 7.640 -4.960 1.452 1.00 0.00 O ATOM 91 OE2 GLU A 6 6.675 -6.305 -0.006 1.00 0.00 O ATOM 0 HA GLU A 6 11.739 -6.127 0.581 1.00 0.00 H new ATOM 0 HB2 GLU A 6 9.531 -7.063 -0.779 1.00 0.00 H new ATOM 0 HB3 GLU A 6 10.397 -7.957 0.455 1.00 0.00 H new ATOM 0 HG2 GLU A 6 8.030 -8.078 1.001 1.00 0.00 H new ATOM 0 HG3 GLU A 6 8.790 -7.048 2.198 1.00 0.00 H new ATOM 98 N THR A 7 10.933 -5.046 -1.751 1.00 0.00 N ATOM 99 CA THR A 7 10.769 -4.072 -2.888 1.00 0.00 C ATOM 100 C THR A 7 10.374 -4.894 -4.123 1.00 0.00 C ATOM 101 O THR A 7 10.745 -4.609 -5.248 1.00 0.00 O ATOM 102 CB THR A 7 12.094 -3.312 -3.203 1.00 0.00 C ATOM 103 OG1 THR A 7 12.979 -4.265 -3.781 1.00 0.00 O ATOM 104 CG2 THR A 7 12.834 -2.920 -1.932 1.00 0.00 C ATOM 0 H THR A 7 11.396 -5.921 -1.999 1.00 0.00 H new ATOM 0 HA THR A 7 10.019 -3.329 -2.619 1.00 0.00 H new ATOM 0 HB THR A 7 11.844 -2.443 -3.812 1.00 0.00 H new ATOM 0 HG1 THR A 7 12.698 -4.457 -4.700 1.00 0.00 H new ATOM 0 HG21 THR A 7 13.752 -2.393 -2.193 1.00 0.00 H new ATOM 0 HG22 THR A 7 12.201 -2.270 -1.328 1.00 0.00 H new ATOM 0 HG23 THR A 7 13.080 -3.817 -1.363 1.00 0.00 H new ATOM 112 N LEU A 8 9.633 -5.919 -3.840 1.00 0.00 N ATOM 113 CA LEU A 8 9.141 -6.851 -4.892 1.00 0.00 C ATOM 114 C LEU A 8 8.060 -6.141 -5.720 1.00 0.00 C ATOM 115 O LEU A 8 7.342 -5.312 -5.194 1.00 0.00 O ATOM 116 CB LEU A 8 8.628 -8.126 -4.135 1.00 0.00 C ATOM 117 CG LEU A 8 7.653 -7.786 -2.953 1.00 0.00 C ATOM 118 CD1 LEU A 8 6.228 -7.733 -3.453 1.00 0.00 C ATOM 119 CD2 LEU A 8 7.709 -8.844 -1.851 1.00 0.00 C ATOM 0 H LEU A 8 9.336 -6.160 -2.894 1.00 0.00 H new ATOM 0 HA LEU A 8 9.909 -7.153 -5.604 1.00 0.00 H new ATOM 0 HB2 LEU A 8 8.119 -8.781 -4.842 1.00 0.00 H new ATOM 0 HB3 LEU A 8 9.483 -8.679 -3.746 1.00 0.00 H new ATOM 0 HG LEU A 8 7.968 -6.822 -2.552 1.00 0.00 H new ATOM 0 HD11 LEU A 8 5.560 -7.496 -2.625 1.00 0.00 H new ATOM 0 HD12 LEU A 8 6.140 -6.964 -4.221 1.00 0.00 H new ATOM 0 HD13 LEU A 8 5.954 -8.700 -3.875 1.00 0.00 H new ATOM 0 HD21 LEU A 8 7.020 -8.573 -1.051 1.00 0.00 H new ATOM 0 HD22 LEU A 8 7.425 -9.813 -2.262 1.00 0.00 H new ATOM 0 HD23 LEU A 8 8.722 -8.902 -1.453 1.00 0.00 H new ATOM 131 N CYS A 9 7.948 -6.452 -6.989 1.00 0.00 N ATOM 132 CA CYS A 9 6.906 -5.784 -7.821 1.00 0.00 C ATOM 133 C CYS A 9 6.720 -6.431 -9.178 1.00 0.00 C ATOM 134 O CYS A 9 7.521 -7.245 -9.586 1.00 0.00 O ATOM 135 CB CYS A 9 7.269 -4.307 -8.033 1.00 0.00 C ATOM 136 SG CYS A 9 8.839 -3.872 -8.822 1.00 0.00 S ATOM 0 H CYS A 9 8.528 -7.133 -7.478 1.00 0.00 H new ATOM 0 HA CYS A 9 5.970 -5.884 -7.272 1.00 0.00 H new ATOM 0 HB2 CYS A 9 6.472 -3.858 -8.625 1.00 0.00 H new ATOM 0 HB3 CYS A 9 7.251 -3.824 -7.056 1.00 0.00 H new ATOM 141 N GLY A 10 5.655 -6.040 -9.833 1.00 0.00 N ATOM 142 CA GLY A 10 5.366 -6.613 -11.189 1.00 0.00 C ATOM 143 C GLY A 10 4.689 -7.946 -10.927 1.00 0.00 C ATOM 144 O GLY A 10 5.336 -8.965 -10.814 1.00 0.00 O ATOM 0 H GLY A 10 4.978 -5.356 -9.494 1.00 0.00 H new ATOM 0 HA2 GLY A 10 4.720 -5.951 -11.766 1.00 0.00 H new ATOM 0 HA3 GLY A 10 6.283 -6.744 -11.764 1.00 0.00 H new ATOM 148 N GLY A 11 3.390 -7.920 -10.812 1.00 0.00 N ATOM 149 CA GLY A 11 2.642 -9.194 -10.546 1.00 0.00 C ATOM 150 C GLY A 11 2.753 -9.562 -9.059 1.00 0.00 C ATOM 151 O GLY A 11 1.790 -9.985 -8.455 1.00 0.00 O ATOM 0 H GLY A 11 2.813 -7.083 -10.889 1.00 0.00 H new ATOM 0 HA2 GLY A 11 1.595 -9.076 -10.824 1.00 0.00 H new ATOM 0 HA3 GLY A 11 3.046 -9.999 -11.160 1.00 0.00 H new ATOM 155 N GLU A 12 3.926 -9.392 -8.511 1.00 0.00 N ATOM 156 CA GLU A 12 4.169 -9.709 -7.073 1.00 0.00 C ATOM 157 C GLU A 12 3.674 -8.597 -6.115 1.00 0.00 C ATOM 158 O GLU A 12 2.901 -8.881 -5.225 1.00 0.00 O ATOM 159 CB GLU A 12 5.685 -9.953 -6.926 1.00 0.00 C ATOM 160 CG GLU A 12 5.939 -10.980 -5.800 1.00 0.00 C ATOM 161 CD GLU A 12 7.432 -11.335 -5.664 1.00 0.00 C ATOM 162 OE1 GLU A 12 8.253 -10.694 -6.299 1.00 0.00 O ATOM 163 OE2 GLU A 12 7.679 -12.264 -4.918 1.00 0.00 O ATOM 0 H GLU A 12 4.743 -9.039 -9.010 1.00 0.00 H new ATOM 0 HA GLU A 12 3.597 -10.592 -6.787 1.00 0.00 H new ATOM 0 HB2 GLU A 12 6.097 -10.320 -7.866 1.00 0.00 H new ATOM 0 HB3 GLU A 12 6.194 -9.016 -6.699 1.00 0.00 H new ATOM 0 HG2 GLU A 12 5.575 -10.578 -4.855 1.00 0.00 H new ATOM 0 HG3 GLU A 12 5.368 -11.887 -6.002 1.00 0.00 H new ATOM 170 N LEU A 13 4.101 -7.366 -6.288 1.00 0.00 N ATOM 171 CA LEU A 13 3.628 -6.267 -5.367 1.00 0.00 C ATOM 172 C LEU A 13 2.107 -6.301 -5.188 1.00 0.00 C ATOM 173 O LEU A 13 1.628 -6.247 -4.078 1.00 0.00 O ATOM 174 CB LEU A 13 4.087 -4.835 -5.929 1.00 0.00 C ATOM 175 CG LEU A 13 3.009 -3.692 -5.739 1.00 0.00 C ATOM 176 CD1 LEU A 13 3.342 -2.818 -4.522 1.00 0.00 C ATOM 177 CD2 LEU A 13 2.980 -2.851 -7.008 1.00 0.00 C ATOM 0 H LEU A 13 4.750 -7.072 -7.018 1.00 0.00 H new ATOM 0 HA LEU A 13 4.084 -6.431 -4.391 1.00 0.00 H new ATOM 0 HB2 LEU A 13 5.008 -4.538 -5.428 1.00 0.00 H new ATOM 0 HB3 LEU A 13 4.318 -4.930 -6.990 1.00 0.00 H new ATOM 0 HG LEU A 13 2.030 -4.137 -5.560 1.00 0.00 H new ATOM 0 HD11 LEU A 13 2.586 -2.041 -4.414 1.00 0.00 H new ATOM 0 HD12 LEU A 13 3.358 -3.436 -3.624 1.00 0.00 H new ATOM 0 HD13 LEU A 13 4.319 -2.356 -4.662 1.00 0.00 H new ATOM 0 HD21 LEU A 13 2.243 -2.055 -6.900 1.00 0.00 H new ATOM 0 HD22 LEU A 13 3.964 -2.414 -7.177 1.00 0.00 H new ATOM 0 HD23 LEU A 13 2.712 -3.481 -7.856 1.00 0.00 H new ATOM 189 N VAL A 14 1.357 -6.390 -6.253 1.00 0.00 N ATOM 190 CA VAL A 14 -0.132 -6.419 -6.079 1.00 0.00 C ATOM 191 C VAL A 14 -0.550 -7.510 -5.075 1.00 0.00 C ATOM 192 O VAL A 14 -1.600 -7.402 -4.463 1.00 0.00 O ATOM 193 CB VAL A 14 -0.786 -6.639 -7.490 1.00 0.00 C ATOM 194 CG1 VAL A 14 -0.282 -7.920 -8.171 1.00 0.00 C ATOM 195 CG2 VAL A 14 -2.329 -6.701 -7.369 1.00 0.00 C ATOM 0 H VAL A 14 1.695 -6.443 -7.214 1.00 0.00 H new ATOM 0 HA VAL A 14 -0.481 -5.473 -5.665 1.00 0.00 H new ATOM 0 HB VAL A 14 -0.495 -5.789 -8.107 1.00 0.00 H new ATOM 0 HG11 VAL A 14 -0.763 -8.029 -9.143 1.00 0.00 H new ATOM 0 HG12 VAL A 14 0.798 -7.860 -8.305 1.00 0.00 H new ATOM 0 HG13 VAL A 14 -0.523 -8.782 -7.549 1.00 0.00 H new ATOM 0 HG21 VAL A 14 -2.766 -6.854 -8.356 1.00 0.00 H new ATOM 0 HG22 VAL A 14 -2.610 -7.527 -6.716 1.00 0.00 H new ATOM 0 HG23 VAL A 14 -2.699 -5.765 -6.950 1.00 0.00 H new ATOM 205 N ASP A 15 0.252 -8.529 -4.916 1.00 0.00 N ATOM 206 CA ASP A 15 -0.136 -9.589 -3.941 1.00 0.00 C ATOM 207 C ASP A 15 0.054 -9.088 -2.500 1.00 0.00 C ATOM 208 O ASP A 15 -0.605 -9.553 -1.588 1.00 0.00 O ATOM 209 CB ASP A 15 0.729 -10.838 -4.134 1.00 0.00 C ATOM 210 CG ASP A 15 0.301 -11.876 -3.085 1.00 0.00 C ATOM 211 OD1 ASP A 15 -0.871 -12.225 -3.081 1.00 0.00 O ATOM 212 OD2 ASP A 15 1.179 -12.262 -2.336 1.00 0.00 O ATOM 0 H ASP A 15 1.136 -8.672 -5.404 1.00 0.00 H new ATOM 0 HA ASP A 15 -1.184 -9.833 -4.115 1.00 0.00 H new ATOM 0 HB2 ASP A 15 0.602 -11.238 -5.140 1.00 0.00 H new ATOM 0 HB3 ASP A 15 1.785 -10.592 -4.019 1.00 0.00 H new ATOM 217 N THR A 16 0.938 -8.143 -2.327 1.00 0.00 N ATOM 218 CA THR A 16 1.180 -7.618 -0.950 1.00 0.00 C ATOM 219 C THR A 16 -0.136 -7.197 -0.312 1.00 0.00 C ATOM 220 O THR A 16 -0.592 -7.714 0.691 1.00 0.00 O ATOM 221 CB THR A 16 2.151 -6.421 -0.998 1.00 0.00 C ATOM 222 OG1 THR A 16 1.545 -5.382 -1.761 1.00 0.00 O ATOM 223 CG2 THR A 16 3.437 -6.835 -1.708 1.00 0.00 C ATOM 0 H THR A 16 1.496 -7.716 -3.066 1.00 0.00 H new ATOM 0 HA THR A 16 1.628 -8.409 -0.348 1.00 0.00 H new ATOM 0 HB THR A 16 2.373 -6.088 0.016 1.00 0.00 H new ATOM 0 HG1 THR A 16 1.845 -5.442 -2.692 1.00 0.00 H new ATOM 0 HG21 THR A 16 4.123 -5.988 -1.742 1.00 0.00 H new ATOM 0 HG22 THR A 16 3.903 -7.658 -1.166 1.00 0.00 H new ATOM 0 HG23 THR A 16 3.205 -7.154 -2.724 1.00 0.00 H new ATOM 231 N LEU A 17 -0.729 -6.232 -0.944 1.00 0.00 N ATOM 232 CA LEU A 17 -2.023 -5.720 -0.458 1.00 0.00 C ATOM 233 C LEU A 17 -2.952 -6.922 -0.402 1.00 0.00 C ATOM 234 O LEU A 17 -3.722 -7.061 0.522 1.00 0.00 O ATOM 235 CB LEU A 17 -2.644 -4.781 -1.418 1.00 0.00 C ATOM 236 CG LEU A 17 -1.642 -3.738 -1.932 1.00 0.00 C ATOM 237 CD1 LEU A 17 -2.278 -2.955 -2.998 1.00 0.00 C ATOM 238 CD2 LEU A 17 -1.396 -2.748 -0.875 1.00 0.00 C ATOM 0 H LEU A 17 -0.368 -5.775 -1.781 1.00 0.00 H new ATOM 0 HA LEU A 17 -1.868 -5.211 0.494 1.00 0.00 H new ATOM 0 HB2 LEU A 17 -3.050 -5.340 -2.261 1.00 0.00 H new ATOM 0 HB3 LEU A 17 -3.482 -4.274 -0.939 1.00 0.00 H new ATOM 0 HG LEU A 17 -0.739 -4.257 -2.254 1.00 0.00 H new ATOM 0 HD11 LEU A 17 -1.575 -2.210 -3.371 1.00 0.00 H new ATOM 0 HD12 LEU A 17 -2.570 -3.618 -3.812 1.00 0.00 H new ATOM 0 HD13 LEU A 17 -3.162 -2.454 -2.604 1.00 0.00 H new ATOM 0 HD21 LEU A 17 -0.685 -2.003 -1.232 1.00 0.00 H new ATOM 0 HD22 LEU A 17 -2.333 -2.258 -0.611 1.00 0.00 H new ATOM 0 HD23 LEU A 17 -0.987 -3.248 0.003 1.00 0.00 H new ATOM 250 N GLN A 18 -2.863 -7.775 -1.389 1.00 0.00 N ATOM 251 CA GLN A 18 -3.781 -8.941 -1.341 1.00 0.00 C ATOM 252 C GLN A 18 -3.576 -9.710 -0.030 1.00 0.00 C ATOM 253 O GLN A 18 -4.543 -10.213 0.509 1.00 0.00 O ATOM 254 CB GLN A 18 -3.500 -9.832 -2.588 1.00 0.00 C ATOM 255 CG GLN A 18 -4.639 -10.866 -2.789 1.00 0.00 C ATOM 256 CD GLN A 18 -4.388 -11.679 -4.069 1.00 0.00 C ATOM 257 OE1 GLN A 18 -5.144 -11.637 -5.019 1.00 0.00 O ATOM 258 NE2 GLN A 18 -3.341 -12.435 -4.155 1.00 0.00 N ATOM 0 H GLN A 18 -2.228 -7.720 -2.186 1.00 0.00 H new ATOM 0 HA GLN A 18 -4.822 -8.619 -1.366 1.00 0.00 H new ATOM 0 HB2 GLN A 18 -3.409 -9.206 -3.476 1.00 0.00 H new ATOM 0 HB3 GLN A 18 -2.549 -10.350 -2.465 1.00 0.00 H new ATOM 0 HG2 GLN A 18 -4.692 -11.533 -1.929 1.00 0.00 H new ATOM 0 HG3 GLN A 18 -5.599 -10.354 -2.855 1.00 0.00 H new ATOM 0 HE21 GLN A 18 -2.687 -12.492 -3.374 1.00 0.00 H new ATOM 0 HE22 GLN A 18 -3.170 -12.974 -5.004 1.00 0.00 H new ATOM 267 N PHE A 19 -2.359 -9.783 0.453 1.00 0.00 N ATOM 268 CA PHE A 19 -2.186 -10.525 1.731 1.00 0.00 C ATOM 269 C PHE A 19 -2.609 -9.566 2.856 1.00 0.00 C ATOM 270 O PHE A 19 -3.278 -10.023 3.761 1.00 0.00 O ATOM 271 CB PHE A 19 -0.668 -11.012 1.943 1.00 0.00 C ATOM 272 CG PHE A 19 0.355 -9.906 2.280 1.00 0.00 C ATOM 273 CD1 PHE A 19 0.212 -9.104 3.396 1.00 0.00 C ATOM 274 CD2 PHE A 19 1.428 -9.673 1.449 1.00 0.00 C ATOM 275 CE1 PHE A 19 1.094 -8.099 3.672 1.00 0.00 C ATOM 276 CE2 PHE A 19 2.321 -8.653 1.734 1.00 0.00 C ATOM 277 CZ PHE A 19 2.155 -7.868 2.838 1.00 0.00 C ATOM 0 H PHE A 19 -1.518 -9.381 0.039 1.00 0.00 H new ATOM 0 HA PHE A 19 -2.795 -11.429 1.726 1.00 0.00 H new ATOM 0 HB2 PHE A 19 -0.653 -11.751 2.745 1.00 0.00 H new ATOM 0 HB3 PHE A 19 -0.340 -11.519 1.036 1.00 0.00 H new ATOM 0 HD1 PHE A 19 -0.617 -9.276 4.066 1.00 0.00 H new ATOM 0 HD2 PHE A 19 1.574 -10.287 0.573 1.00 0.00 H new ATOM 0 HE1 PHE A 19 0.955 -7.485 4.550 1.00 0.00 H new ATOM 0 HE2 PHE A 19 3.158 -8.477 1.075 1.00 0.00 H new ATOM 0 HZ PHE A 19 2.854 -7.073 3.052 1.00 0.00 H new ATOM 287 N VAL A 20 -2.250 -8.293 2.844 1.00 0.00 N ATOM 288 CA VAL A 20 -2.703 -7.440 3.964 1.00 0.00 C ATOM 289 C VAL A 20 -4.124 -6.904 3.791 1.00 0.00 C ATOM 290 O VAL A 20 -4.950 -7.141 4.654 1.00 0.00 O ATOM 291 CB VAL A 20 -1.662 -6.305 4.096 1.00 0.00 C ATOM 292 CG1 VAL A 20 -2.080 -4.986 3.476 1.00 0.00 C ATOM 293 CG2 VAL A 20 -1.339 -6.137 5.546 1.00 0.00 C ATOM 0 H VAL A 20 -1.684 -7.837 2.129 1.00 0.00 H new ATOM 0 HA VAL A 20 -2.761 -8.031 4.878 1.00 0.00 H new ATOM 0 HB VAL A 20 -0.782 -6.603 3.525 1.00 0.00 H new ATOM 0 HG11 VAL A 20 -1.288 -4.250 3.617 1.00 0.00 H new ATOM 0 HG12 VAL A 20 -2.260 -5.126 2.410 1.00 0.00 H new ATOM 0 HG13 VAL A 20 -2.993 -4.632 3.954 1.00 0.00 H new ATOM 0 HG21 VAL A 20 -0.605 -5.340 5.665 1.00 0.00 H new ATOM 0 HG22 VAL A 20 -2.246 -5.880 6.093 1.00 0.00 H new ATOM 0 HG23 VAL A 20 -0.930 -7.068 5.938 1.00 0.00 H new ATOM 303 N CYS A 21 -4.395 -6.197 2.713 1.00 0.00 N ATOM 304 CA CYS A 21 -5.769 -5.670 2.532 1.00 0.00 C ATOM 305 C CYS A 21 -6.767 -6.819 2.516 1.00 0.00 C ATOM 306 O CYS A 21 -7.802 -6.805 3.169 1.00 0.00 O ATOM 307 CB CYS A 21 -5.846 -4.909 1.246 1.00 0.00 C ATOM 308 SG CYS A 21 -7.523 -4.312 0.949 1.00 0.00 S ATOM 0 H CYS A 21 -3.732 -5.972 1.971 1.00 0.00 H new ATOM 0 HA CYS A 21 -6.012 -5.004 3.360 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -5.156 -4.066 1.276 1.00 0.00 H new ATOM 0 HB3 CYS A 21 -5.532 -5.549 0.421 1.00 0.00 H new ATOM 313 N GLY A 22 -6.396 -7.794 1.739 1.00 0.00 N ATOM 314 CA GLY A 22 -7.243 -9.002 1.604 1.00 0.00 C ATOM 315 C GLY A 22 -8.303 -8.876 0.520 1.00 0.00 C ATOM 316 O GLY A 22 -8.410 -7.903 -0.209 1.00 0.00 O ATOM 0 H GLY A 22 -5.537 -7.804 1.189 1.00 0.00 H new ATOM 0 HA2 GLY A 22 -6.608 -9.860 1.383 1.00 0.00 H new ATOM 0 HA3 GLY A 22 -7.731 -9.204 2.558 1.00 0.00 H new ATOM 320 N ASP A 23 -9.061 -9.934 0.484 1.00 0.00 N ATOM 321 CA ASP A 23 -10.188 -10.119 -0.468 1.00 0.00 C ATOM 322 C ASP A 23 -11.317 -9.107 -0.234 1.00 0.00 C ATOM 323 O ASP A 23 -12.395 -9.403 0.240 1.00 0.00 O ATOM 324 CB ASP A 23 -10.682 -11.575 -0.303 1.00 0.00 C ATOM 325 CG ASP A 23 -11.820 -11.905 -1.284 1.00 0.00 C ATOM 326 OD1 ASP A 23 -11.722 -11.487 -2.426 1.00 0.00 O ATOM 327 OD2 ASP A 23 -12.729 -12.574 -0.829 1.00 0.00 O ATOM 0 H ASP A 23 -8.934 -10.724 1.116 1.00 0.00 H new ATOM 0 HA ASP A 23 -9.850 -9.940 -1.489 1.00 0.00 H new ATOM 0 HB2 ASP A 23 -9.851 -12.262 -0.465 1.00 0.00 H new ATOM 0 HB3 ASP A 23 -11.027 -11.728 0.719 1.00 0.00 H new ATOM 332 N ARG A 24 -11.009 -7.886 -0.565 1.00 0.00 N ATOM 333 CA ARG A 24 -11.989 -6.780 -0.418 1.00 0.00 C ATOM 334 C ARG A 24 -11.602 -5.753 -1.488 1.00 0.00 C ATOM 335 O ARG A 24 -12.421 -4.970 -1.930 1.00 0.00 O ATOM 336 CB ARG A 24 -11.907 -6.174 1.021 1.00 0.00 C ATOM 337 CG ARG A 24 -10.542 -5.493 1.319 1.00 0.00 C ATOM 338 CD ARG A 24 -10.796 -4.156 2.067 1.00 0.00 C ATOM 339 NE ARG A 24 -10.489 -4.252 3.543 1.00 0.00 N ATOM 340 CZ ARG A 24 -10.993 -5.191 4.287 1.00 0.00 C ATOM 341 NH1 ARG A 24 -12.143 -4.987 4.865 1.00 0.00 N ATOM 342 NH2 ARG A 24 -10.304 -6.285 4.401 1.00 0.00 N ATOM 0 H ARG A 24 -10.102 -7.604 -0.938 1.00 0.00 H new ATOM 0 HA ARG A 24 -13.018 -7.114 -0.550 1.00 0.00 H new ATOM 0 HB2 ARG A 24 -12.706 -5.443 1.147 1.00 0.00 H new ATOM 0 HB3 ARG A 24 -12.079 -6.964 1.752 1.00 0.00 H new ATOM 0 HG2 ARG A 24 -9.918 -6.150 1.924 1.00 0.00 H new ATOM 0 HG3 ARG A 24 -10.003 -5.308 0.390 1.00 0.00 H new ATOM 0 HD2 ARG A 24 -10.183 -3.372 1.622 1.00 0.00 H new ATOM 0 HD3 ARG A 24 -11.837 -3.861 1.934 1.00 0.00 H new ATOM 0 HE ARG A 24 -9.870 -3.561 3.967 1.00 0.00 H new ATOM 0 HH11 ARG A 24 -12.632 -4.102 4.730 1.00 0.00 H new ATOM 0 HH12 ARG A 24 -12.554 -5.712 5.453 1.00 0.00 H new ATOM 0 HH21 ARG A 24 -9.410 -6.378 3.918 1.00 0.00 H new ATOM 0 HH22 ARG A 24 -10.656 -7.052 4.974 1.00 0.00 H new ATOM 356 N GLY A 25 -10.342 -5.788 -1.861 1.00 0.00 N ATOM 357 CA GLY A 25 -9.823 -4.859 -2.897 1.00 0.00 C ATOM 358 C GLY A 25 -8.946 -3.793 -2.246 1.00 0.00 C ATOM 359 O GLY A 25 -9.085 -3.541 -1.071 1.00 0.00 O ATOM 0 H GLY A 25 -9.649 -6.433 -1.481 1.00 0.00 H new ATOM 0 HA2 GLY A 25 -9.247 -5.413 -3.639 1.00 0.00 H new ATOM 0 HA3 GLY A 25 -10.653 -4.388 -3.424 1.00 0.00 H new ATOM 363 N PHE A 26 -8.068 -3.192 -3.004 1.00 0.00 N ATOM 364 CA PHE A 26 -7.122 -2.120 -2.514 1.00 0.00 C ATOM 365 C PHE A 26 -6.934 -1.100 -3.624 1.00 0.00 C ATOM 366 O PHE A 26 -7.233 -1.376 -4.769 1.00 0.00 O ATOM 367 CB PHE A 26 -5.762 -2.708 -2.161 1.00 0.00 C ATOM 368 CG PHE A 26 -5.612 -4.077 -2.793 1.00 0.00 C ATOM 369 CD1 PHE A 26 -6.133 -5.160 -2.136 1.00 0.00 C ATOM 370 CD2 PHE A 26 -4.977 -4.249 -3.992 1.00 0.00 C ATOM 371 CE1 PHE A 26 -6.026 -6.410 -2.653 1.00 0.00 C ATOM 372 CE2 PHE A 26 -4.861 -5.501 -4.526 1.00 0.00 C ATOM 373 CZ PHE A 26 -5.387 -6.598 -3.863 1.00 0.00 C ATOM 0 H PHE A 26 -7.956 -3.406 -3.995 1.00 0.00 H new ATOM 0 HA PHE A 26 -7.546 -1.660 -1.621 1.00 0.00 H new ATOM 0 HB2 PHE A 26 -4.969 -2.047 -2.511 1.00 0.00 H new ATOM 0 HB3 PHE A 26 -5.659 -2.784 -1.079 1.00 0.00 H new ATOM 0 HD1 PHE A 26 -6.637 -5.017 -1.192 1.00 0.00 H new ATOM 0 HD2 PHE A 26 -4.568 -3.397 -4.515 1.00 0.00 H new ATOM 0 HE1 PHE A 26 -6.439 -7.254 -2.121 1.00 0.00 H new ATOM 0 HE2 PHE A 26 -4.356 -5.637 -5.471 1.00 0.00 H new ATOM 0 HZ PHE A 26 -5.299 -7.587 -4.287 1.00 0.00 H new ATOM 383 N TYR A 27 -6.439 0.039 -3.249 1.00 0.00 N ATOM 384 CA TYR A 27 -6.210 1.112 -4.223 1.00 0.00 C ATOM 385 C TYR A 27 -4.799 1.664 -4.078 1.00 0.00 C ATOM 386 O TYR A 27 -4.251 1.689 -2.998 1.00 0.00 O ATOM 387 CB TYR A 27 -7.291 2.223 -3.971 1.00 0.00 C ATOM 388 CG TYR A 27 -7.532 2.513 -2.450 1.00 0.00 C ATOM 389 CD1 TYR A 27 -6.530 2.906 -1.569 1.00 0.00 C ATOM 390 CD2 TYR A 27 -8.808 2.376 -1.934 1.00 0.00 C ATOM 391 CE1 TYR A 27 -6.797 3.147 -0.234 1.00 0.00 C ATOM 392 CE2 TYR A 27 -9.067 2.618 -0.601 1.00 0.00 C ATOM 393 CZ TYR A 27 -8.070 3.003 0.256 1.00 0.00 C ATOM 394 OH TYR A 27 -8.361 3.220 1.585 1.00 0.00 O ATOM 0 H TYR A 27 -6.181 0.268 -2.289 1.00 0.00 H new ATOM 0 HA TYR A 27 -6.302 0.737 -5.242 1.00 0.00 H new ATOM 0 HB2 TYR A 27 -6.980 3.143 -4.465 1.00 0.00 H new ATOM 0 HB3 TYR A 27 -8.231 1.917 -4.430 1.00 0.00 H new ATOM 0 HD1 TYR A 27 -5.521 3.026 -1.936 1.00 0.00 H new ATOM 0 HD2 TYR A 27 -9.615 2.075 -2.586 1.00 0.00 H new ATOM 0 HE1 TYR A 27 -5.999 3.450 0.427 1.00 0.00 H new ATOM 0 HE2 TYR A 27 -10.073 2.502 -0.226 1.00 0.00 H new ATOM 0 HH TYR A 27 -8.422 2.360 2.051 1.00 0.00 H new ATOM 635 N ILE A 42 1.618 3.166 -4.499 1.00 0.00 N ATOM 636 CA ILE A 42 1.959 1.769 -4.891 1.00 0.00 C ATOM 637 C ILE A 42 3.132 1.812 -5.911 1.00 0.00 C ATOM 638 O ILE A 42 3.370 2.846 -6.509 1.00 0.00 O ATOM 639 CB ILE A 42 0.657 1.206 -5.459 1.00 0.00 C ATOM 640 CG1 ILE A 42 -0.360 0.915 -4.333 1.00 0.00 C ATOM 641 CG2 ILE A 42 0.871 -0.027 -6.255 1.00 0.00 C ATOM 642 CD1 ILE A 42 0.107 -0.162 -3.383 1.00 0.00 C ATOM 0 HA ILE A 42 2.307 1.134 -4.076 1.00 0.00 H new ATOM 0 HB ILE A 42 0.259 1.973 -6.123 1.00 0.00 H new ATOM 0 HG12 ILE A 42 -0.546 1.831 -3.772 1.00 0.00 H new ATOM 0 HG13 ILE A 42 -1.309 0.615 -4.776 1.00 0.00 H new ATOM 0 HG21 ILE A 42 -0.086 -0.385 -6.635 1.00 0.00 H new ATOM 0 HG22 ILE A 42 1.535 0.191 -7.091 1.00 0.00 H new ATOM 0 HG23 ILE A 42 1.321 -0.794 -5.624 1.00 0.00 H new ATOM 0 HD11 ILE A 42 -0.649 -0.322 -2.614 1.00 0.00 H new ATOM 0 HD12 ILE A 42 0.266 -1.089 -3.934 1.00 0.00 H new ATOM 0 HD13 ILE A 42 1.041 0.147 -2.914 1.00 0.00 H new ATOM 654 N VAL A 43 3.780 0.685 -6.075 1.00 0.00 N ATOM 655 CA VAL A 43 4.957 0.450 -6.978 1.00 0.00 C ATOM 656 C VAL A 43 6.131 1.392 -6.700 1.00 0.00 C ATOM 657 O VAL A 43 7.221 0.946 -6.415 1.00 0.00 O ATOM 658 CB VAL A 43 4.610 0.591 -8.512 1.00 0.00 C ATOM 659 CG1 VAL A 43 3.994 -0.683 -9.060 1.00 0.00 C ATOM 660 CG2 VAL A 43 3.687 1.746 -8.899 1.00 0.00 C ATOM 0 H VAL A 43 3.512 -0.159 -5.569 1.00 0.00 H new ATOM 0 HA VAL A 43 5.239 -0.578 -6.753 1.00 0.00 H new ATOM 0 HB VAL A 43 5.584 0.804 -8.952 1.00 0.00 H new ATOM 0 HG11 VAL A 43 3.767 -0.552 -10.118 1.00 0.00 H new ATOM 0 HG12 VAL A 43 4.696 -1.508 -8.939 1.00 0.00 H new ATOM 0 HG13 VAL A 43 3.075 -0.906 -8.517 1.00 0.00 H new ATOM 0 HG21 VAL A 43 3.524 1.736 -9.977 1.00 0.00 H new ATOM 0 HG22 VAL A 43 2.731 1.635 -8.387 1.00 0.00 H new ATOM 0 HG23 VAL A 43 4.146 2.691 -8.610 1.00 0.00 H new ATOM 670 N GLU A 44 5.950 2.678 -6.776 1.00 0.00 N ATOM 671 CA GLU A 44 7.103 3.562 -6.499 1.00 0.00 C ATOM 672 C GLU A 44 7.623 3.263 -5.115 1.00 0.00 C ATOM 673 O GLU A 44 8.811 3.260 -4.857 1.00 0.00 O ATOM 674 CB GLU A 44 6.661 5.009 -6.592 1.00 0.00 C ATOM 675 CG GLU A 44 7.398 5.523 -7.809 1.00 0.00 C ATOM 676 CD GLU A 44 7.241 7.043 -7.927 1.00 0.00 C ATOM 677 OE1 GLU A 44 7.801 7.664 -7.026 1.00 0.00 O ATOM 678 OE2 GLU A 44 6.601 7.471 -8.867 1.00 0.00 O ATOM 0 H GLU A 44 5.074 3.144 -7.012 1.00 0.00 H new ATOM 0 HA GLU A 44 7.895 3.389 -7.228 1.00 0.00 H new ATOM 0 HB2 GLU A 44 5.581 5.092 -6.711 1.00 0.00 H new ATOM 0 HB3 GLU A 44 6.927 5.569 -5.695 1.00 0.00 H new ATOM 0 HG2 GLU A 44 8.455 5.265 -7.738 1.00 0.00 H new ATOM 0 HG3 GLU A 44 7.011 5.040 -8.707 1.00 0.00 H new ATOM 685 N GLU A 45 6.710 3.023 -4.237 1.00 0.00 N ATOM 686 CA GLU A 45 7.112 2.709 -2.853 1.00 0.00 C ATOM 687 C GLU A 45 7.745 1.321 -2.731 1.00 0.00 C ATOM 688 O GLU A 45 8.785 1.206 -2.133 1.00 0.00 O ATOM 689 CB GLU A 45 5.901 2.781 -2.043 1.00 0.00 C ATOM 690 CG GLU A 45 4.966 1.714 -2.560 1.00 0.00 C ATOM 691 CD GLU A 45 3.627 1.843 -1.934 1.00 0.00 C ATOM 692 OE1 GLU A 45 3.286 2.956 -1.578 1.00 0.00 O ATOM 693 OE2 GLU A 45 3.037 0.786 -1.854 1.00 0.00 O ATOM 0 H GLU A 45 5.706 3.030 -4.414 1.00 0.00 H new ATOM 0 HA GLU A 45 7.870 3.418 -2.519 1.00 0.00 H new ATOM 0 HB2 GLU A 45 6.130 2.617 -0.990 1.00 0.00 H new ATOM 0 HB3 GLU A 45 5.443 3.767 -2.120 1.00 0.00 H new ATOM 0 HG2 GLU A 45 4.876 1.796 -3.643 1.00 0.00 H new ATOM 0 HG3 GLU A 45 5.379 0.728 -2.348 1.00 0.00 H new ATOM 700 N CYS A 46 7.100 0.324 -3.276 1.00 0.00 N ATOM 701 CA CYS A 46 7.652 -1.049 -3.187 1.00 0.00 C ATOM 702 C CYS A 46 8.543 -1.398 -4.359 1.00 0.00 C ATOM 703 O CYS A 46 9.667 -1.820 -4.194 1.00 0.00 O ATOM 704 CB CYS A 46 6.477 -2.030 -3.084 1.00 0.00 C ATOM 705 SG CYS A 46 6.859 -3.408 -1.988 1.00 0.00 S ATOM 0 H CYS A 46 6.216 0.406 -3.778 1.00 0.00 H new ATOM 0 HA CYS A 46 8.285 -1.114 -2.302 1.00 0.00 H new ATOM 0 HB2 CYS A 46 5.595 -1.505 -2.716 1.00 0.00 H new ATOM 0 HB3 CYS A 46 6.231 -2.410 -4.076 1.00 0.00 H new ATOM 710 N CYS A 47 8.016 -1.203 -5.536 1.00 0.00 N ATOM 711 CA CYS A 47 8.811 -1.523 -6.757 1.00 0.00 C ATOM 712 C CYS A 47 10.101 -0.697 -6.645 1.00 0.00 C ATOM 713 O CYS A 47 11.177 -1.208 -6.888 1.00 0.00 O ATOM 714 CB CYS A 47 8.040 -1.127 -8.053 1.00 0.00 C ATOM 715 SG CYS A 47 8.461 -2.032 -9.563 1.00 0.00 S ATOM 0 H CYS A 47 7.078 -0.839 -5.706 1.00 0.00 H new ATOM 0 HA CYS A 47 9.010 -2.593 -6.821 1.00 0.00 H new ATOM 0 HB2 CYS A 47 6.974 -1.255 -7.866 1.00 0.00 H new ATOM 0 HB3 CYS A 47 8.206 -0.065 -8.236 1.00 0.00 H new ATOM 720 N PHE A 48 9.978 0.574 -6.303 1.00 0.00 N ATOM 721 CA PHE A 48 11.176 1.412 -6.166 1.00 0.00 C ATOM 722 C PHE A 48 11.675 1.550 -4.685 1.00 0.00 C ATOM 723 O PHE A 48 12.839 1.270 -4.472 1.00 0.00 O ATOM 724 CB PHE A 48 10.748 2.704 -6.823 1.00 0.00 C ATOM 725 CG PHE A 48 10.834 2.745 -8.361 1.00 0.00 C ATOM 726 CD1 PHE A 48 10.906 1.596 -9.134 1.00 0.00 C ATOM 727 CD2 PHE A 48 10.813 3.973 -8.997 1.00 0.00 C ATOM 728 CE1 PHE A 48 10.951 1.673 -10.508 1.00 0.00 C ATOM 729 CE2 PHE A 48 10.857 4.049 -10.372 1.00 0.00 C ATOM 730 CZ PHE A 48 10.927 2.899 -11.130 1.00 0.00 C ATOM 0 H PHE A 48 9.093 1.046 -6.118 1.00 0.00 H new ATOM 0 HA PHE A 48 12.063 0.989 -6.638 1.00 0.00 H new ATOM 0 HB2 PHE A 48 9.719 2.912 -6.532 1.00 0.00 H new ATOM 0 HB3 PHE A 48 11.362 3.511 -6.424 1.00 0.00 H new ATOM 0 HD1 PHE A 48 10.927 0.629 -8.653 1.00 0.00 H new ATOM 0 HD2 PHE A 48 10.762 4.879 -8.411 1.00 0.00 H new ATOM 0 HE1 PHE A 48 11.005 0.770 -11.098 1.00 0.00 H new ATOM 0 HE2 PHE A 48 10.837 5.013 -10.858 1.00 0.00 H new ATOM 0 HZ PHE A 48 10.963 2.961 -12.208 1.00 0.00 H new ATOM 740 N ARG A 49 10.890 1.961 -3.694 1.00 0.00 N ATOM 741 CA ARG A 49 11.496 2.051 -2.295 1.00 0.00 C ATOM 742 C ARG A 49 11.230 0.689 -1.599 1.00 0.00 C ATOM 743 O ARG A 49 11.279 -0.337 -2.244 1.00 0.00 O ATOM 744 CB ARG A 49 10.846 3.253 -1.450 1.00 0.00 C ATOM 745 CG ARG A 49 11.191 4.689 -1.990 1.00 0.00 C ATOM 746 CD ARG A 49 10.512 4.909 -3.334 1.00 0.00 C ATOM 747 NE ARG A 49 10.604 6.338 -3.792 1.00 0.00 N ATOM 748 CZ ARG A 49 9.770 6.745 -4.716 1.00 0.00 C ATOM 749 NH1 ARG A 49 9.330 5.872 -5.572 1.00 0.00 N ATOM 750 NH2 ARG A 49 9.390 7.988 -4.779 1.00 0.00 N ATOM 0 H ARG A 49 9.909 2.226 -3.778 1.00 0.00 H new ATOM 0 HA ARG A 49 12.564 2.258 -2.359 1.00 0.00 H new ATOM 0 HB2 ARG A 49 9.763 3.132 -1.443 1.00 0.00 H new ATOM 0 HB3 ARG A 49 11.182 3.177 -0.416 1.00 0.00 H new ATOM 0 HG2 ARG A 49 10.861 5.445 -1.277 1.00 0.00 H new ATOM 0 HG3 ARG A 49 12.270 4.799 -2.095 1.00 0.00 H new ATOM 0 HD2 ARG A 49 10.970 4.260 -4.081 1.00 0.00 H new ATOM 0 HD3 ARG A 49 9.464 4.620 -3.261 1.00 0.00 H new ATOM 0 HE ARG A 49 11.296 6.973 -3.394 1.00 0.00 H new ATOM 0 HH11 ARG A 49 9.635 4.901 -5.512 1.00 0.00 H new ATOM 0 HH12 ARG A 49 8.679 6.158 -6.304 1.00 0.00 H new ATOM 0 HH21 ARG A 49 9.743 8.664 -4.101 1.00 0.00 H new ATOM 0 HH22 ARG A 49 8.740 8.286 -5.506 1.00 0.00 H new ATOM 764 N SER A 50 10.966 0.710 -0.317 1.00 0.00 N ATOM 765 CA SER A 50 10.672 -0.522 0.495 1.00 0.00 C ATOM 766 C SER A 50 9.202 -0.413 0.968 1.00 0.00 C ATOM 767 O SER A 50 8.808 0.690 1.312 1.00 0.00 O ATOM 768 CB SER A 50 11.645 -0.566 1.704 1.00 0.00 C ATOM 769 OG SER A 50 11.812 0.785 2.152 1.00 0.00 O ATOM 0 H SER A 50 10.940 1.571 0.229 1.00 0.00 H new ATOM 0 HA SER A 50 10.807 -1.436 -0.083 1.00 0.00 H new ATOM 0 HB2 SER A 50 11.242 -1.190 2.501 1.00 0.00 H new ATOM 0 HB3 SER A 50 12.603 -0.998 1.414 1.00 0.00 H new ATOM 0 HG SER A 50 12.421 0.802 2.920 1.00 0.00 H new ATOM 775 N CYS A 51 8.415 -1.470 0.988 1.00 0.00 N ATOM 776 CA CYS A 51 6.984 -1.314 1.459 1.00 0.00 C ATOM 777 C CYS A 51 6.533 -2.323 2.545 1.00 0.00 C ATOM 778 O CYS A 51 5.641 -3.131 2.367 1.00 0.00 O ATOM 779 CB CYS A 51 6.055 -1.414 0.215 1.00 0.00 C ATOM 780 SG CYS A 51 5.575 -3.016 -0.483 1.00 0.00 S ATOM 0 H CYS A 51 8.687 -2.412 0.708 1.00 0.00 H new ATOM 0 HA CYS A 51 6.917 -0.341 1.946 1.00 0.00 H new ATOM 0 HB2 CYS A 51 5.133 -0.889 0.465 1.00 0.00 H new ATOM 0 HB3 CYS A 51 6.536 -0.851 -0.585 1.00 0.00 H new ATOM 785 N ASP A 52 7.161 -2.234 3.689 1.00 0.00 N ATOM 786 CA ASP A 52 6.806 -3.169 4.814 1.00 0.00 C ATOM 787 C ASP A 52 5.316 -2.944 5.136 1.00 0.00 C ATOM 788 O ASP A 52 4.745 -1.953 4.704 1.00 0.00 O ATOM 789 CB ASP A 52 7.686 -2.846 6.065 1.00 0.00 C ATOM 790 CG ASP A 52 7.879 -4.072 6.976 1.00 0.00 C ATOM 791 OD1 ASP A 52 6.947 -4.848 7.121 1.00 0.00 O ATOM 792 OD2 ASP A 52 8.988 -4.158 7.479 1.00 0.00 O ATOM 0 H ASP A 52 7.899 -1.562 3.898 1.00 0.00 H new ATOM 0 HA ASP A 52 6.985 -4.207 4.535 1.00 0.00 H new ATOM 0 HB2 ASP A 52 8.660 -2.483 5.737 1.00 0.00 H new ATOM 0 HB3 ASP A 52 7.221 -2.042 6.635 1.00 0.00 H new ATOM 797 N LEU A 53 4.720 -3.847 5.878 1.00 0.00 N ATOM 798 CA LEU A 53 3.273 -3.670 6.216 1.00 0.00 C ATOM 799 C LEU A 53 3.094 -2.315 6.901 1.00 0.00 C ATOM 800 O LEU A 53 3.355 -2.134 8.072 1.00 0.00 O ATOM 801 CB LEU A 53 2.775 -4.779 7.171 1.00 0.00 C ATOM 802 CG LEU A 53 2.199 -5.973 6.371 1.00 0.00 C ATOM 803 CD1 LEU A 53 3.296 -6.712 5.602 1.00 0.00 C ATOM 804 CD2 LEU A 53 1.449 -6.950 7.303 1.00 0.00 C ATOM 0 H LEU A 53 5.163 -4.684 6.258 1.00 0.00 H new ATOM 0 HA LEU A 53 2.694 -3.726 5.294 1.00 0.00 H new ATOM 0 HB2 LEU A 53 3.597 -5.120 7.801 1.00 0.00 H new ATOM 0 HB3 LEU A 53 2.010 -4.377 7.835 1.00 0.00 H new ATOM 0 HG LEU A 53 1.491 -5.569 5.647 1.00 0.00 H new ATOM 0 HD11 LEU A 53 2.857 -7.544 5.052 1.00 0.00 H new ATOM 0 HD12 LEU A 53 3.775 -6.027 4.903 1.00 0.00 H new ATOM 0 HD13 LEU A 53 4.039 -7.092 6.303 1.00 0.00 H new ATOM 0 HD21 LEU A 53 1.054 -7.780 6.718 1.00 0.00 H new ATOM 0 HD22 LEU A 53 2.136 -7.333 8.058 1.00 0.00 H new ATOM 0 HD23 LEU A 53 0.627 -6.427 7.792 1.00 0.00 H new ATOM 816 N ALA A 54 2.653 -1.398 6.099 1.00 0.00 N ATOM 817 CA ALA A 54 2.401 0.000 6.542 1.00 0.00 C ATOM 818 C ALA A 54 1.618 0.650 5.413 1.00 0.00 C ATOM 819 O ALA A 54 0.487 1.065 5.568 1.00 0.00 O ATOM 820 CB ALA A 54 3.750 0.710 6.754 1.00 0.00 C ATOM 0 H ALA A 54 2.448 -1.564 5.114 1.00 0.00 H new ATOM 0 HA ALA A 54 1.849 0.053 7.481 1.00 0.00 H new ATOM 0 HB1 ALA A 54 3.574 1.736 7.079 1.00 0.00 H new ATOM 0 HB2 ALA A 54 4.324 0.181 7.515 1.00 0.00 H new ATOM 0 HB3 ALA A 54 4.309 0.717 5.818 1.00 0.00 H new ATOM 826 N LEU A 55 2.256 0.712 4.276 1.00 0.00 N ATOM 827 CA LEU A 55 1.637 1.312 3.081 1.00 0.00 C ATOM 828 C LEU A 55 0.494 0.430 2.566 1.00 0.00 C ATOM 829 O LEU A 55 -0.639 0.829 2.371 1.00 0.00 O ATOM 830 CB LEU A 55 2.803 1.445 2.131 1.00 0.00 C ATOM 831 CG LEU A 55 3.496 2.812 2.328 1.00 0.00 C ATOM 832 CD1 LEU A 55 4.817 2.775 1.576 1.00 0.00 C ATOM 833 CD2 LEU A 55 2.649 3.949 1.700 1.00 0.00 C ATOM 0 H LEU A 55 3.203 0.361 4.132 1.00 0.00 H new ATOM 0 HA LEU A 55 1.156 2.276 3.247 1.00 0.00 H new ATOM 0 HB2 LEU A 55 3.516 0.639 2.303 1.00 0.00 H new ATOM 0 HB3 LEU A 55 2.456 1.349 1.102 1.00 0.00 H new ATOM 0 HG LEU A 55 3.627 2.995 3.395 1.00 0.00 H new ATOM 0 HD11 LEU A 55 5.331 3.729 1.696 1.00 0.00 H new ATOM 0 HD12 LEU A 55 5.440 1.974 1.974 1.00 0.00 H new ATOM 0 HD13 LEU A 55 4.628 2.596 0.518 1.00 0.00 H new ATOM 0 HD21 LEU A 55 3.154 4.904 1.849 1.00 0.00 H new ATOM 0 HD22 LEU A 55 2.528 3.765 0.632 1.00 0.00 H new ATOM 0 HD23 LEU A 55 1.669 3.978 2.176 1.00 0.00 H new ATOM 845 N LEU A 56 0.865 -0.792 2.374 1.00 0.00 N ATOM 846 CA LEU A 56 -0.078 -1.817 1.873 1.00 0.00 C ATOM 847 C LEU A 56 -1.339 -1.956 2.702 1.00 0.00 C ATOM 848 O LEU A 56 -2.411 -2.142 2.152 1.00 0.00 O ATOM 849 CB LEU A 56 0.661 -3.116 1.857 1.00 0.00 C ATOM 850 CG LEU A 56 1.779 -3.243 0.753 1.00 0.00 C ATOM 851 CD1 LEU A 56 2.461 -1.907 0.325 1.00 0.00 C ATOM 852 CD2 LEU A 56 2.897 -4.089 1.396 1.00 0.00 C ATOM 0 H LEU A 56 1.810 -1.136 2.548 1.00 0.00 H new ATOM 0 HA LEU A 56 -0.417 -1.513 0.883 1.00 0.00 H new ATOM 0 HB2 LEU A 56 1.120 -3.266 2.834 1.00 0.00 H new ATOM 0 HB3 LEU A 56 -0.059 -3.922 1.716 1.00 0.00 H new ATOM 0 HG LEU A 56 1.301 -3.653 -0.137 1.00 0.00 H new ATOM 0 HD11 LEU A 56 3.213 -2.110 -0.438 1.00 0.00 H new ATOM 0 HD12 LEU A 56 1.710 -1.228 -0.078 1.00 0.00 H new ATOM 0 HD13 LEU A 56 2.938 -1.448 1.191 1.00 0.00 H new ATOM 0 HD21 LEU A 56 3.711 -4.219 0.683 1.00 0.00 H new ATOM 0 HD22 LEU A 56 3.271 -3.582 2.285 1.00 0.00 H new ATOM 0 HD23 LEU A 56 2.500 -5.065 1.675 1.00 0.00 H new ATOM 864 N GLU A 57 -1.184 -1.862 3.997 1.00 0.00 N ATOM 865 CA GLU A 57 -2.396 -2.003 4.836 1.00 0.00 C ATOM 866 C GLU A 57 -3.314 -0.814 4.602 1.00 0.00 C ATOM 867 O GLU A 57 -4.499 -0.984 4.364 1.00 0.00 O ATOM 868 CB GLU A 57 -1.997 -2.111 6.340 1.00 0.00 C ATOM 869 CG GLU A 57 -0.969 -1.078 6.799 1.00 0.00 C ATOM 870 CD GLU A 57 -0.803 -1.243 8.315 1.00 0.00 C ATOM 871 OE1 GLU A 57 -1.659 -0.702 8.998 1.00 0.00 O ATOM 872 OE2 GLU A 57 0.158 -1.895 8.686 1.00 0.00 O ATOM 0 H GLU A 57 -0.305 -1.700 4.489 1.00 0.00 H new ATOM 0 HA GLU A 57 -2.927 -2.915 4.561 1.00 0.00 H new ATOM 0 HB2 GLU A 57 -2.895 -2.007 6.949 1.00 0.00 H new ATOM 0 HB3 GLU A 57 -1.599 -3.108 6.526 1.00 0.00 H new ATOM 0 HG2 GLU A 57 -0.018 -1.230 6.289 1.00 0.00 H new ATOM 0 HG3 GLU A 57 -1.303 -0.069 6.556 1.00 0.00 H new ATOM 879 N THR A 58 -2.741 0.363 4.660 1.00 0.00 N ATOM 880 CA THR A 58 -3.600 1.554 4.436 1.00 0.00 C ATOM 881 C THR A 58 -4.066 1.561 2.964 1.00 0.00 C ATOM 882 O THR A 58 -5.070 2.192 2.686 1.00 0.00 O ATOM 883 CB THR A 58 -2.773 2.837 4.832 1.00 0.00 C ATOM 884 OG1 THR A 58 -3.625 3.968 4.684 1.00 0.00 O ATOM 885 CG2 THR A 58 -1.594 3.126 3.927 1.00 0.00 C ATOM 0 H THR A 58 -1.754 0.543 4.845 1.00 0.00 H new ATOM 0 HA THR A 58 -4.498 1.536 5.054 1.00 0.00 H new ATOM 0 HB THR A 58 -2.408 2.655 5.843 1.00 0.00 H new ATOM 0 HG1 THR A 58 -3.134 4.781 4.926 1.00 0.00 H new ATOM 0 HG21 THR A 58 -1.082 4.025 4.272 1.00 0.00 H new ATOM 0 HG22 THR A 58 -0.903 2.283 3.950 1.00 0.00 H new ATOM 0 HG23 THR A 58 -1.947 3.278 2.907 1.00 0.00 H new ATOM 893 N TYR A 59 -3.385 0.887 2.050 1.00 0.00 N ATOM 894 CA TYR A 59 -3.900 0.927 0.632 1.00 0.00 C ATOM 895 C TYR A 59 -5.209 0.129 0.478 1.00 0.00 C ATOM 896 O TYR A 59 -5.877 0.233 -0.533 1.00 0.00 O ATOM 897 CB TYR A 59 -2.837 0.358 -0.328 1.00 0.00 C ATOM 898 CG TYR A 59 -1.771 1.422 -0.660 1.00 0.00 C ATOM 899 CD1 TYR A 59 -2.133 2.631 -1.216 1.00 0.00 C ATOM 900 CD2 TYR A 59 -0.434 1.197 -0.413 1.00 0.00 C ATOM 901 CE1 TYR A 59 -1.181 3.576 -1.508 1.00 0.00 C ATOM 902 CE2 TYR A 59 0.517 2.146 -0.708 1.00 0.00 C ATOM 903 CZ TYR A 59 0.135 3.351 -1.260 1.00 0.00 C ATOM 904 OH TYR A 59 0.996 4.378 -1.570 1.00 0.00 O ATOM 0 H TYR A 59 -2.540 0.339 2.211 1.00 0.00 H new ATOM 0 HA TYR A 59 -4.107 1.968 0.385 1.00 0.00 H new ATOM 0 HB2 TYR A 59 -2.360 -0.512 0.125 1.00 0.00 H new ATOM 0 HB3 TYR A 59 -3.315 0.017 -1.246 1.00 0.00 H new ATOM 0 HD1 TYR A 59 -3.173 2.836 -1.423 1.00 0.00 H new ATOM 0 HD2 TYR A 59 -0.127 0.257 0.021 1.00 0.00 H new ATOM 0 HE1 TYR A 59 -1.485 4.517 -1.943 1.00 0.00 H new ATOM 0 HE2 TYR A 59 1.560 1.948 -0.508 1.00 0.00 H new ATOM 0 HH TYR A 59 1.921 4.064 -1.492 1.00 0.00 H new ATOM 914 N CYS A 60 -5.541 -0.661 1.462 1.00 0.00 N ATOM 915 CA CYS A 60 -6.789 -1.463 1.407 1.00 0.00 C ATOM 916 C CYS A 60 -8.039 -0.624 1.045 1.00 0.00 C ATOM 917 O CYS A 60 -8.230 0.468 1.542 1.00 0.00 O ATOM 918 CB CYS A 60 -6.931 -2.121 2.766 1.00 0.00 C ATOM 919 SG CYS A 60 -8.002 -3.567 2.763 1.00 0.00 S ATOM 0 H CYS A 60 -4.991 -0.784 2.312 1.00 0.00 H new ATOM 0 HA CYS A 60 -6.720 -2.203 0.609 1.00 0.00 H new ATOM 0 HB2 CYS A 60 -5.943 -2.412 3.123 1.00 0.00 H new ATOM 0 HB3 CYS A 60 -7.324 -1.391 3.474 1.00 0.00 H new ATOM 924 N ALA A 61 -8.875 -1.173 0.199 1.00 0.00 N ATOM 925 CA ALA A 61 -10.133 -0.483 -0.266 1.00 0.00 C ATOM 926 C ALA A 61 -11.017 0.145 0.807 1.00 0.00 C ATOM 927 O ALA A 61 -11.743 1.080 0.532 1.00 0.00 O ATOM 928 CB ALA A 61 -11.009 -1.472 -1.060 1.00 0.00 C ATOM 0 H ALA A 61 -8.738 -2.100 -0.204 1.00 0.00 H new ATOM 0 HA ALA A 61 -9.755 0.346 -0.865 1.00 0.00 H new ATOM 0 HB1 ALA A 61 -11.916 -0.968 -1.393 1.00 0.00 H new ATOM 0 HB2 ALA A 61 -10.456 -1.834 -1.927 1.00 0.00 H new ATOM 0 HB3 ALA A 61 -11.276 -2.315 -0.422 1.00 0.00 H new