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= -0.474 USER MOD Single : A 16 THR OG1 : rot 87:sc= -1.73! USER MOD Single : A 18 GLN : amide:sc= -0.166 X(o=-0.17,f=-0.18) USER MOD Single : A 27 TYR OH : rot 180:sc= 0 USER MOD Single : A 50 SER OG : rot 180:sc= 0.467 USER MOD Single : A 58 THR OG1 : rot 180:sc= 0 USER MOD Single : A 59 TYR OH : rot -151:sc= 1.2 USER MOD ----------------------------------------------------------------- ATOM 83 N GLU A 6 11.077 -7.928 1.597 1.00 0.00 N ATOM 84 CA GLU A 6 10.925 -7.888 0.128 1.00 0.00 C ATOM 85 C GLU A 6 10.178 -6.613 -0.274 1.00 0.00 C ATOM 86 O GLU A 6 9.240 -6.200 0.376 1.00 0.00 O ATOM 87 CB GLU A 6 10.141 -9.151 -0.325 1.00 0.00 C ATOM 88 CG GLU A 6 8.808 -9.350 0.486 1.00 0.00 C ATOM 89 CD GLU A 6 8.982 -10.198 1.759 1.00 0.00 C ATOM 90 OE1 GLU A 6 8.829 -11.393 1.598 1.00 0.00 O ATOM 91 OE2 GLU A 6 9.248 -9.630 2.809 1.00 0.00 O ATOM 0 HA GLU A 6 11.902 -7.880 -0.356 1.00 0.00 H new ATOM 0 HB2 GLU A 6 9.909 -9.070 -1.387 1.00 0.00 H new ATOM 0 HB3 GLU A 6 10.773 -10.031 -0.203 1.00 0.00 H new ATOM 0 HG2 GLU A 6 8.411 -8.373 0.762 1.00 0.00 H new ATOM 0 HG3 GLU A 6 8.068 -9.825 -0.158 1.00 0.00 H new ATOM 98 N THR A 7 10.631 -6.020 -1.339 1.00 0.00 N ATOM 99 CA THR A 7 9.991 -4.765 -1.854 1.00 0.00 C ATOM 100 C THR A 7 8.945 -5.188 -2.887 1.00 0.00 C ATOM 101 O THR A 7 7.889 -4.607 -3.062 1.00 0.00 O ATOM 102 CB THR A 7 11.039 -3.902 -2.550 1.00 0.00 C ATOM 103 OG1 THR A 7 11.447 -4.720 -3.646 1.00 0.00 O ATOM 104 CG2 THR A 7 12.309 -3.758 -1.713 1.00 0.00 C ATOM 0 H THR A 7 11.426 -6.349 -1.886 1.00 0.00 H new ATOM 0 HA THR A 7 9.545 -4.197 -1.037 1.00 0.00 H new ATOM 0 HB THR A 7 10.633 -2.915 -2.773 1.00 0.00 H new ATOM 0 HG1 THR A 7 12.130 -4.250 -4.169 1.00 0.00 H new ATOM 0 HG21 THR A 7 13.028 -3.136 -2.246 1.00 0.00 H new ATOM 0 HG22 THR A 7 12.065 -3.293 -0.758 1.00 0.00 H new ATOM 0 HG23 THR A 7 12.742 -4.743 -1.536 1.00 0.00 H new ATOM 112 N LEU A 8 9.341 -6.243 -3.556 1.00 0.00 N ATOM 113 CA LEU A 8 8.522 -6.858 -4.628 1.00 0.00 C ATOM 114 C LEU A 8 8.396 -5.730 -5.667 1.00 0.00 C ATOM 115 O LEU A 8 9.156 -4.774 -5.652 1.00 0.00 O ATOM 116 CB LEU A 8 7.090 -7.234 -4.138 1.00 0.00 C ATOM 117 CG LEU A 8 7.027 -8.105 -2.850 1.00 0.00 C ATOM 118 CD1 LEU A 8 6.866 -7.282 -1.543 1.00 0.00 C ATOM 119 CD2 LEU A 8 5.789 -8.959 -2.962 1.00 0.00 C ATOM 0 H LEU A 8 10.231 -6.714 -3.391 1.00 0.00 H new ATOM 0 HA LEU A 8 8.976 -7.778 -4.995 1.00 0.00 H new ATOM 0 HB2 LEU A 8 6.533 -6.314 -3.960 1.00 0.00 H new ATOM 0 HB3 LEU A 8 6.579 -7.766 -4.940 1.00 0.00 H new ATOM 0 HG LEU A 8 7.963 -8.659 -2.786 1.00 0.00 H new ATOM 0 HD11 LEU A 8 6.830 -7.959 -0.689 1.00 0.00 H new ATOM 0 HD12 LEU A 8 7.712 -6.604 -1.433 1.00 0.00 H new ATOM 0 HD13 LEU A 8 5.942 -6.705 -1.588 1.00 0.00 H new ATOM 0 HD21 LEU A 8 5.701 -9.590 -2.078 1.00 0.00 H new ATOM 0 HD22 LEU A 8 4.911 -8.318 -3.039 1.00 0.00 H new ATOM 0 HD23 LEU A 8 5.859 -9.587 -3.850 1.00 0.00 H new ATOM 131 N CYS A 9 7.449 -5.883 -6.551 1.00 0.00 N ATOM 132 CA CYS A 9 7.193 -4.856 -7.605 1.00 0.00 C ATOM 133 C CYS A 9 5.883 -5.150 -8.326 1.00 0.00 C ATOM 134 O CYS A 9 5.510 -6.288 -8.525 1.00 0.00 O ATOM 135 CB CYS A 9 8.276 -4.809 -8.684 1.00 0.00 C ATOM 136 SG CYS A 9 7.905 -3.580 -9.963 1.00 0.00 S ATOM 0 H CYS A 9 6.829 -6.692 -6.589 1.00 0.00 H new ATOM 0 HA CYS A 9 7.171 -3.904 -7.075 1.00 0.00 H new ATOM 0 HB2 CYS A 9 9.236 -4.576 -8.224 1.00 0.00 H new ATOM 0 HB3 CYS A 9 8.373 -5.793 -9.143 1.00 0.00 H new ATOM 141 N GLY A 10 5.230 -4.085 -8.694 1.00 0.00 N ATOM 142 CA GLY A 10 3.916 -4.087 -9.417 1.00 0.00 C ATOM 143 C GLY A 10 3.089 -5.372 -9.409 1.00 0.00 C ATOM 144 O GLY A 10 2.481 -5.715 -8.413 1.00 0.00 O ATOM 0 H GLY A 10 5.578 -3.144 -8.510 1.00 0.00 H new ATOM 0 HA2 GLY A 10 3.301 -3.293 -8.993 1.00 0.00 H new ATOM 0 HA3 GLY A 10 4.108 -3.821 -10.457 1.00 0.00 H new ATOM 148 N GLY A 11 3.110 -6.043 -10.531 1.00 0.00 N ATOM 149 CA GLY A 11 2.355 -7.328 -10.736 1.00 0.00 C ATOM 150 C GLY A 11 2.579 -8.391 -9.673 1.00 0.00 C ATOM 151 O GLY A 11 1.792 -9.307 -9.550 1.00 0.00 O ATOM 0 H GLY A 11 3.640 -5.744 -11.350 1.00 0.00 H new ATOM 0 HA2 GLY A 11 1.290 -7.101 -10.780 1.00 0.00 H new ATOM 0 HA3 GLY A 11 2.633 -7.743 -11.705 1.00 0.00 H new ATOM 155 N GLU A 12 3.645 -8.239 -8.948 1.00 0.00 N ATOM 156 CA GLU A 12 3.990 -9.196 -7.868 1.00 0.00 C ATOM 157 C GLU A 12 3.554 -8.511 -6.577 1.00 0.00 C ATOM 158 O GLU A 12 2.806 -9.051 -5.789 1.00 0.00 O ATOM 159 CB GLU A 12 5.491 -9.415 -7.923 1.00 0.00 C ATOM 160 CG GLU A 12 5.969 -10.227 -6.716 1.00 0.00 C ATOM 161 CD GLU A 12 7.494 -10.143 -6.686 1.00 0.00 C ATOM 162 OE1 GLU A 12 7.966 -9.016 -6.628 1.00 0.00 O ATOM 163 OE2 GLU A 12 8.089 -11.202 -6.728 1.00 0.00 O ATOM 0 H GLU A 12 4.308 -7.472 -9.062 1.00 0.00 H new ATOM 0 HA GLU A 12 3.508 -10.170 -7.952 1.00 0.00 H new ATOM 0 HB2 GLU A 12 5.753 -9.936 -8.844 1.00 0.00 H new ATOM 0 HB3 GLU A 12 6.002 -8.453 -7.945 1.00 0.00 H new ATOM 0 HG2 GLU A 12 5.544 -9.831 -5.794 1.00 0.00 H new ATOM 0 HG3 GLU A 12 5.643 -11.264 -6.797 1.00 0.00 H new ATOM 170 N LEU A 13 4.052 -7.314 -6.420 1.00 0.00 N ATOM 171 CA LEU A 13 3.756 -6.471 -5.231 1.00 0.00 C ATOM 172 C LEU A 13 2.259 -6.538 -4.888 1.00 0.00 C ATOM 173 O LEU A 13 1.910 -6.571 -3.725 1.00 0.00 O ATOM 174 CB LEU A 13 4.245 -5.023 -5.568 1.00 0.00 C ATOM 175 CG LEU A 13 3.653 -3.979 -4.611 1.00 0.00 C ATOM 176 CD1 LEU A 13 4.162 -4.248 -3.185 1.00 0.00 C ATOM 177 CD2 LEU A 13 4.026 -2.577 -5.112 1.00 0.00 C ATOM 0 H LEU A 13 4.676 -6.872 -7.095 1.00 0.00 H new ATOM 0 HA LEU A 13 4.276 -6.825 -4.341 1.00 0.00 H new ATOM 0 HB2 LEU A 13 5.333 -4.987 -5.516 1.00 0.00 H new ATOM 0 HB3 LEU A 13 3.966 -4.775 -6.592 1.00 0.00 H new ATOM 0 HG LEU A 13 2.565 -4.045 -4.585 1.00 0.00 H new ATOM 0 HD11 LEU A 13 3.743 -3.508 -2.503 1.00 0.00 H new ATOM 0 HD12 LEU A 13 3.855 -5.245 -2.871 1.00 0.00 H new ATOM 0 HD13 LEU A 13 5.250 -4.182 -3.168 1.00 0.00 H new ATOM 0 HD21 LEU A 13 3.610 -1.827 -4.439 1.00 0.00 H new ATOM 0 HD22 LEU A 13 5.111 -2.477 -5.140 1.00 0.00 H new ATOM 0 HD23 LEU A 13 3.622 -2.429 -6.114 1.00 0.00 H new ATOM 189 N VAL A 14 1.435 -6.561 -5.901 1.00 0.00 N ATOM 190 CA VAL A 14 -0.050 -6.632 -5.675 1.00 0.00 C ATOM 191 C VAL A 14 -0.440 -7.772 -4.697 1.00 0.00 C ATOM 192 O VAL A 14 -1.372 -7.638 -3.920 1.00 0.00 O ATOM 193 CB VAL A 14 -0.720 -6.825 -7.068 1.00 0.00 C ATOM 194 CG1 VAL A 14 -0.222 -8.131 -7.717 1.00 0.00 C ATOM 195 CG2 VAL A 14 -2.252 -6.896 -6.915 1.00 0.00 C ATOM 0 H VAL A 14 1.721 -6.534 -6.880 1.00 0.00 H new ATOM 0 HA VAL A 14 -0.397 -5.712 -5.205 1.00 0.00 H new ATOM 0 HB VAL A 14 -0.455 -5.977 -7.699 1.00 0.00 H new ATOM 0 HG11 VAL A 14 -0.696 -8.257 -8.690 1.00 0.00 H new ATOM 0 HG12 VAL A 14 0.860 -8.085 -7.843 1.00 0.00 H new ATOM 0 HG13 VAL A 14 -0.477 -8.976 -7.077 1.00 0.00 H new ATOM 0 HG21 VAL A 14 -2.710 -7.031 -7.895 1.00 0.00 H new ATOM 0 HG22 VAL A 14 -2.515 -7.737 -6.273 1.00 0.00 H new ATOM 0 HG23 VAL A 14 -2.616 -5.971 -6.469 1.00 0.00 H new ATOM 205 N ASP A 15 0.288 -8.861 -4.763 1.00 0.00 N ATOM 206 CA ASP A 15 -0.012 -10.013 -3.858 1.00 0.00 C ATOM 207 C ASP A 15 0.172 -9.518 -2.430 1.00 0.00 C ATOM 208 O ASP A 15 -0.562 -9.899 -1.543 1.00 0.00 O ATOM 209 CB ASP A 15 0.953 -11.188 -4.099 1.00 0.00 C ATOM 210 CG ASP A 15 0.508 -12.315 -3.149 1.00 0.00 C ATOM 211 OD1 ASP A 15 -0.473 -12.963 -3.489 1.00 0.00 O ATOM 212 OD2 ASP A 15 1.170 -12.456 -2.135 1.00 0.00 O ATOM 0 H ASP A 15 1.072 -9.001 -5.400 1.00 0.00 H new ATOM 0 HA ASP A 15 -1.025 -10.368 -4.046 1.00 0.00 H new ATOM 0 HB2 ASP A 15 0.914 -11.517 -5.137 1.00 0.00 H new ATOM 0 HB3 ASP A 15 1.983 -10.893 -3.897 1.00 0.00 H new ATOM 217 N THR A 16 1.155 -8.666 -2.260 1.00 0.00 N ATOM 218 CA THR A 16 1.456 -8.088 -0.914 1.00 0.00 C ATOM 219 C THR A 16 0.116 -7.617 -0.380 1.00 0.00 C ATOM 220 O THR A 16 -0.409 -8.176 0.561 1.00 0.00 O ATOM 221 CB THR A 16 2.406 -6.877 -1.024 1.00 0.00 C ATOM 222 OG1 THR A 16 3.503 -7.411 -1.732 1.00 0.00 O ATOM 223 CG2 THR A 16 3.046 -6.455 0.298 1.00 0.00 C ATOM 0 H THR A 16 1.769 -8.343 -3.008 1.00 0.00 H new ATOM 0 HA THR A 16 1.942 -8.823 -0.272 1.00 0.00 H new ATOM 0 HB THR A 16 1.854 -6.033 -1.437 1.00 0.00 H new ATOM 0 HG1 THR A 16 3.335 -7.344 -2.695 1.00 0.00 H new ATOM 0 HG21 THR A 16 3.698 -5.598 0.129 1.00 0.00 H new ATOM 0 HG22 THR A 16 2.266 -6.183 1.009 1.00 0.00 H new ATOM 0 HG23 THR A 16 3.631 -7.282 0.699 1.00 0.00 H new ATOM 231 N LEU A 17 -0.420 -6.605 -1.015 1.00 0.00 N ATOM 232 CA LEU A 17 -1.723 -6.077 -0.564 1.00 0.00 C ATOM 233 C LEU A 17 -2.670 -7.267 -0.410 1.00 0.00 C ATOM 234 O LEU A 17 -3.225 -7.446 0.648 1.00 0.00 O ATOM 235 CB LEU A 17 -2.270 -5.154 -1.587 1.00 0.00 C ATOM 236 CG LEU A 17 -1.325 -3.982 -1.937 1.00 0.00 C ATOM 237 CD1 LEU A 17 -1.890 -3.237 -3.119 1.00 0.00 C ATOM 238 CD2 LEU A 17 -1.381 -2.935 -0.845 1.00 0.00 C ATOM 0 H LEU A 17 -0.008 -6.131 -1.819 1.00 0.00 H new ATOM 0 HA LEU A 17 -1.612 -5.537 0.376 1.00 0.00 H new ATOM 0 HB2 LEU A 17 -2.486 -5.718 -2.494 1.00 0.00 H new ATOM 0 HB3 LEU A 17 -3.218 -4.751 -1.230 1.00 0.00 H new ATOM 0 HG LEU A 17 -0.330 -4.398 -2.096 1.00 0.00 H new ATOM 0 HD11 LEU A 17 -1.231 -2.407 -3.375 1.00 0.00 H new ATOM 0 HD12 LEU A 17 -1.970 -3.913 -3.970 1.00 0.00 H new ATOM 0 HD13 LEU A 17 -2.878 -2.851 -2.868 1.00 0.00 H new ATOM 0 HD21 LEU A 17 -0.713 -2.111 -1.096 1.00 0.00 H new ATOM 0 HD22 LEU A 17 -2.400 -2.560 -0.752 1.00 0.00 H new ATOM 0 HD23 LEU A 17 -1.070 -3.379 0.101 1.00 0.00 H new ATOM 250 N GLN A 18 -2.826 -8.064 -1.435 1.00 0.00 N ATOM 251 CA GLN A 18 -3.757 -9.230 -1.313 1.00 0.00 C ATOM 252 C GLN A 18 -3.652 -9.909 0.070 1.00 0.00 C ATOM 253 O GLN A 18 -4.654 -10.335 0.612 1.00 0.00 O ATOM 254 CB GLN A 18 -3.430 -10.261 -2.414 1.00 0.00 C ATOM 255 CG GLN A 18 -4.685 -11.110 -2.702 1.00 0.00 C ATOM 256 CD GLN A 18 -5.699 -10.241 -3.450 1.00 0.00 C ATOM 257 OE1 GLN A 18 -6.728 -9.849 -2.943 1.00 0.00 O ATOM 258 NE2 GLN A 18 -5.443 -9.911 -4.680 1.00 0.00 N ATOM 0 H GLN A 18 -2.360 -7.963 -2.336 1.00 0.00 H new ATOM 0 HA GLN A 18 -4.775 -8.859 -1.427 1.00 0.00 H new ATOM 0 HB2 GLN A 18 -3.105 -9.752 -3.321 1.00 0.00 H new ATOM 0 HB3 GLN A 18 -2.608 -10.902 -2.096 1.00 0.00 H new ATOM 0 HG2 GLN A 18 -4.422 -11.984 -3.298 1.00 0.00 H new ATOM 0 HG3 GLN A 18 -5.116 -11.478 -1.770 1.00 0.00 H new ATOM 0 HE21 GLN A 18 -4.583 -10.230 -5.125 1.00 0.00 H new ATOM 0 HE22 GLN A 18 -6.102 -9.332 -5.201 1.00 0.00 H new ATOM 267 N PHE A 19 -2.458 -9.990 0.605 1.00 0.00 N ATOM 268 CA PHE A 19 -2.327 -10.637 1.948 1.00 0.00 C ATOM 269 C PHE A 19 -2.493 -9.583 3.053 1.00 0.00 C ATOM 270 O PHE A 19 -3.119 -9.884 4.054 1.00 0.00 O ATOM 271 CB PHE A 19 -0.914 -11.342 2.112 1.00 0.00 C ATOM 272 CG PHE A 19 0.189 -10.415 2.680 1.00 0.00 C ATOM 273 CD1 PHE A 19 0.136 -9.949 3.988 1.00 0.00 C ATOM 274 CD2 PHE A 19 1.238 -10.017 1.889 1.00 0.00 C ATOM 275 CE1 PHE A 19 1.104 -9.106 4.489 1.00 0.00 C ATOM 276 CE2 PHE A 19 2.206 -9.175 2.388 1.00 0.00 C ATOM 277 CZ PHE A 19 2.146 -8.720 3.680 1.00 0.00 C ATOM 0 H PHE A 19 -1.593 -9.648 0.186 1.00 0.00 H new ATOM 0 HA PHE A 19 -3.107 -11.394 2.032 1.00 0.00 H new ATOM 0 HB2 PHE A 19 -1.024 -12.205 2.769 1.00 0.00 H new ATOM 0 HB3 PHE A 19 -0.593 -11.720 1.141 1.00 0.00 H new ATOM 0 HD1 PHE A 19 -0.681 -10.254 4.625 1.00 0.00 H new ATOM 0 HD2 PHE A 19 1.304 -10.367 0.869 1.00 0.00 H new ATOM 0 HE1 PHE A 19 1.045 -8.752 5.508 1.00 0.00 H new ATOM 0 HE2 PHE A 19 3.024 -8.869 1.753 1.00 0.00 H new ATOM 0 HZ PHE A 19 2.913 -8.062 4.060 1.00 0.00 H new ATOM 287 N VAL A 20 -1.949 -8.395 2.879 1.00 0.00 N ATOM 288 CA VAL A 20 -2.098 -7.386 3.936 1.00 0.00 C ATOM 289 C VAL A 20 -3.341 -6.537 3.735 1.00 0.00 C ATOM 290 O VAL A 20 -4.081 -6.416 4.686 1.00 0.00 O ATOM 291 CB VAL A 20 -0.771 -6.555 3.967 1.00 0.00 C ATOM 292 CG1 VAL A 20 0.007 -6.499 2.677 1.00 0.00 C ATOM 293 CG2 VAL A 20 -1.041 -5.146 4.339 1.00 0.00 C ATOM 0 H VAL A 20 -1.420 -8.102 2.058 1.00 0.00 H new ATOM 0 HA VAL A 20 -2.250 -7.856 4.908 1.00 0.00 H new ATOM 0 HB VAL A 20 -0.168 -7.092 4.700 1.00 0.00 H new ATOM 0 HG11 VAL A 20 0.904 -5.897 2.819 1.00 0.00 H new ATOM 0 HG12 VAL A 20 0.291 -7.508 2.379 1.00 0.00 H new ATOM 0 HG13 VAL A 20 -0.611 -6.051 1.899 1.00 0.00 H new ATOM 0 HG21 VAL A 20 -0.105 -4.588 4.354 1.00 0.00 H new ATOM 0 HG22 VAL A 20 -1.717 -4.700 3.610 1.00 0.00 H new ATOM 0 HG23 VAL A 20 -1.500 -5.112 5.327 1.00 0.00 H new ATOM 303 N CYS A 21 -3.539 -5.981 2.557 1.00 0.00 N ATOM 304 CA CYS A 21 -4.743 -5.135 2.272 1.00 0.00 C ATOM 305 C CYS A 21 -5.910 -5.788 2.999 1.00 0.00 C ATOM 306 O CYS A 21 -6.547 -5.233 3.877 1.00 0.00 O ATOM 307 CB CYS A 21 -5.080 -5.101 0.789 1.00 0.00 C ATOM 308 SG CYS A 21 -6.812 -5.376 0.357 1.00 0.00 S ATOM 0 H CYS A 21 -2.901 -6.082 1.767 1.00 0.00 H new ATOM 0 HA CYS A 21 -4.548 -4.112 2.595 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -4.778 -4.132 0.391 1.00 0.00 H new ATOM 0 HB3 CYS A 21 -4.477 -5.855 0.283 1.00 0.00 H new ATOM 313 N GLY A 22 -6.102 -7.001 2.543 1.00 0.00 N ATOM 314 CA GLY A 22 -7.176 -7.873 3.078 1.00 0.00 C ATOM 315 C GLY A 22 -8.398 -8.011 2.165 1.00 0.00 C ATOM 316 O GLY A 22 -8.321 -8.055 0.951 1.00 0.00 O ATOM 0 H GLY A 22 -5.542 -7.427 1.805 1.00 0.00 H new ATOM 0 HA2 GLY A 22 -6.763 -8.865 3.263 1.00 0.00 H new ATOM 0 HA3 GLY A 22 -7.501 -7.478 4.041 1.00 0.00 H new ATOM 320 N ASP A 23 -9.503 -8.062 2.846 1.00 0.00 N ATOM 321 CA ASP A 23 -10.885 -8.204 2.300 1.00 0.00 C ATOM 322 C ASP A 23 -11.333 -6.966 1.521 1.00 0.00 C ATOM 323 O ASP A 23 -12.427 -6.488 1.752 1.00 0.00 O ATOM 324 CB ASP A 23 -11.825 -8.457 3.520 1.00 0.00 C ATOM 325 CG ASP A 23 -11.810 -7.236 4.476 1.00 0.00 C ATOM 326 OD1 ASP A 23 -10.720 -6.791 4.806 1.00 0.00 O ATOM 327 OD2 ASP A 23 -12.873 -6.775 4.859 1.00 0.00 O ATOM 0 H ASP A 23 -9.500 -8.005 3.864 1.00 0.00 H new ATOM 0 HA ASP A 23 -10.919 -9.030 1.590 1.00 0.00 H new ATOM 0 HB2 ASP A 23 -12.841 -8.642 3.172 1.00 0.00 H new ATOM 0 HB3 ASP A 23 -11.504 -9.350 4.056 1.00 0.00 H new ATOM 332 N ARG A 24 -10.555 -6.438 0.611 1.00 0.00 N ATOM 333 CA ARG A 24 -11.078 -5.222 -0.085 1.00 0.00 C ATOM 334 C ARG A 24 -10.456 -5.165 -1.439 1.00 0.00 C ATOM 335 O ARG A 24 -11.102 -4.895 -2.432 1.00 0.00 O ATOM 336 CB ARG A 24 -10.682 -3.924 0.668 1.00 0.00 C ATOM 337 CG ARG A 24 -10.836 -4.079 2.193 1.00 0.00 C ATOM 338 CD ARG A 24 -10.095 -2.958 2.979 1.00 0.00 C ATOM 339 NE ARG A 24 -10.927 -2.404 4.100 1.00 0.00 N ATOM 340 CZ ARG A 24 -11.842 -3.093 4.706 1.00 0.00 C ATOM 341 NH1 ARG A 24 -11.721 -4.376 4.893 1.00 0.00 N ATOM 342 NH2 ARG A 24 -12.853 -2.386 5.084 1.00 0.00 N ATOM 0 H ARG A 24 -9.633 -6.771 0.330 1.00 0.00 H new ATOM 0 HA ARG A 24 -12.165 -5.287 -0.130 1.00 0.00 H new ATOM 0 HB2 ARG A 24 -9.650 -3.667 0.431 1.00 0.00 H new ATOM 0 HB3 ARG A 24 -11.304 -3.099 0.322 1.00 0.00 H new ATOM 0 HG2 ARG A 24 -11.895 -4.063 2.452 1.00 0.00 H new ATOM 0 HG3 ARG A 24 -10.448 -5.051 2.498 1.00 0.00 H new ATOM 0 HD2 ARG A 24 -9.163 -3.355 3.382 1.00 0.00 H new ATOM 0 HD3 ARG A 24 -9.828 -2.153 2.295 1.00 0.00 H new ATOM 0 HE ARG A 24 -10.764 -1.442 4.398 1.00 0.00 H new ATOM 0 HH11 ARG A 24 -10.890 -4.864 4.559 1.00 0.00 H new ATOM 0 HH12 ARG A 24 -12.457 -4.893 5.373 1.00 0.00 H new ATOM 0 HH21 ARG A 24 -12.874 -1.384 4.895 1.00 0.00 H new ATOM 0 HH22 ARG A 24 -13.632 -2.829 5.571 1.00 0.00 H new ATOM 356 N GLY A 25 -9.183 -5.423 -1.428 1.00 0.00 N ATOM 357 CA GLY A 25 -8.455 -5.382 -2.714 1.00 0.00 C ATOM 358 C GLY A 25 -7.722 -4.076 -2.568 1.00 0.00 C ATOM 359 O GLY A 25 -7.344 -3.757 -1.471 1.00 0.00 O ATOM 0 H GLY A 25 -8.628 -5.655 -0.604 1.00 0.00 H new ATOM 0 HA2 GLY A 25 -7.777 -6.227 -2.835 1.00 0.00 H new ATOM 0 HA3 GLY A 25 -9.127 -5.387 -3.572 1.00 0.00 H new ATOM 363 N PHE A 26 -7.493 -3.295 -3.570 1.00 0.00 N ATOM 364 CA PHE A 26 -6.735 -2.007 -3.302 1.00 0.00 C ATOM 365 C PHE A 26 -6.849 -1.081 -4.449 1.00 0.00 C ATOM 366 O PHE A 26 -7.347 -1.463 -5.488 1.00 0.00 O ATOM 367 CB PHE A 26 -5.235 -2.290 -3.044 1.00 0.00 C ATOM 368 CG PHE A 26 -5.001 -3.654 -3.623 1.00 0.00 C ATOM 369 CD1 PHE A 26 -4.847 -3.828 -4.964 1.00 0.00 C ATOM 370 CD2 PHE A 26 -5.002 -4.722 -2.776 1.00 0.00 C ATOM 371 CE1 PHE A 26 -4.696 -5.087 -5.452 1.00 0.00 C ATOM 372 CE2 PHE A 26 -4.851 -5.981 -3.244 1.00 0.00 C ATOM 373 CZ PHE A 26 -4.694 -6.184 -4.602 1.00 0.00 C ATOM 0 H PHE A 26 -7.775 -3.461 -4.536 1.00 0.00 H new ATOM 0 HA PHE A 26 -7.177 -1.551 -2.417 1.00 0.00 H new ATOM 0 HB2 PHE A 26 -4.603 -1.542 -3.523 1.00 0.00 H new ATOM 0 HB3 PHE A 26 -5.005 -2.267 -1.979 1.00 0.00 H new ATOM 0 HD1 PHE A 26 -4.845 -2.978 -5.630 1.00 0.00 H new ATOM 0 HD2 PHE A 26 -5.125 -4.560 -1.715 1.00 0.00 H new ATOM 0 HE1 PHE A 26 -4.576 -5.236 -6.515 1.00 0.00 H new ATOM 0 HE2 PHE A 26 -4.853 -6.820 -2.564 1.00 0.00 H new ATOM 0 HZ PHE A 26 -4.572 -7.182 -4.996 1.00 0.00 H new ATOM 383 N TYR A 27 -6.377 0.107 -4.215 1.00 0.00 N ATOM 384 CA TYR A 27 -6.451 1.113 -5.301 1.00 0.00 C ATOM 385 C TYR A 27 -5.199 1.341 -6.162 1.00 0.00 C ATOM 386 O TYR A 27 -5.350 1.922 -7.221 1.00 0.00 O ATOM 387 CB TYR A 27 -6.875 2.475 -4.683 1.00 0.00 C ATOM 388 CG TYR A 27 -8.254 2.479 -3.963 1.00 0.00 C ATOM 389 CD1 TYR A 27 -9.359 1.809 -4.462 1.00 0.00 C ATOM 390 CD2 TYR A 27 -8.411 3.192 -2.780 1.00 0.00 C ATOM 391 CE1 TYR A 27 -10.575 1.853 -3.799 1.00 0.00 C ATOM 392 CE2 TYR A 27 -9.628 3.235 -2.122 1.00 0.00 C ATOM 393 CZ TYR A 27 -10.719 2.567 -2.628 1.00 0.00 C ATOM 394 OH TYR A 27 -11.938 2.616 -1.982 1.00 0.00 O ATOM 0 H TYR A 27 -5.953 0.419 -3.341 1.00 0.00 H new ATOM 0 HA TYR A 27 -7.175 0.690 -5.998 1.00 0.00 H new ATOM 0 HB2 TYR A 27 -6.111 2.785 -3.970 1.00 0.00 H new ATOM 0 HB3 TYR A 27 -6.895 3.224 -5.475 1.00 0.00 H new ATOM 0 HD1 TYR A 27 -9.272 1.245 -5.379 1.00 0.00 H new ATOM 0 HD2 TYR A 27 -7.567 3.723 -2.366 1.00 0.00 H new ATOM 0 HE1 TYR A 27 -11.422 1.320 -4.205 1.00 0.00 H new ATOM 0 HE2 TYR A 27 -9.722 3.797 -1.205 1.00 0.00 H new ATOM 0 HH TYR A 27 -11.858 3.163 -1.173 1.00 0.00 H new ATOM 635 N ILE A 42 1.292 3.104 -4.058 1.00 0.00 N ATOM 636 CA ILE A 42 1.799 1.791 -4.515 1.00 0.00 C ATOM 637 C ILE A 42 2.915 1.897 -5.576 1.00 0.00 C ATOM 638 O ILE A 42 3.152 2.941 -6.152 1.00 0.00 O ATOM 639 CB ILE A 42 0.515 1.064 -4.998 1.00 0.00 C ATOM 640 CG1 ILE A 42 -0.483 0.803 -3.821 1.00 0.00 C ATOM 641 CG2 ILE A 42 0.820 -0.239 -5.681 1.00 0.00 C ATOM 642 CD1 ILE A 42 0.153 -0.118 -2.770 1.00 0.00 C ATOM 0 HA ILE A 42 2.308 1.235 -3.728 1.00 0.00 H new ATOM 0 HB ILE A 42 0.050 1.735 -5.720 1.00 0.00 H new ATOM 0 HG12 ILE A 42 -0.766 1.749 -3.360 1.00 0.00 H new ATOM 0 HG13 ILE A 42 -1.397 0.350 -4.205 1.00 0.00 H new ATOM 0 HG21 ILE A 42 -0.110 -0.709 -6.000 1.00 0.00 H new ATOM 0 HG22 ILE A 42 1.451 -0.055 -6.551 1.00 0.00 H new ATOM 0 HG23 ILE A 42 1.341 -0.900 -4.988 1.00 0.00 H new ATOM 0 HD11 ILE A 42 -0.555 -0.288 -1.959 1.00 0.00 H new ATOM 0 HD12 ILE A 42 0.413 -1.071 -3.231 1.00 0.00 H new ATOM 0 HD13 ILE A 42 1.053 0.351 -2.373 1.00 0.00 H new ATOM 654 N VAL A 43 3.543 0.763 -5.775 1.00 0.00 N ATOM 655 CA VAL A 43 4.673 0.527 -6.723 1.00 0.00 C ATOM 656 C VAL A 43 5.839 1.494 -6.554 1.00 0.00 C ATOM 657 O VAL A 43 6.920 1.019 -6.288 1.00 0.00 O ATOM 658 CB VAL A 43 4.200 0.572 -8.221 1.00 0.00 C ATOM 659 CG1 VAL A 43 3.478 -0.734 -8.568 1.00 0.00 C ATOM 660 CG2 VAL A 43 3.288 1.738 -8.603 1.00 0.00 C ATOM 0 H VAL A 43 3.287 -0.083 -5.266 1.00 0.00 H new ATOM 0 HA VAL A 43 5.029 -0.472 -6.470 1.00 0.00 H new ATOM 0 HB VAL A 43 5.118 0.714 -8.792 1.00 0.00 H new ATOM 0 HG11 VAL A 43 3.150 -0.703 -9.607 1.00 0.00 H new ATOM 0 HG12 VAL A 43 4.158 -1.574 -8.427 1.00 0.00 H new ATOM 0 HG13 VAL A 43 2.612 -0.855 -7.917 1.00 0.00 H new ATOM 0 HG21 VAL A 43 3.027 1.665 -9.659 1.00 0.00 H new ATOM 0 HG22 VAL A 43 2.380 1.702 -8.001 1.00 0.00 H new ATOM 0 HG23 VAL A 43 3.806 2.680 -8.422 1.00 0.00 H new ATOM 670 N GLU A 44 5.713 2.782 -6.678 1.00 0.00 N ATOM 671 CA GLU A 44 6.944 3.613 -6.482 1.00 0.00 C ATOM 672 C GLU A 44 7.477 3.328 -5.077 1.00 0.00 C ATOM 673 O GLU A 44 8.661 3.217 -4.840 1.00 0.00 O ATOM 674 CB GLU A 44 6.579 5.074 -6.656 1.00 0.00 C ATOM 675 CG GLU A 44 6.494 5.313 -8.180 1.00 0.00 C ATOM 676 CD GLU A 44 6.016 6.742 -8.525 1.00 0.00 C ATOM 677 OE1 GLU A 44 5.673 7.461 -7.595 1.00 0.00 O ATOM 678 OE2 GLU A 44 6.033 7.020 -9.715 1.00 0.00 O ATOM 0 H GLU A 44 4.853 3.286 -6.897 1.00 0.00 H new ATOM 0 HA GLU A 44 7.718 3.372 -7.211 1.00 0.00 H new ATOM 0 HB2 GLU A 44 5.629 5.299 -6.172 1.00 0.00 H new ATOM 0 HB3 GLU A 44 7.329 5.721 -6.201 1.00 0.00 H new ATOM 0 HG2 GLU A 44 7.473 5.142 -8.627 1.00 0.00 H new ATOM 0 HG3 GLU A 44 5.811 4.587 -8.622 1.00 0.00 H new ATOM 685 N GLU A 45 6.598 3.211 -4.138 1.00 0.00 N ATOM 686 CA GLU A 45 7.095 2.918 -2.763 1.00 0.00 C ATOM 687 C GLU A 45 7.600 1.459 -2.615 1.00 0.00 C ATOM 688 O GLU A 45 8.678 1.264 -2.100 1.00 0.00 O ATOM 689 CB GLU A 45 5.972 3.183 -1.840 1.00 0.00 C ATOM 690 CG GLU A 45 4.851 2.283 -2.226 1.00 0.00 C ATOM 691 CD GLU A 45 3.581 2.715 -1.526 1.00 0.00 C ATOM 692 OE1 GLU A 45 3.507 3.819 -1.013 1.00 0.00 O ATOM 693 OE2 GLU A 45 2.703 1.888 -1.542 1.00 0.00 O ATOM 0 H GLU A 45 5.588 3.300 -4.246 1.00 0.00 H new ATOM 0 HA GLU A 45 7.954 3.550 -2.537 1.00 0.00 H new ATOM 0 HB2 GLU A 45 6.273 3.000 -0.808 1.00 0.00 H new ATOM 0 HB3 GLU A 45 5.664 4.227 -1.901 1.00 0.00 H new ATOM 0 HG2 GLU A 45 4.708 2.308 -3.306 1.00 0.00 H new ATOM 0 HG3 GLU A 45 5.091 1.254 -1.960 1.00 0.00 H new ATOM 700 N CYS A 46 6.843 0.483 -3.053 1.00 0.00 N ATOM 701 CA CYS A 46 7.271 -0.923 -2.933 1.00 0.00 C ATOM 702 C CYS A 46 8.098 -1.346 -4.136 1.00 0.00 C ATOM 703 O CYS A 46 9.178 -1.860 -3.956 1.00 0.00 O ATOM 704 CB CYS A 46 5.973 -1.723 -2.752 1.00 0.00 C ATOM 705 SG CYS A 46 5.516 -2.336 -1.112 1.00 0.00 S ATOM 0 H CYS A 46 5.933 0.616 -3.494 1.00 0.00 H new ATOM 0 HA CYS A 46 7.935 -1.096 -2.086 1.00 0.00 H new ATOM 0 HB2 CYS A 46 5.153 -1.097 -3.105 1.00 0.00 H new ATOM 0 HB3 CYS A 46 6.026 -2.584 -3.418 1.00 0.00 H new ATOM 710 N CYS A 47 7.619 -1.128 -5.331 1.00 0.00 N ATOM 711 CA CYS A 47 8.452 -1.548 -6.496 1.00 0.00 C ATOM 712 C CYS A 47 9.735 -0.686 -6.423 1.00 0.00 C ATOM 713 O CYS A 47 10.809 -1.247 -6.473 1.00 0.00 O ATOM 714 CB CYS A 47 7.775 -1.281 -7.883 1.00 0.00 C ATOM 715 SG CYS A 47 8.735 -1.857 -9.313 1.00 0.00 S ATOM 0 H CYS A 47 6.722 -0.694 -5.548 1.00 0.00 H new ATOM 0 HA CYS A 47 8.624 -2.623 -6.434 1.00 0.00 H new ATOM 0 HB2 CYS A 47 6.800 -1.767 -7.897 1.00 0.00 H new ATOM 0 HB3 CYS A 47 7.599 -0.210 -7.987 1.00 0.00 H new ATOM 720 N PHE A 48 9.647 0.626 -6.316 1.00 0.00 N ATOM 721 CA PHE A 48 10.879 1.415 -6.246 1.00 0.00 C ATOM 722 C PHE A 48 11.480 1.613 -4.820 1.00 0.00 C ATOM 723 O PHE A 48 12.679 1.452 -4.699 1.00 0.00 O ATOM 724 CB PHE A 48 10.516 2.720 -6.922 1.00 0.00 C ATOM 725 CG PHE A 48 10.448 2.691 -8.448 1.00 0.00 C ATOM 726 CD1 PHE A 48 9.419 1.998 -9.050 1.00 0.00 C ATOM 727 CD2 PHE A 48 11.366 3.355 -9.237 1.00 0.00 C ATOM 728 CE1 PHE A 48 9.297 1.961 -10.417 1.00 0.00 C ATOM 729 CE2 PHE A 48 11.249 3.321 -10.611 1.00 0.00 C ATOM 730 CZ PHE A 48 10.214 2.623 -11.206 1.00 0.00 C ATOM 0 H PHE A 48 8.778 1.158 -6.276 1.00 0.00 H new ATOM 0 HA PHE A 48 11.695 0.887 -6.738 1.00 0.00 H new ATOM 0 HB2 PHE A 48 9.548 3.046 -6.542 1.00 0.00 H new ATOM 0 HB3 PHE A 48 11.245 3.474 -6.625 1.00 0.00 H new ATOM 0 HD1 PHE A 48 8.699 1.477 -8.437 1.00 0.00 H new ATOM 0 HD2 PHE A 48 12.177 3.902 -8.778 1.00 0.00 H new ATOM 0 HE1 PHE A 48 8.485 1.415 -10.873 1.00 0.00 H new ATOM 0 HE2 PHE A 48 11.969 3.842 -11.225 1.00 0.00 H new ATOM 0 HZ PHE A 48 10.124 2.597 -12.282 1.00 0.00 H new ATOM 740 N ARG A 49 10.742 1.961 -3.776 1.00 0.00 N ATOM 741 CA ARG A 49 11.448 2.129 -2.440 1.00 0.00 C ATOM 742 C ARG A 49 11.456 0.828 -1.582 1.00 0.00 C ATOM 743 O ARG A 49 11.603 -0.260 -2.102 1.00 0.00 O ATOM 744 CB ARG A 49 10.767 3.331 -1.668 1.00 0.00 C ATOM 745 CG ARG A 49 10.521 4.565 -2.602 1.00 0.00 C ATOM 746 CD ARG A 49 11.753 4.991 -3.432 1.00 0.00 C ATOM 747 NE ARG A 49 12.766 5.608 -2.528 1.00 0.00 N ATOM 748 CZ ARG A 49 13.643 6.421 -3.032 1.00 0.00 C ATOM 749 NH1 ARG A 49 13.285 7.656 -3.213 1.00 0.00 N ATOM 750 NH2 ARG A 49 14.817 5.949 -3.323 1.00 0.00 N ATOM 0 H ARG A 49 9.736 2.129 -3.781 1.00 0.00 H new ATOM 0 HA ARG A 49 12.499 2.348 -2.629 1.00 0.00 H new ATOM 0 HB2 ARG A 49 9.818 3.000 -1.247 1.00 0.00 H new ATOM 0 HB3 ARG A 49 11.399 3.630 -0.832 1.00 0.00 H new ATOM 0 HG2 ARG A 49 9.702 4.333 -3.283 1.00 0.00 H new ATOM 0 HG3 ARG A 49 10.199 5.409 -1.992 1.00 0.00 H new ATOM 0 HD2 ARG A 49 12.180 4.126 -3.940 1.00 0.00 H new ATOM 0 HD3 ARG A 49 11.458 5.701 -4.205 1.00 0.00 H new ATOM 0 HE ARG A 49 12.769 5.395 -1.531 1.00 0.00 H new ATOM 0 HH11 ARG A 49 12.343 7.956 -2.961 1.00 0.00 H new ATOM 0 HH12 ARG A 49 13.946 8.326 -3.607 1.00 0.00 H new ATOM 0 HH21 ARG A 49 15.027 4.965 -3.154 1.00 0.00 H new ATOM 0 HH22 ARG A 49 15.529 6.562 -3.721 1.00 0.00 H new ATOM 764 N SER A 50 11.310 0.982 -0.285 1.00 0.00 N ATOM 765 CA SER A 50 11.292 -0.191 0.641 1.00 0.00 C ATOM 766 C SER A 50 9.844 -0.691 0.727 1.00 0.00 C ATOM 767 O SER A 50 9.540 -1.714 0.152 1.00 0.00 O ATOM 768 CB SER A 50 11.815 0.255 2.034 1.00 0.00 C ATOM 769 OG SER A 50 11.083 1.437 2.366 1.00 0.00 O ATOM 0 H SER A 50 11.201 1.886 0.175 1.00 0.00 H new ATOM 0 HA SER A 50 11.934 -0.996 0.282 1.00 0.00 H new ATOM 0 HB2 SER A 50 11.657 -0.525 2.779 1.00 0.00 H new ATOM 0 HB3 SER A 50 12.886 0.454 2.004 1.00 0.00 H new ATOM 0 HG SER A 50 11.372 1.765 3.243 1.00 0.00 H new ATOM 775 N CYS A 51 9.018 0.055 1.426 1.00 0.00 N ATOM 776 CA CYS A 51 7.560 -0.262 1.628 1.00 0.00 C ATOM 777 C CYS A 51 7.287 -1.603 2.351 1.00 0.00 C ATOM 778 O CYS A 51 7.118 -2.651 1.758 1.00 0.00 O ATOM 779 CB CYS A 51 6.931 -0.224 0.245 1.00 0.00 C ATOM 780 SG CYS A 51 5.203 -0.640 -0.064 1.00 0.00 S ATOM 0 H CYS A 51 9.311 0.916 1.889 1.00 0.00 H new ATOM 0 HA CYS A 51 7.119 0.474 2.301 1.00 0.00 H new ATOM 0 HB2 CYS A 51 7.077 0.788 -0.133 1.00 0.00 H new ATOM 0 HB3 CYS A 51 7.525 -0.888 -0.383 1.00 0.00 H new ATOM 785 N ASP A 52 7.261 -1.476 3.650 1.00 0.00 N ATOM 786 CA ASP A 52 7.022 -2.608 4.583 1.00 0.00 C ATOM 787 C ASP A 52 5.500 -2.620 4.860 1.00 0.00 C ATOM 788 O ASP A 52 4.736 -2.047 4.105 1.00 0.00 O ATOM 789 CB ASP A 52 7.835 -2.346 5.893 1.00 0.00 C ATOM 790 CG ASP A 52 9.223 -1.719 5.619 1.00 0.00 C ATOM 791 OD1 ASP A 52 9.248 -0.577 5.167 1.00 0.00 O ATOM 792 OD2 ASP A 52 10.190 -2.414 5.885 1.00 0.00 O ATOM 0 H ASP A 52 7.404 -0.583 4.123 1.00 0.00 H new ATOM 0 HA ASP A 52 7.338 -3.569 4.177 1.00 0.00 H new ATOM 0 HB2 ASP A 52 7.264 -1.684 6.544 1.00 0.00 H new ATOM 0 HB3 ASP A 52 7.965 -3.286 6.429 1.00 0.00 H new ATOM 797 N LEU A 53 5.092 -3.265 5.925 1.00 0.00 N ATOM 798 CA LEU A 53 3.629 -3.317 6.271 1.00 0.00 C ATOM 799 C LEU A 53 3.115 -1.887 6.544 1.00 0.00 C ATOM 800 O LEU A 53 3.778 -0.913 6.266 1.00 0.00 O ATOM 801 CB LEU A 53 3.439 -4.243 7.534 1.00 0.00 C ATOM 802 CG LEU A 53 2.725 -5.621 7.223 1.00 0.00 C ATOM 803 CD1 LEU A 53 1.198 -5.468 7.102 1.00 0.00 C ATOM 804 CD2 LEU A 53 3.207 -6.289 5.919 1.00 0.00 C ATOM 0 H LEU A 53 5.706 -3.759 6.573 1.00 0.00 H new ATOM 0 HA LEU A 53 3.054 -3.731 5.443 1.00 0.00 H new ATOM 0 HB2 LEU A 53 4.416 -4.443 7.975 1.00 0.00 H new ATOM 0 HB3 LEU A 53 2.856 -3.705 8.282 1.00 0.00 H new ATOM 0 HG LEU A 53 2.992 -6.248 8.073 1.00 0.00 H new ATOM 0 HD11 LEU A 53 0.751 -6.439 6.888 1.00 0.00 H new ATOM 0 HD12 LEU A 53 0.796 -5.081 8.038 1.00 0.00 H new ATOM 0 HD13 LEU A 53 0.965 -4.775 6.293 1.00 0.00 H new ATOM 0 HD21 LEU A 53 2.673 -7.228 5.773 1.00 0.00 H new ATOM 0 HD22 LEU A 53 3.012 -5.625 5.077 1.00 0.00 H new ATOM 0 HD23 LEU A 53 4.277 -6.486 5.985 1.00 0.00 H new ATOM 816 N ALA A 54 1.937 -1.790 7.090 1.00 0.00 N ATOM 817 CA ALA A 54 1.254 -0.490 7.426 1.00 0.00 C ATOM 818 C ALA A 54 0.740 0.144 6.131 1.00 0.00 C ATOM 819 O ALA A 54 -0.451 0.355 5.971 1.00 0.00 O ATOM 820 CB ALA A 54 2.225 0.514 8.129 1.00 0.00 C ATOM 0 H ALA A 54 1.379 -2.608 7.335 1.00 0.00 H new ATOM 0 HA ALA A 54 0.435 -0.704 8.113 1.00 0.00 H new ATOM 0 HB1 ALA A 54 1.693 1.438 8.354 1.00 0.00 H new ATOM 0 HB2 ALA A 54 2.595 0.074 9.055 1.00 0.00 H new ATOM 0 HB3 ALA A 54 3.065 0.731 7.469 1.00 0.00 H new ATOM 826 N LEU A 55 1.637 0.436 5.227 1.00 0.00 N ATOM 827 CA LEU A 55 1.255 1.044 3.955 1.00 0.00 C ATOM 828 C LEU A 55 0.252 0.145 3.215 1.00 0.00 C ATOM 829 O LEU A 55 -0.888 0.489 2.968 1.00 0.00 O ATOM 830 CB LEU A 55 2.554 1.239 3.148 1.00 0.00 C ATOM 831 CG LEU A 55 3.884 1.346 3.945 1.00 0.00 C ATOM 832 CD1 LEU A 55 4.989 1.671 2.934 1.00 0.00 C ATOM 833 CD2 LEU A 55 3.820 2.487 4.988 1.00 0.00 C ATOM 0 H LEU A 55 2.637 0.268 5.336 1.00 0.00 H new ATOM 0 HA LEU A 55 0.760 2.004 4.102 1.00 0.00 H new ATOM 0 HB2 LEU A 55 2.645 0.406 2.451 1.00 0.00 H new ATOM 0 HB3 LEU A 55 2.446 2.144 2.550 1.00 0.00 H new ATOM 0 HG LEU A 55 4.071 0.411 4.474 1.00 0.00 H new ATOM 0 HD11 LEU A 55 5.944 1.755 3.453 1.00 0.00 H new ATOM 0 HD12 LEU A 55 5.049 0.875 2.192 1.00 0.00 H new ATOM 0 HD13 LEU A 55 4.762 2.614 2.437 1.00 0.00 H new ATOM 0 HD21 LEU A 55 4.764 2.538 5.530 1.00 0.00 H new ATOM 0 HD22 LEU A 55 3.642 3.435 4.480 1.00 0.00 H new ATOM 0 HD23 LEU A 55 3.009 2.293 5.690 1.00 0.00 H new ATOM 845 N LEU A 56 0.724 -1.017 2.877 1.00 0.00 N ATOM 846 CA LEU A 56 -0.148 -1.976 2.148 1.00 0.00 C ATOM 847 C LEU A 56 -1.438 -2.294 2.901 1.00 0.00 C ATOM 848 O LEU A 56 -2.434 -2.639 2.293 1.00 0.00 O ATOM 849 CB LEU A 56 0.605 -3.256 1.930 1.00 0.00 C ATOM 850 CG LEU A 56 1.872 -3.144 1.015 1.00 0.00 C ATOM 851 CD1 LEU A 56 2.041 -1.781 0.284 1.00 0.00 C ATOM 852 CD2 LEU A 56 3.104 -3.412 1.880 1.00 0.00 C ATOM 0 H LEU A 56 1.670 -1.345 3.072 1.00 0.00 H new ATOM 0 HA LEU A 56 -0.422 -1.507 1.203 1.00 0.00 H new ATOM 0 HB2 LEU A 56 0.912 -3.647 2.900 1.00 0.00 H new ATOM 0 HB3 LEU A 56 -0.075 -3.987 1.492 1.00 0.00 H new ATOM 0 HG LEU A 56 1.748 -3.880 0.220 1.00 0.00 H new ATOM 0 HD11 LEU A 56 2.946 -1.804 -0.323 1.00 0.00 H new ATOM 0 HD12 LEU A 56 1.178 -1.603 -0.357 1.00 0.00 H new ATOM 0 HD13 LEU A 56 2.118 -0.981 1.020 1.00 0.00 H new ATOM 0 HD21 LEU A 56 4.002 -3.340 1.266 1.00 0.00 H new ATOM 0 HD22 LEU A 56 3.153 -2.675 2.682 1.00 0.00 H new ATOM 0 HD23 LEU A 56 3.037 -4.412 2.309 1.00 0.00 H new ATOM 864 N GLU A 57 -1.378 -2.171 4.198 1.00 0.00 N ATOM 865 CA GLU A 57 -2.581 -2.466 5.006 1.00 0.00 C ATOM 866 C GLU A 57 -3.667 -1.456 4.596 1.00 0.00 C ATOM 867 O GLU A 57 -4.750 -1.784 4.149 1.00 0.00 O ATOM 868 CB GLU A 57 -2.284 -2.282 6.505 1.00 0.00 C ATOM 869 CG GLU A 57 -0.990 -3.012 6.935 1.00 0.00 C ATOM 870 CD GLU A 57 -0.763 -2.909 8.457 1.00 0.00 C ATOM 871 OE1 GLU A 57 -1.737 -2.712 9.160 1.00 0.00 O ATOM 872 OE2 GLU A 57 0.387 -3.031 8.843 1.00 0.00 O ATOM 0 H GLU A 57 -0.554 -1.881 4.724 1.00 0.00 H new ATOM 0 HA GLU A 57 -2.898 -3.495 4.836 1.00 0.00 H new ATOM 0 HB2 GLU A 57 -2.191 -1.219 6.728 1.00 0.00 H new ATOM 0 HB3 GLU A 57 -3.124 -2.658 7.089 1.00 0.00 H new ATOM 0 HG2 GLU A 57 -1.049 -4.061 6.645 1.00 0.00 H new ATOM 0 HG3 GLU A 57 -0.137 -2.583 6.409 1.00 0.00 H new ATOM 879 N THR A 58 -3.312 -0.209 4.758 1.00 0.00 N ATOM 880 CA THR A 58 -4.270 0.875 4.411 1.00 0.00 C ATOM 881 C THR A 58 -4.498 0.934 2.889 1.00 0.00 C ATOM 882 O THR A 58 -5.553 1.366 2.459 1.00 0.00 O ATOM 883 CB THR A 58 -3.679 2.207 5.019 1.00 0.00 C ATOM 884 OG1 THR A 58 -4.675 3.225 4.908 1.00 0.00 O ATOM 885 CG2 THR A 58 -2.434 2.727 4.277 1.00 0.00 C ATOM 0 H THR A 58 -2.408 0.102 5.113 1.00 0.00 H new ATOM 0 HA THR A 58 -5.260 0.701 4.832 1.00 0.00 H new ATOM 0 HB THR A 58 -3.393 1.982 6.046 1.00 0.00 H new ATOM 0 HG1 THR A 58 -4.330 4.063 5.282 1.00 0.00 H new ATOM 0 HG21 THR A 58 -2.085 3.644 4.751 1.00 0.00 H new ATOM 0 HG22 THR A 58 -1.646 1.975 4.317 1.00 0.00 H new ATOM 0 HG23 THR A 58 -2.689 2.931 3.237 1.00 0.00 H new ATOM 893 N TYR A 59 -3.543 0.486 2.093 1.00 0.00 N ATOM 894 CA TYR A 59 -3.760 0.542 0.595 1.00 0.00 C ATOM 895 C TYR A 59 -4.930 -0.283 0.099 1.00 0.00 C ATOM 896 O TYR A 59 -5.292 -0.198 -1.064 1.00 0.00 O ATOM 897 CB TYR A 59 -2.498 0.072 -0.147 1.00 0.00 C ATOM 898 CG TYR A 59 -1.561 1.276 -0.307 1.00 0.00 C ATOM 899 CD1 TYR A 59 -1.979 2.389 -1.016 1.00 0.00 C ATOM 900 CD2 TYR A 59 -0.305 1.279 0.252 1.00 0.00 C ATOM 901 CE1 TYR A 59 -1.148 3.474 -1.149 1.00 0.00 C ATOM 902 CE2 TYR A 59 0.520 2.365 0.117 1.00 0.00 C ATOM 903 CZ TYR A 59 0.099 3.469 -0.582 1.00 0.00 C ATOM 904 OH TYR A 59 0.896 4.575 -0.707 1.00 0.00 O ATOM 0 H TYR A 59 -2.651 0.096 2.399 1.00 0.00 H new ATOM 0 HA TYR A 59 -3.986 1.587 0.384 1.00 0.00 H new ATOM 0 HB2 TYR A 59 -2.003 -0.724 0.410 1.00 0.00 H new ATOM 0 HB3 TYR A 59 -2.761 -0.338 -1.122 1.00 0.00 H new ATOM 0 HD1 TYR A 59 -2.961 2.404 -1.466 1.00 0.00 H new ATOM 0 HD2 TYR A 59 0.036 0.415 0.804 1.00 0.00 H new ATOM 0 HE1 TYR A 59 -1.480 4.338 -1.705 1.00 0.00 H new ATOM 0 HE2 TYR A 59 1.504 2.352 0.562 1.00 0.00 H new ATOM 0 HH TYR A 59 1.837 4.303 -0.690 1.00 0.00 H new ATOM 914 N CYS A 60 -5.466 -1.065 0.991 1.00 0.00 N ATOM 915 CA CYS A 60 -6.616 -1.910 0.616 1.00 0.00 C ATOM 916 C CYS A 60 -7.757 -1.025 0.053 1.00 0.00 C ATOM 917 O CYS A 60 -7.879 0.145 0.359 1.00 0.00 O ATOM 918 CB CYS A 60 -7.030 -2.673 1.864 1.00 0.00 C ATOM 919 SG CYS A 60 -7.889 -4.252 1.642 1.00 0.00 S ATOM 0 H CYS A 60 -5.155 -1.151 1.959 1.00 0.00 H new ATOM 0 HA CYS A 60 -6.363 -2.620 -0.171 1.00 0.00 H new ATOM 0 HB2 CYS A 60 -6.134 -2.860 2.455 1.00 0.00 H new ATOM 0 HB3 CYS A 60 -7.673 -2.022 2.457 1.00 0.00 H new ATOM 924 N ALA A 61 -8.590 -1.600 -0.763 1.00 0.00 N ATOM 925 CA ALA A 61 -9.725 -0.858 -1.386 1.00 0.00 C ATOM 926 C ALA A 61 -10.855 -0.815 -0.384 1.00 0.00 C ATOM 927 O ALA A 61 -11.972 -1.198 -0.674 1.00 0.00 O ATOM 928 CB ALA A 61 -10.164 -1.596 -2.660 1.00 0.00 C ATOM 0 H ALA A 61 -8.532 -2.582 -1.034 1.00 0.00 H new ATOM 0 HA ALA A 61 -9.433 0.157 -1.655 1.00 0.00 H new ATOM 0 HB1 ALA A 61 -10.993 -1.061 -3.123 1.00 0.00 H new ATOM 0 HB2 ALA A 61 -9.329 -1.644 -3.359 1.00 0.00 H new ATOM 0 HB3 ALA A 61 -10.482 -2.607 -2.404 1.00 0.00 H new