USER MOD reduce.3.24.130724 H: found=0, std=0, add=275, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 273 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 4 SER OG : rot -15:sc= 0.468 USER MOD Single : A 8 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 10 HIS : no HD1:sc= 0 X(o=0,f=-0.13) USER MOD Single : A 14 SER OG : rot 87:sc= 1 USER MOD Single : A 16 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 17 SER OG : rot 180:sc= -0.319 USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 22 SER OG : rot 180:sc= 0 USER MOD Single : A 25 ASN : amide:sc= -0.0881 K(o=-0.088,f=-1.7!) USER MOD Single : A 28 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 32 ASN : amide:sc= -0.191 X(o=-0.19,f=0) USER MOD Single : A 34 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 35 LYS NZ :NH3+ -169:sc= 0 (180deg=-0.0197) USER MOD Single : A 36 THR OG1 : rot 69:sc= 0.357 USER MOD Single : A 40 CYS SG : rot -160:sc= -0.559 USER MOD ----------------------------------------------------------------- ATOM 31 N SER A 4 -4.446 -2.032 0.502 1.00 0.00 N ATOM 32 CA SER A 4 -4.277 -3.392 0.005 1.00 0.00 C ATOM 33 C SER A 4 -4.534 -4.411 1.112 1.00 0.00 C ATOM 34 O SER A 4 -4.884 -4.049 2.235 1.00 0.00 O ATOM 35 CB SER A 4 -2.867 -3.580 -0.558 1.00 0.00 C ATOM 36 OG SER A 4 -1.923 -2.803 0.159 1.00 0.00 O ATOM 0 HA SER A 4 -5.004 -3.554 -0.791 1.00 0.00 H new ATOM 0 HB2 SER A 4 -2.589 -4.633 -0.507 1.00 0.00 H new ATOM 0 HB3 SER A 4 -2.852 -3.297 -1.610 1.00 0.00 H new ATOM 0 HG SER A 4 -2.393 -2.134 0.700 1.00 0.00 H new ATOM 42 N ASP A 5 -4.358 -5.686 0.785 1.00 0.00 N ATOM 43 CA ASP A 5 -4.570 -6.759 1.750 1.00 0.00 C ATOM 44 C ASP A 5 -3.275 -7.096 2.481 1.00 0.00 C ATOM 45 O ASP A 5 -2.228 -7.275 1.859 1.00 0.00 O ATOM 46 CB ASP A 5 -5.113 -8.005 1.049 1.00 0.00 C ATOM 47 CG ASP A 5 -6.166 -7.672 0.009 1.00 0.00 C ATOM 48 OD1 ASP A 5 -5.789 -7.229 -1.095 1.00 0.00 O ATOM 49 OD2 ASP A 5 -7.367 -7.854 0.301 1.00 0.00 O ATOM 0 H ASP A 5 -4.069 -6.002 -0.141 1.00 0.00 H new ATOM 0 HA ASP A 5 -5.301 -6.416 2.482 1.00 0.00 H new ATOM 0 HB2 ASP A 5 -4.290 -8.537 0.571 1.00 0.00 H new ATOM 0 HB3 ASP A 5 -5.540 -8.679 1.792 1.00 0.00 H new ATOM 54 N ARG A 6 -3.353 -7.179 3.805 1.00 0.00 N ATOM 55 CA ARG A 6 -2.186 -7.492 4.621 1.00 0.00 C ATOM 56 C ARG A 6 -2.394 -8.793 5.392 1.00 0.00 C ATOM 57 O ARG A 6 -1.433 -9.463 5.769 1.00 0.00 O ATOM 58 CB ARG A 6 -1.899 -6.349 5.597 1.00 0.00 C ATOM 59 CG ARG A 6 -3.145 -5.603 6.045 1.00 0.00 C ATOM 60 CD ARG A 6 -3.522 -4.508 5.061 1.00 0.00 C ATOM 61 NE ARG A 6 -2.949 -3.217 5.432 1.00 0.00 N ATOM 62 CZ ARG A 6 -1.818 -2.742 4.923 1.00 0.00 C ATOM 63 NH1 ARG A 6 -1.142 -3.447 4.026 1.00 0.00 N ATOM 64 NH2 ARG A 6 -1.360 -1.558 5.311 1.00 0.00 N ATOM 0 H ARG A 6 -4.212 -7.034 4.335 1.00 0.00 H new ATOM 0 HA ARG A 6 -1.332 -7.617 3.956 1.00 0.00 H new ATOM 0 HB2 ARG A 6 -1.391 -6.750 6.474 1.00 0.00 H new ATOM 0 HB3 ARG A 6 -1.213 -5.644 5.126 1.00 0.00 H new ATOM 0 HG2 ARG A 6 -3.974 -6.304 6.146 1.00 0.00 H new ATOM 0 HG3 ARG A 6 -2.975 -5.167 7.029 1.00 0.00 H new ATOM 0 HD2 ARG A 6 -3.179 -4.783 4.064 1.00 0.00 H new ATOM 0 HD3 ARG A 6 -4.608 -4.422 5.013 1.00 0.00 H new ATOM 0 HE ARG A 6 -3.444 -2.649 6.119 1.00 0.00 H new ATOM 0 HH11 ARG A 6 -1.490 -4.357 3.725 1.00 0.00 H new ATOM 0 HH12 ARG A 6 -0.274 -3.079 3.637 1.00 0.00 H new ATOM 0 HH21 ARG A 6 -1.877 -1.012 6.001 1.00 0.00 H new ATOM 0 HH22 ARG A 6 -0.491 -1.194 4.920 1.00 0.00 H new ATOM 78 N ALA A 7 -3.655 -9.143 5.621 1.00 0.00 N ATOM 79 CA ALA A 7 -3.990 -10.364 6.345 1.00 0.00 C ATOM 80 C ALA A 7 -3.326 -11.579 5.706 1.00 0.00 C ATOM 81 O ALA A 7 -2.655 -11.465 4.680 1.00 0.00 O ATOM 82 CB ALA A 7 -5.499 -10.550 6.397 1.00 0.00 C ATOM 0 H ALA A 7 -4.462 -8.599 5.316 1.00 0.00 H new ATOM 0 HA ALA A 7 -3.612 -10.269 7.363 1.00 0.00 H new ATOM 0 HB1 ALA A 7 -5.734 -11.465 6.940 1.00 0.00 H new ATOM 0 HB2 ALA A 7 -5.953 -9.699 6.905 1.00 0.00 H new ATOM 0 HB3 ALA A 7 -5.892 -10.619 5.383 1.00 0.00 H new ATOM 88 N HIS A 8 -3.517 -12.743 6.320 1.00 0.00 N ATOM 89 CA HIS A 8 -2.937 -13.980 5.811 1.00 0.00 C ATOM 90 C HIS A 8 -3.377 -14.235 4.373 1.00 0.00 C ATOM 91 O HIS A 8 -2.712 -14.953 3.628 1.00 0.00 O ATOM 92 CB HIS A 8 -3.340 -15.159 6.697 1.00 0.00 C ATOM 93 CG HIS A 8 -2.378 -15.426 7.814 1.00 0.00 C ATOM 94 ND1 HIS A 8 -1.763 -16.646 8.002 1.00 0.00 N ATOM 95 CD2 HIS A 8 -1.924 -14.621 8.803 1.00 0.00 C ATOM 96 CE1 HIS A 8 -0.974 -16.580 9.060 1.00 0.00 C ATOM 97 NE2 HIS A 8 -1.053 -15.362 9.564 1.00 0.00 N ATOM 0 H HIS A 8 -4.069 -12.855 7.170 1.00 0.00 H new ATOM 0 HA HIS A 8 -1.852 -13.877 5.827 1.00 0.00 H new ATOM 0 HB2 HIS A 8 -4.327 -14.966 7.117 1.00 0.00 H new ATOM 0 HB3 HIS A 8 -3.425 -16.054 6.080 1.00 0.00 H new ATOM 0 HD2 HIS A 8 -2.196 -13.588 8.964 1.00 0.00 H new ATOM 0 HE1 HIS A 8 -0.367 -17.386 9.447 1.00 0.00 H new ATOM 0 HE2 HIS A 8 -0.549 -15.026 10.385 1.00 0.00 H new ATOM 105 N GLY A 9 -4.504 -13.643 3.990 1.00 0.00 N ATOM 106 CA GLY A 9 -5.014 -13.819 2.643 1.00 0.00 C ATOM 107 C GLY A 9 -6.365 -14.506 2.619 1.00 0.00 C ATOM 108 O GLY A 9 -7.354 -13.932 2.163 1.00 0.00 O ATOM 0 H GLY A 9 -5.073 -13.045 4.589 1.00 0.00 H new ATOM 0 HA2 GLY A 9 -5.096 -12.846 2.159 1.00 0.00 H new ATOM 0 HA3 GLY A 9 -4.302 -14.405 2.062 1.00 0.00 H new ATOM 112 N HIS A 10 -6.408 -15.740 3.112 1.00 0.00 N ATOM 113 CA HIS A 10 -7.648 -16.507 3.145 1.00 0.00 C ATOM 114 C HIS A 10 -8.603 -15.952 4.198 1.00 0.00 C ATOM 115 O HIS A 10 -9.800 -16.237 4.176 1.00 0.00 O ATOM 116 CB HIS A 10 -7.355 -17.980 3.432 1.00 0.00 C ATOM 117 CG HIS A 10 -6.362 -18.587 2.489 1.00 0.00 C ATOM 118 ND1 HIS A 10 -5.007 -18.626 2.746 1.00 0.00 N ATOM 119 CD2 HIS A 10 -6.533 -19.183 1.286 1.00 0.00 C ATOM 120 CE1 HIS A 10 -4.388 -19.219 1.740 1.00 0.00 C ATOM 121 NE2 HIS A 10 -5.291 -19.566 0.841 1.00 0.00 N ATOM 0 H HIS A 10 -5.599 -16.230 3.494 1.00 0.00 H new ATOM 0 HA HIS A 10 -8.123 -16.423 2.168 1.00 0.00 H new ATOM 0 HB2 HIS A 10 -6.981 -18.076 4.451 1.00 0.00 H new ATOM 0 HB3 HIS A 10 -8.286 -18.544 3.379 1.00 0.00 H new ATOM 0 HD2 HIS A 10 -7.471 -19.330 0.772 1.00 0.00 H new ATOM 0 HE1 HIS A 10 -3.324 -19.391 1.666 1.00 0.00 H new ATOM 0 HE2 HIS A 10 -5.098 -20.041 -0.041 1.00 0.00 H new ATOM 129 N ILE A 11 -8.064 -15.159 5.118 1.00 0.00 N ATOM 130 CA ILE A 11 -8.868 -14.564 6.178 1.00 0.00 C ATOM 131 C ILE A 11 -9.854 -13.546 5.615 1.00 0.00 C ATOM 132 O ILE A 11 -11.020 -13.511 6.008 1.00 0.00 O ATOM 133 CB ILE A 11 -7.985 -13.876 7.236 1.00 0.00 C ATOM 134 CG1 ILE A 11 -7.039 -14.892 7.881 1.00 0.00 C ATOM 135 CG2 ILE A 11 -8.849 -13.205 8.292 1.00 0.00 C ATOM 136 CD1 ILE A 11 -7.525 -15.406 9.218 1.00 0.00 C ATOM 0 H ILE A 11 -7.074 -14.914 5.151 1.00 0.00 H new ATOM 0 HA ILE A 11 -9.419 -15.377 6.650 1.00 0.00 H new ATOM 0 HB ILE A 11 -7.385 -13.110 6.745 1.00 0.00 H new ATOM 0 HG12 ILE A 11 -6.907 -15.735 7.203 1.00 0.00 H new ATOM 0 HG13 ILE A 11 -6.059 -14.432 8.012 1.00 0.00 H new ATOM 0 HG21 ILE A 11 -8.210 -12.723 9.032 1.00 0.00 H new ATOM 0 HG22 ILE A 11 -9.485 -12.457 7.820 1.00 0.00 H new ATOM 0 HG23 ILE A 11 -9.472 -13.953 8.782 1.00 0.00 H new ATOM 0 HD11 ILE A 11 -6.805 -16.121 9.616 1.00 0.00 H new ATOM 0 HD12 ILE A 11 -7.630 -14.572 9.912 1.00 0.00 H new ATOM 0 HD13 ILE A 11 -8.491 -15.895 9.091 1.00 0.00 H new ATOM 148 N CYS A 12 -9.378 -12.718 4.691 1.00 0.00 N ATOM 149 CA CYS A 12 -10.216 -11.699 4.072 1.00 0.00 C ATOM 150 C CYS A 12 -11.390 -12.335 3.333 1.00 0.00 C ATOM 151 O CYS A 12 -12.540 -11.938 3.515 1.00 0.00 O ATOM 152 CB CYS A 12 -9.391 -10.848 3.105 1.00 0.00 C ATOM 153 SG CYS A 12 -7.812 -10.257 3.796 1.00 0.00 S ATOM 0 H CYS A 12 -8.415 -12.733 4.354 1.00 0.00 H new ATOM 0 HA CYS A 12 -10.610 -11.060 4.862 1.00 0.00 H new ATOM 0 HB2 CYS A 12 -9.187 -11.432 2.208 1.00 0.00 H new ATOM 0 HB3 CYS A 12 -9.985 -9.988 2.797 1.00 0.00 H new ATOM 158 N GLU A 13 -11.089 -13.326 2.498 1.00 0.00 N ATOM 159 CA GLU A 13 -12.119 -14.016 1.731 1.00 0.00 C ATOM 160 C GLU A 13 -13.008 -14.855 2.645 1.00 0.00 C ATOM 161 O GLU A 13 -14.233 -14.829 2.531 1.00 0.00 O ATOM 162 CB GLU A 13 -11.479 -14.909 0.665 1.00 0.00 C ATOM 163 CG GLU A 13 -10.513 -15.935 1.231 1.00 0.00 C ATOM 164 CD GLU A 13 -9.744 -16.670 0.150 1.00 0.00 C ATOM 165 OE1 GLU A 13 -8.909 -16.031 -0.524 1.00 0.00 O ATOM 166 OE2 GLU A 13 -9.976 -17.885 -0.021 1.00 0.00 O ATOM 0 H GLU A 13 -10.142 -13.668 2.336 1.00 0.00 H new ATOM 0 HA GLU A 13 -12.738 -13.263 1.242 1.00 0.00 H new ATOM 0 HB2 GLU A 13 -12.266 -15.427 0.117 1.00 0.00 H new ATOM 0 HB3 GLU A 13 -10.950 -14.282 -0.053 1.00 0.00 H new ATOM 0 HG2 GLU A 13 -9.809 -15.437 1.898 1.00 0.00 H new ATOM 0 HG3 GLU A 13 -11.066 -16.656 1.833 1.00 0.00 H new ATOM 173 N SER A 14 -12.381 -15.598 3.551 1.00 0.00 N ATOM 174 CA SER A 14 -13.114 -16.448 4.483 1.00 0.00 C ATOM 175 C SER A 14 -14.203 -15.655 5.199 1.00 0.00 C ATOM 176 O SER A 14 -15.252 -16.196 5.549 1.00 0.00 O ATOM 177 CB SER A 14 -12.157 -17.062 5.506 1.00 0.00 C ATOM 178 OG SER A 14 -11.452 -18.159 4.951 1.00 0.00 O ATOM 0 H SER A 14 -11.367 -15.629 3.660 1.00 0.00 H new ATOM 0 HA SER A 14 -13.587 -17.248 3.913 1.00 0.00 H new ATOM 0 HB2 SER A 14 -11.450 -16.306 5.846 1.00 0.00 H new ATOM 0 HB3 SER A 14 -12.717 -17.391 6.381 1.00 0.00 H new ATOM 0 HG SER A 14 -10.645 -17.834 4.499 1.00 0.00 H new ATOM 184 N PHE A 15 -13.945 -14.369 5.415 1.00 0.00 N ATOM 185 CA PHE A 15 -14.902 -13.501 6.091 1.00 0.00 C ATOM 186 C PHE A 15 -15.037 -12.168 5.360 1.00 0.00 C ATOM 187 O PHE A 15 -15.054 -11.105 5.982 1.00 0.00 O ATOM 188 CB PHE A 15 -14.471 -13.260 7.539 1.00 0.00 C ATOM 189 CG PHE A 15 -14.327 -14.523 8.339 1.00 0.00 C ATOM 190 CD1 PHE A 15 -15.444 -15.171 8.843 1.00 0.00 C ATOM 191 CD2 PHE A 15 -13.075 -15.063 8.587 1.00 0.00 C ATOM 192 CE1 PHE A 15 -15.315 -16.333 9.579 1.00 0.00 C ATOM 193 CE2 PHE A 15 -12.941 -16.225 9.323 1.00 0.00 C ATOM 194 CZ PHE A 15 -14.062 -16.861 9.820 1.00 0.00 C ATOM 0 H PHE A 15 -13.082 -13.905 5.132 1.00 0.00 H new ATOM 0 HA PHE A 15 -15.872 -13.998 6.087 1.00 0.00 H new ATOM 0 HB2 PHE A 15 -13.521 -12.726 7.543 1.00 0.00 H new ATOM 0 HB3 PHE A 15 -15.202 -12.613 8.024 1.00 0.00 H new ATOM 0 HD1 PHE A 15 -16.427 -14.763 8.658 1.00 0.00 H new ATOM 0 HD2 PHE A 15 -12.195 -14.571 8.201 1.00 0.00 H new ATOM 0 HE1 PHE A 15 -16.194 -16.828 9.966 1.00 0.00 H new ATOM 0 HE2 PHE A 15 -11.960 -16.636 9.510 1.00 0.00 H new ATOM 0 HZ PHE A 15 -13.959 -17.769 10.396 1.00 0.00 H new ATOM 204 N LYS A 16 -15.132 -12.232 4.037 1.00 0.00 N ATOM 205 CA LYS A 16 -15.266 -11.032 3.219 1.00 0.00 C ATOM 206 C LYS A 16 -16.652 -10.417 3.380 1.00 0.00 C ATOM 207 O LYS A 16 -16.815 -9.200 3.292 1.00 0.00 O ATOM 208 CB LYS A 16 -15.010 -11.362 1.747 1.00 0.00 C ATOM 209 CG LYS A 16 -15.835 -12.529 1.232 1.00 0.00 C ATOM 210 CD LYS A 16 -16.565 -12.172 -0.052 1.00 0.00 C ATOM 211 CE LYS A 16 -17.960 -11.635 0.230 1.00 0.00 C ATOM 212 NZ LYS A 16 -18.014 -10.151 0.126 1.00 0.00 N ATOM 0 H LYS A 16 -15.119 -13.103 3.507 1.00 0.00 H new ATOM 0 HA LYS A 16 -14.525 -10.307 3.556 1.00 0.00 H new ATOM 0 HB2 LYS A 16 -15.226 -10.481 1.143 1.00 0.00 H new ATOM 0 HB3 LYS A 16 -13.952 -11.589 1.613 1.00 0.00 H new ATOM 0 HG2 LYS A 16 -15.185 -13.386 1.056 1.00 0.00 H new ATOM 0 HG3 LYS A 16 -16.558 -12.828 1.991 1.00 0.00 H new ATOM 0 HD2 LYS A 16 -15.991 -11.426 -0.602 1.00 0.00 H new ATOM 0 HD3 LYS A 16 -16.635 -13.054 -0.689 1.00 0.00 H new ATOM 0 HE2 LYS A 16 -18.667 -12.074 -0.473 1.00 0.00 H new ATOM 0 HE3 LYS A 16 -18.272 -11.941 1.229 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 -18.981 -9.824 0.325 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 -17.358 -9.731 0.815 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 -17.741 -9.860 -0.834 1.00 0.00 H new ATOM 226 N SER A 17 -17.648 -11.265 3.617 1.00 0.00 N ATOM 227 CA SER A 17 -19.021 -10.804 3.787 1.00 0.00 C ATOM 228 C SER A 17 -19.208 -10.149 5.153 1.00 0.00 C ATOM 229 O SER A 17 -20.244 -9.542 5.426 1.00 0.00 O ATOM 230 CB SER A 17 -19.996 -11.972 3.631 1.00 0.00 C ATOM 231 OG SER A 17 -20.403 -12.119 2.281 1.00 0.00 O ATOM 0 H SER A 17 -17.530 -12.275 3.696 1.00 0.00 H new ATOM 0 HA SER A 17 -19.228 -10.062 3.016 1.00 0.00 H new ATOM 0 HB2 SER A 17 -19.524 -12.893 3.974 1.00 0.00 H new ATOM 0 HB3 SER A 17 -20.870 -11.808 4.262 1.00 0.00 H new ATOM 0 HG SER A 17 -21.025 -12.873 2.207 1.00 0.00 H new ATOM 237 N PHE A 18 -18.199 -10.278 6.007 1.00 0.00 N ATOM 238 CA PHE A 18 -18.251 -9.701 7.345 1.00 0.00 C ATOM 239 C PHE A 18 -17.472 -8.390 7.403 1.00 0.00 C ATOM 240 O PHE A 18 -17.203 -7.862 8.482 1.00 0.00 O ATOM 241 CB PHE A 18 -17.690 -10.687 8.372 1.00 0.00 C ATOM 242 CG PHE A 18 -18.385 -12.018 8.367 1.00 0.00 C ATOM 243 CD1 PHE A 18 -18.072 -12.974 7.414 1.00 0.00 C ATOM 244 CD2 PHE A 18 -19.351 -12.314 9.315 1.00 0.00 C ATOM 245 CE1 PHE A 18 -18.711 -14.200 7.406 1.00 0.00 C ATOM 246 CE2 PHE A 18 -19.993 -13.538 9.312 1.00 0.00 C ATOM 247 CZ PHE A 18 -19.672 -14.483 8.358 1.00 0.00 C ATOM 0 H PHE A 18 -17.335 -10.777 5.796 1.00 0.00 H new ATOM 0 HA PHE A 18 -19.294 -9.494 7.583 1.00 0.00 H new ATOM 0 HB2 PHE A 18 -16.629 -10.840 8.175 1.00 0.00 H new ATOM 0 HB3 PHE A 18 -17.770 -10.248 9.367 1.00 0.00 H new ATOM 0 HD1 PHE A 18 -17.320 -12.759 6.669 1.00 0.00 H new ATOM 0 HD2 PHE A 18 -19.605 -11.580 10.065 1.00 0.00 H new ATOM 0 HE1 PHE A 18 -18.459 -14.936 6.657 1.00 0.00 H new ATOM 0 HE2 PHE A 18 -20.745 -13.755 10.056 1.00 0.00 H new ATOM 0 HZ PHE A 18 -20.171 -15.441 8.356 1.00 0.00 H new ATOM 257 N CYS A 19 -17.111 -7.871 6.234 1.00 0.00 N ATOM 258 CA CYS A 19 -16.361 -6.624 6.149 1.00 0.00 C ATOM 259 C CYS A 19 -17.196 -5.452 6.659 1.00 0.00 C ATOM 260 O CYS A 19 -16.657 -4.436 7.097 1.00 0.00 O ATOM 261 CB CYS A 19 -15.925 -6.364 4.706 1.00 0.00 C ATOM 262 SG CYS A 19 -14.306 -7.080 4.278 1.00 0.00 S ATOM 0 H CYS A 19 -17.326 -8.295 5.332 1.00 0.00 H new ATOM 0 HA CYS A 19 -15.475 -6.718 6.777 1.00 0.00 H new ATOM 0 HB2 CYS A 19 -16.679 -6.769 4.031 1.00 0.00 H new ATOM 0 HB3 CYS A 19 -15.891 -5.288 4.536 1.00 0.00 H new ATOM 267 N LYS A 20 -18.514 -5.602 6.600 1.00 0.00 N ATOM 268 CA LYS A 20 -19.425 -4.559 7.057 1.00 0.00 C ATOM 269 C LYS A 20 -19.951 -4.870 8.454 1.00 0.00 C ATOM 270 O LYS A 20 -21.003 -4.372 8.857 1.00 0.00 O ATOM 271 CB LYS A 20 -20.595 -4.411 6.081 1.00 0.00 C ATOM 272 CG LYS A 20 -21.308 -5.719 5.784 1.00 0.00 C ATOM 273 CD LYS A 20 -22.775 -5.656 6.175 1.00 0.00 C ATOM 274 CE LYS A 20 -23.583 -4.841 5.177 1.00 0.00 C ATOM 275 NZ LYS A 20 -24.259 -5.708 4.172 1.00 0.00 N ATOM 0 H LYS A 20 -18.976 -6.437 6.240 1.00 0.00 H new ATOM 0 HA LYS A 20 -18.872 -3.620 7.097 1.00 0.00 H new ATOM 0 HB2 LYS A 20 -21.313 -3.701 6.492 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -20.227 -3.987 5.147 1.00 0.00 H new ATOM 0 HG2 LYS A 20 -21.223 -5.947 4.722 1.00 0.00 H new ATOM 0 HG3 LYS A 20 -20.821 -6.531 6.324 1.00 0.00 H new ATOM 0 HD2 LYS A 20 -23.180 -6.666 6.235 1.00 0.00 H new ATOM 0 HD3 LYS A 20 -22.870 -5.215 7.168 1.00 0.00 H new ATOM 0 HE2 LYS A 20 -24.330 -4.252 5.709 1.00 0.00 H new ATOM 0 HE3 LYS A 20 -22.926 -4.137 4.666 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 -24.799 -5.115 3.510 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 -23.545 -6.252 3.647 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 -24.905 -6.363 4.657 1.00 0.00 H new ATOM 289 N ASP A 21 -19.213 -5.694 9.190 1.00 0.00 N ATOM 290 CA ASP A 21 -19.604 -6.069 10.544 1.00 0.00 C ATOM 291 C ASP A 21 -19.239 -4.972 11.538 1.00 0.00 C ATOM 292 O ASP A 21 -18.182 -4.350 11.431 1.00 0.00 O ATOM 293 CB ASP A 21 -18.934 -7.383 10.946 1.00 0.00 C ATOM 294 CG ASP A 21 -19.711 -8.127 12.015 1.00 0.00 C ATOM 295 OD1 ASP A 21 -20.903 -8.421 11.785 1.00 0.00 O ATOM 296 OD2 ASP A 21 -19.127 -8.415 13.080 1.00 0.00 O ATOM 0 H ASP A 21 -18.340 -6.115 8.871 1.00 0.00 H new ATOM 0 HA ASP A 21 -20.686 -6.203 10.559 1.00 0.00 H new ATOM 0 HB2 ASP A 21 -18.832 -8.019 10.067 1.00 0.00 H new ATOM 0 HB3 ASP A 21 -17.927 -7.178 11.310 1.00 0.00 H new ATOM 301 N SER A 22 -20.120 -4.739 12.506 1.00 0.00 N ATOM 302 CA SER A 22 -19.892 -3.714 13.517 1.00 0.00 C ATOM 303 C SER A 22 -18.952 -4.223 14.605 1.00 0.00 C ATOM 304 O SER A 22 -18.308 -3.439 15.302 1.00 0.00 O ATOM 305 CB SER A 22 -21.220 -3.276 14.139 1.00 0.00 C ATOM 306 OG SER A 22 -21.006 -2.481 15.292 1.00 0.00 O ATOM 0 H SER A 22 -20.998 -5.247 12.611 1.00 0.00 H new ATOM 0 HA SER A 22 -19.426 -2.857 13.030 1.00 0.00 H new ATOM 0 HB2 SER A 22 -21.799 -2.713 13.408 1.00 0.00 H new ATOM 0 HB3 SER A 22 -21.808 -4.155 14.403 1.00 0.00 H new ATOM 0 HG SER A 22 -21.870 -2.213 15.669 1.00 0.00 H new ATOM 312 N GLY A 23 -18.877 -5.543 14.744 1.00 0.00 N ATOM 313 CA GLY A 23 -18.014 -6.136 15.748 1.00 0.00 C ATOM 314 C GLY A 23 -16.547 -6.058 15.372 1.00 0.00 C ATOM 315 O GLY A 23 -16.198 -5.526 14.318 1.00 0.00 O ATOM 0 H GLY A 23 -19.399 -6.212 14.179 1.00 0.00 H new ATOM 0 HA2 GLY A 23 -18.169 -5.630 16.701 1.00 0.00 H new ATOM 0 HA3 GLY A 23 -18.294 -7.180 15.892 1.00 0.00 H new ATOM 319 N ARG A 24 -15.687 -6.588 16.235 1.00 0.00 N ATOM 320 CA ARG A 24 -14.250 -6.573 15.989 1.00 0.00 C ATOM 321 C ARG A 24 -13.919 -7.258 14.666 1.00 0.00 C ATOM 322 O ARG A 24 -13.037 -6.816 13.931 1.00 0.00 O ATOM 323 CB ARG A 24 -13.508 -7.264 17.134 1.00 0.00 C ATOM 324 CG ARG A 24 -13.918 -6.770 18.512 1.00 0.00 C ATOM 325 CD ARG A 24 -12.706 -6.482 19.383 1.00 0.00 C ATOM 326 NE ARG A 24 -13.041 -5.635 20.525 1.00 0.00 N ATOM 327 CZ ARG A 24 -13.302 -4.337 20.426 1.00 0.00 C ATOM 328 NH1 ARG A 24 -13.265 -3.738 19.243 1.00 0.00 N ATOM 329 NH2 ARG A 24 -13.599 -3.633 21.511 1.00 0.00 N ATOM 0 H ARG A 24 -15.960 -7.033 17.111 1.00 0.00 H new ATOM 0 HA ARG A 24 -13.926 -5.534 15.931 1.00 0.00 H new ATOM 0 HB2 ARG A 24 -13.685 -8.338 17.075 1.00 0.00 H new ATOM 0 HB3 ARG A 24 -12.436 -7.110 17.006 1.00 0.00 H new ATOM 0 HG2 ARG A 24 -14.519 -5.866 18.412 1.00 0.00 H new ATOM 0 HG3 ARG A 24 -14.546 -7.518 18.996 1.00 0.00 H new ATOM 0 HD2 ARG A 24 -12.285 -7.422 19.740 1.00 0.00 H new ATOM 0 HD3 ARG A 24 -11.937 -5.995 18.784 1.00 0.00 H new ATOM 0 HE ARG A 24 -13.076 -6.064 21.450 1.00 0.00 H new ATOM 0 HH11 ARG A 24 -13.036 -4.275 18.407 1.00 0.00 H new ATOM 0 HH12 ARG A 24 -13.466 -2.741 19.170 1.00 0.00 H new ATOM 0 HH21 ARG A 24 -13.627 -4.089 22.423 1.00 0.00 H new ATOM 0 HH22 ARG A 24 -13.799 -2.636 21.433 1.00 0.00 H new ATOM 343 N ASN A 25 -14.632 -8.340 14.371 1.00 0.00 N ATOM 344 CA ASN A 25 -14.412 -9.087 13.138 1.00 0.00 C ATOM 345 C ASN A 25 -14.446 -8.159 11.927 1.00 0.00 C ATOM 346 O ASN A 25 -13.610 -8.261 11.030 1.00 0.00 O ATOM 347 CB ASN A 25 -15.469 -10.182 12.985 1.00 0.00 C ATOM 348 CG ASN A 25 -15.037 -11.494 13.612 1.00 0.00 C ATOM 349 OD1 ASN A 25 -13.987 -11.574 14.249 1.00 0.00 O ATOM 350 ND2 ASN A 25 -15.848 -12.530 13.434 1.00 0.00 N ATOM 0 H ASN A 25 -15.367 -8.719 14.969 1.00 0.00 H new ATOM 0 HA ASN A 25 -13.426 -9.548 13.193 1.00 0.00 H new ATOM 0 HB2 ASN A 25 -16.400 -9.851 13.446 1.00 0.00 H new ATOM 0 HB3 ASN A 25 -15.675 -10.339 11.926 1.00 0.00 H new ATOM 0 HD21 ASN A 25 -15.610 -13.438 13.833 1.00 0.00 H new ATOM 0 HD22 ASN A 25 -16.709 -12.418 12.898 1.00 0.00 H new ATOM 357 N GLY A 26 -15.420 -7.254 11.909 1.00 0.00 N ATOM 358 CA GLY A 26 -15.545 -6.321 10.804 1.00 0.00 C ATOM 359 C GLY A 26 -14.416 -5.310 10.768 1.00 0.00 C ATOM 360 O GLY A 26 -13.819 -5.071 9.719 1.00 0.00 O ATOM 0 H GLY A 26 -16.124 -7.150 12.639 1.00 0.00 H new ATOM 0 HA2 GLY A 26 -15.563 -6.875 9.865 1.00 0.00 H new ATOM 0 HA3 GLY A 26 -16.497 -5.796 10.882 1.00 0.00 H new ATOM 364 N VAL A 27 -14.123 -4.712 11.919 1.00 0.00 N ATOM 365 CA VAL A 27 -13.059 -3.720 12.015 1.00 0.00 C ATOM 366 C VAL A 27 -11.721 -4.305 11.581 1.00 0.00 C ATOM 367 O VAL A 27 -10.988 -3.697 10.801 1.00 0.00 O ATOM 368 CB VAL A 27 -12.928 -3.176 13.450 1.00 0.00 C ATOM 369 CG1 VAL A 27 -11.949 -2.012 13.493 1.00 0.00 C ATOM 370 CG2 VAL A 27 -14.288 -2.759 13.989 1.00 0.00 C ATOM 0 H VAL A 27 -14.608 -4.897 12.797 1.00 0.00 H new ATOM 0 HA VAL A 27 -13.328 -2.902 11.347 1.00 0.00 H new ATOM 0 HB VAL A 27 -12.539 -3.971 14.086 1.00 0.00 H new ATOM 0 HG11 VAL A 27 -11.870 -1.641 14.515 1.00 0.00 H new ATOM 0 HG12 VAL A 27 -10.970 -2.347 13.152 1.00 0.00 H new ATOM 0 HG13 VAL A 27 -12.305 -1.213 12.843 1.00 0.00 H new ATOM 0 HG21 VAL A 27 -14.176 -2.377 15.004 1.00 0.00 H new ATOM 0 HG22 VAL A 27 -14.708 -1.980 13.353 1.00 0.00 H new ATOM 0 HG23 VAL A 27 -14.956 -3.620 13.997 1.00 0.00 H new ATOM 380 N LYS A 28 -11.407 -5.492 12.090 1.00 0.00 N ATOM 381 CA LYS A 28 -10.157 -6.163 11.753 1.00 0.00 C ATOM 382 C LYS A 28 -10.111 -6.517 10.270 1.00 0.00 C ATOM 383 O LYS A 28 -9.037 -6.593 9.673 1.00 0.00 O ATOM 384 CB LYS A 28 -9.992 -7.430 12.596 1.00 0.00 C ATOM 385 CG LYS A 28 -9.808 -7.154 14.079 1.00 0.00 C ATOM 386 CD LYS A 28 -8.507 -6.417 14.351 1.00 0.00 C ATOM 387 CE LYS A 28 -7.534 -7.277 15.142 1.00 0.00 C ATOM 388 NZ LYS A 28 -7.698 -7.093 16.611 1.00 0.00 N ATOM 0 H LYS A 28 -12.001 -6.009 12.738 1.00 0.00 H new ATOM 0 HA LYS A 28 -9.337 -5.479 11.970 1.00 0.00 H new ATOM 0 HB2 LYS A 28 -10.868 -8.064 12.459 1.00 0.00 H new ATOM 0 HB3 LYS A 28 -9.132 -7.991 12.230 1.00 0.00 H new ATOM 0 HG2 LYS A 28 -10.646 -6.562 14.447 1.00 0.00 H new ATOM 0 HG3 LYS A 28 -9.816 -8.095 14.629 1.00 0.00 H new ATOM 0 HD2 LYS A 28 -8.050 -6.123 13.406 1.00 0.00 H new ATOM 0 HD3 LYS A 28 -8.715 -5.500 14.903 1.00 0.00 H new ATOM 0 HE2 LYS A 28 -7.687 -8.326 14.888 1.00 0.00 H new ATOM 0 HE3 LYS A 28 -6.512 -7.026 14.856 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 -7.017 -7.696 17.115 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 -7.527 -6.097 16.857 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 -8.665 -7.357 16.888 1.00 0.00 H new ATOM 402 N LEU A 29 -11.283 -6.731 9.682 1.00 0.00 N ATOM 403 CA LEU A 29 -11.376 -7.075 8.267 1.00 0.00 C ATOM 404 C LEU A 29 -11.016 -5.880 7.391 1.00 0.00 C ATOM 405 O LEU A 29 -10.228 -6.001 6.452 1.00 0.00 O ATOM 406 CB LEU A 29 -12.788 -7.560 7.932 1.00 0.00 C ATOM 407 CG LEU A 29 -13.073 -9.037 8.207 1.00 0.00 C ATOM 408 CD1 LEU A 29 -14.570 -9.306 8.181 1.00 0.00 C ATOM 409 CD2 LEU A 29 -12.354 -9.917 7.195 1.00 0.00 C ATOM 0 H LEU A 29 -12.181 -6.673 10.162 1.00 0.00 H new ATOM 0 HA LEU A 29 -10.665 -7.877 8.066 1.00 0.00 H new ATOM 0 HB2 LEU A 29 -13.500 -6.961 8.500 1.00 0.00 H new ATOM 0 HB3 LEU A 29 -12.977 -7.365 6.876 1.00 0.00 H new ATOM 0 HG LEU A 29 -12.698 -9.280 9.201 1.00 0.00 H new ATOM 0 HD11 LEU A 29 -14.753 -10.362 8.379 1.00 0.00 H new ATOM 0 HD12 LEU A 29 -15.061 -8.703 8.945 1.00 0.00 H new ATOM 0 HD13 LEU A 29 -14.969 -9.046 7.201 1.00 0.00 H new ATOM 0 HD21 LEU A 29 -12.568 -10.965 7.406 1.00 0.00 H new ATOM 0 HD22 LEU A 29 -12.698 -9.672 6.190 1.00 0.00 H new ATOM 0 HD23 LEU A 29 -11.280 -9.746 7.262 1.00 0.00 H new ATOM 421 N ARG A 30 -11.596 -4.726 7.705 1.00 0.00 N ATOM 422 CA ARG A 30 -11.335 -3.509 6.946 1.00 0.00 C ATOM 423 C ARG A 30 -9.903 -3.029 7.165 1.00 0.00 C ATOM 424 O ARG A 30 -9.395 -2.197 6.413 1.00 0.00 O ATOM 425 CB ARG A 30 -12.320 -2.410 7.350 1.00 0.00 C ATOM 426 CG ARG A 30 -13.767 -2.742 7.028 1.00 0.00 C ATOM 427 CD ARG A 30 -14.519 -1.521 6.519 1.00 0.00 C ATOM 428 NE ARG A 30 -15.532 -1.068 7.467 1.00 0.00 N ATOM 429 CZ ARG A 30 -16.549 -0.281 7.135 1.00 0.00 C ATOM 430 NH1 ARG A 30 -16.688 0.137 5.885 1.00 0.00 N ATOM 431 NH2 ARG A 30 -17.431 0.089 8.055 1.00 0.00 N ATOM 0 H ARG A 30 -12.249 -4.608 8.479 1.00 0.00 H new ATOM 0 HA ARG A 30 -11.467 -3.735 5.888 1.00 0.00 H new ATOM 0 HB2 ARG A 30 -12.228 -2.226 8.420 1.00 0.00 H new ATOM 0 HB3 ARG A 30 -12.047 -1.485 6.843 1.00 0.00 H new ATOM 0 HG2 ARG A 30 -13.802 -3.531 6.277 1.00 0.00 H new ATOM 0 HG3 ARG A 30 -14.260 -3.129 7.920 1.00 0.00 H new ATOM 0 HD2 ARG A 30 -13.812 -0.713 6.330 1.00 0.00 H new ATOM 0 HD3 ARG A 30 -14.994 -1.759 5.567 1.00 0.00 H new ATOM 0 HE ARG A 30 -15.455 -1.372 8.437 1.00 0.00 H new ATOM 0 HH11 ARG A 30 -16.013 -0.146 5.175 1.00 0.00 H new ATOM 0 HH12 ARG A 30 -17.470 0.741 5.633 1.00 0.00 H new ATOM 0 HH21 ARG A 30 -17.328 -0.231 9.018 1.00 0.00 H new ATOM 0 HH22 ARG A 30 -18.212 0.693 7.799 1.00 0.00 H new ATOM 445 N ALA A 31 -9.258 -3.558 8.200 1.00 0.00 N ATOM 446 CA ALA A 31 -7.885 -3.184 8.517 1.00 0.00 C ATOM 447 C ALA A 31 -6.892 -4.144 7.870 1.00 0.00 C ATOM 448 O ALA A 31 -5.982 -3.722 7.157 1.00 0.00 O ATOM 449 CB ALA A 31 -7.683 -3.150 10.024 1.00 0.00 C ATOM 0 H ALA A 31 -9.664 -4.247 8.833 1.00 0.00 H new ATOM 0 HA ALA A 31 -7.703 -2.188 8.114 1.00 0.00 H new ATOM 0 HB1 ALA A 31 -6.654 -2.869 10.247 1.00 0.00 H new ATOM 0 HB2 ALA A 31 -8.362 -2.420 10.466 1.00 0.00 H new ATOM 0 HB3 ALA A 31 -7.889 -4.136 10.441 1.00 0.00 H new ATOM 455 N ASN A 32 -7.074 -5.436 8.123 1.00 0.00 N ATOM 456 CA ASN A 32 -6.192 -6.455 7.566 1.00 0.00 C ATOM 457 C ASN A 32 -6.540 -6.736 6.107 1.00 0.00 C ATOM 458 O ASN A 32 -5.799 -7.422 5.402 1.00 0.00 O ATOM 459 CB ASN A 32 -6.289 -7.745 8.382 1.00 0.00 C ATOM 460 CG ASN A 32 -5.899 -7.541 9.834 1.00 0.00 C ATOM 461 OD1 ASN A 32 -4.806 -7.061 10.133 1.00 0.00 O ATOM 462 ND2 ASN A 32 -6.795 -7.907 10.744 1.00 0.00 N ATOM 0 H ASN A 32 -7.824 -5.802 8.710 1.00 0.00 H new ATOM 0 HA ASN A 32 -5.170 -6.080 7.612 1.00 0.00 H new ATOM 0 HB2 ASN A 32 -7.309 -8.127 8.333 1.00 0.00 H new ATOM 0 HB3 ASN A 32 -5.643 -8.502 7.938 1.00 0.00 H new ATOM 0 HD21 ASN A 32 -6.589 -7.794 11.737 1.00 0.00 H new ATOM 0 HD22 ASN A 32 -7.689 -8.301 10.450 1.00 0.00 H new ATOM 469 N CYS A 33 -7.671 -6.201 5.660 1.00 0.00 N ATOM 470 CA CYS A 33 -8.118 -6.394 4.286 1.00 0.00 C ATOM 471 C CYS A 33 -8.771 -5.125 3.744 1.00 0.00 C ATOM 472 O CYS A 33 -9.951 -5.122 3.393 1.00 0.00 O ATOM 473 CB CYS A 33 -9.104 -7.561 4.207 1.00 0.00 C ATOM 474 SG CYS A 33 -8.641 -8.995 5.230 1.00 0.00 S ATOM 0 H CYS A 33 -8.295 -5.630 6.230 1.00 0.00 H new ATOM 0 HA CYS A 33 -7.245 -6.623 3.675 1.00 0.00 H new ATOM 0 HB2 CYS A 33 -10.090 -7.212 4.515 1.00 0.00 H new ATOM 0 HB3 CYS A 33 -9.189 -7.881 3.169 1.00 0.00 H new ATOM 479 N LYS A 34 -7.995 -4.049 3.678 1.00 0.00 N ATOM 480 CA LYS A 34 -8.495 -2.774 3.178 1.00 0.00 C ATOM 481 C LYS A 34 -8.971 -2.905 1.735 1.00 0.00 C ATOM 482 O LYS A 34 -9.741 -2.077 1.247 1.00 0.00 O ATOM 483 CB LYS A 34 -7.405 -1.703 3.272 1.00 0.00 C ATOM 484 CG LYS A 34 -6.678 -1.690 4.605 1.00 0.00 C ATOM 485 CD LYS A 34 -6.431 -0.271 5.091 1.00 0.00 C ATOM 486 CE LYS A 34 -6.516 -0.179 6.607 1.00 0.00 C ATOM 487 NZ LYS A 34 -5.451 0.698 7.169 1.00 0.00 N ATOM 0 H LYS A 34 -7.016 -4.034 3.965 1.00 0.00 H new ATOM 0 HA LYS A 34 -9.342 -2.476 3.796 1.00 0.00 H new ATOM 0 HB2 LYS A 34 -6.680 -1.863 2.474 1.00 0.00 H new ATOM 0 HB3 LYS A 34 -7.854 -0.724 3.103 1.00 0.00 H new ATOM 0 HG2 LYS A 34 -7.265 -2.233 5.346 1.00 0.00 H new ATOM 0 HG3 LYS A 34 -5.727 -2.213 4.507 1.00 0.00 H new ATOM 0 HD2 LYS A 34 -5.448 0.062 4.760 1.00 0.00 H new ATOM 0 HD3 LYS A 34 -7.163 0.401 4.643 1.00 0.00 H new ATOM 0 HE2 LYS A 34 -7.494 0.208 6.893 1.00 0.00 H new ATOM 0 HE3 LYS A 34 -6.430 -1.177 7.037 1.00 0.00 H new ATOM 0 HZ1 LYS A 34 -5.542 0.735 8.204 1.00 0.00 H new ATOM 0 HZ2 LYS A 34 -4.517 0.315 6.917 1.00 0.00 H new ATOM 0 HZ3 LYS A 34 -5.549 1.657 6.778 1.00 0.00 H new ATOM 501 N LYS A 35 -8.510 -3.950 1.057 1.00 0.00 N ATOM 502 CA LYS A 35 -8.890 -4.192 -0.330 1.00 0.00 C ATOM 503 C LYS A 35 -10.134 -5.071 -0.407 1.00 0.00 C ATOM 504 O LYS A 35 -11.140 -4.690 -1.007 1.00 0.00 O ATOM 505 CB LYS A 35 -7.738 -4.853 -1.089 1.00 0.00 C ATOM 506 CG LYS A 35 -7.869 -4.756 -2.599 1.00 0.00 C ATOM 507 CD LYS A 35 -7.597 -3.345 -3.093 1.00 0.00 C ATOM 508 CE LYS A 35 -8.751 -2.815 -3.929 1.00 0.00 C ATOM 509 NZ LYS A 35 -8.933 -3.597 -5.183 1.00 0.00 N ATOM 0 H LYS A 35 -7.872 -4.644 1.446 1.00 0.00 H new ATOM 0 HA LYS A 35 -9.116 -3.231 -0.791 1.00 0.00 H new ATOM 0 HB2 LYS A 35 -6.800 -4.390 -0.784 1.00 0.00 H new ATOM 0 HB3 LYS A 35 -7.682 -5.904 -0.804 1.00 0.00 H new ATOM 0 HG2 LYS A 35 -7.172 -5.448 -3.071 1.00 0.00 H new ATOM 0 HG3 LYS A 35 -8.872 -5.060 -2.898 1.00 0.00 H new ATOM 0 HD2 LYS A 35 -7.431 -2.686 -2.241 1.00 0.00 H new ATOM 0 HD3 LYS A 35 -6.683 -3.336 -3.686 1.00 0.00 H new ATOM 0 HE2 LYS A 35 -9.670 -2.849 -3.343 1.00 0.00 H new ATOM 0 HE3 LYS A 35 -8.570 -1.769 -4.176 1.00 0.00 H new ATOM 0 HZ1 LYS A 35 -9.598 -3.099 -5.809 1.00 0.00 H new ATOM 0 HZ2 LYS A 35 -8.017 -3.701 -5.664 1.00 0.00 H new ATOM 0 HZ3 LYS A 35 -9.312 -4.538 -4.953 1.00 0.00 H new ATOM 523 N THR A 36 -10.060 -6.249 0.205 1.00 0.00 N ATOM 524 CA THR A 36 -11.180 -7.181 0.205 1.00 0.00 C ATOM 525 C THR A 36 -12.465 -6.498 0.658 1.00 0.00 C ATOM 526 O THR A 36 -13.563 -6.894 0.266 1.00 0.00 O ATOM 527 CB THR A 36 -10.905 -8.389 1.121 1.00 0.00 C ATOM 528 OG1 THR A 36 -9.648 -8.985 0.781 1.00 0.00 O ATOM 529 CG2 THR A 36 -12.012 -9.425 0.998 1.00 0.00 C ATOM 0 H THR A 36 -9.236 -6.580 0.707 1.00 0.00 H new ATOM 0 HA THR A 36 -11.300 -7.530 -0.821 1.00 0.00 H new ATOM 0 HB THR A 36 -10.873 -8.035 2.152 1.00 0.00 H new ATOM 0 HG1 THR A 36 -8.920 -8.377 1.029 1.00 0.00 H new ATOM 0 HG21 THR A 36 -11.796 -10.268 1.654 1.00 0.00 H new ATOM 0 HG22 THR A 36 -12.963 -8.977 1.285 1.00 0.00 H new ATOM 0 HG23 THR A 36 -12.071 -9.773 -0.033 1.00 0.00 H new ATOM 537 N CYS A 37 -12.322 -5.468 1.486 1.00 0.00 N ATOM 538 CA CYS A 37 -13.471 -4.728 1.992 1.00 0.00 C ATOM 539 C CYS A 37 -13.776 -3.524 1.106 1.00 0.00 C ATOM 540 O CYS A 37 -14.919 -3.076 1.020 1.00 0.00 O ATOM 541 CB CYS A 37 -13.214 -4.266 3.428 1.00 0.00 C ATOM 542 SG CYS A 37 -13.029 -5.627 4.625 1.00 0.00 S ATOM 0 H CYS A 37 -11.421 -5.127 1.821 1.00 0.00 H new ATOM 0 HA CYS A 37 -14.334 -5.394 1.980 1.00 0.00 H new ATOM 0 HB2 CYS A 37 -12.311 -3.655 3.446 1.00 0.00 H new ATOM 0 HB3 CYS A 37 -14.038 -3.627 3.746 1.00 0.00 H new ATOM 547 N GLY A 38 -12.745 -3.003 0.448 1.00 0.00 N ATOM 548 CA GLY A 38 -12.923 -1.856 -0.423 1.00 0.00 C ATOM 549 C GLY A 38 -12.871 -0.542 0.331 1.00 0.00 C ATOM 550 O GLY A 38 -13.908 0.008 0.706 1.00 0.00 O ATOM 0 H GLY A 38 -11.789 -3.355 0.503 1.00 0.00 H new ATOM 0 HA2 GLY A 38 -12.148 -1.862 -1.190 1.00 0.00 H new ATOM 0 HA3 GLY A 38 -13.881 -1.939 -0.937 1.00 0.00 H new ATOM 554 N LEU A 39 -11.663 -0.038 0.557 1.00 0.00 N ATOM 555 CA LEU A 39 -11.481 1.220 1.273 1.00 0.00 C ATOM 556 C LEU A 39 -10.553 2.154 0.504 1.00 0.00 C ATOM 557 O LEU A 39 -10.254 3.260 0.956 1.00 0.00 O ATOM 558 CB LEU A 39 -10.915 0.956 2.670 1.00 0.00 C ATOM 559 CG LEU A 39 -11.835 0.212 3.638 1.00 0.00 C ATOM 560 CD1 LEU A 39 -11.025 -0.671 4.573 1.00 0.00 C ATOM 561 CD2 LEU A 39 -12.682 1.197 4.431 1.00 0.00 C ATOM 0 H LEU A 39 -10.795 -0.481 0.255 1.00 0.00 H new ATOM 0 HA LEU A 39 -12.454 1.701 1.367 1.00 0.00 H new ATOM 0 HB2 LEU A 39 -9.993 0.384 2.564 1.00 0.00 H new ATOM 0 HB3 LEU A 39 -10.647 1.913 3.118 1.00 0.00 H new ATOM 0 HG LEU A 39 -12.502 -0.426 3.058 1.00 0.00 H new ATOM 0 HD11 LEU A 39 -11.697 -1.192 5.254 1.00 0.00 H new ATOM 0 HD12 LEU A 39 -10.463 -1.400 3.989 1.00 0.00 H new ATOM 0 HD13 LEU A 39 -10.333 -0.055 5.147 1.00 0.00 H new ATOM 0 HD21 LEU A 39 -13.331 0.650 5.115 1.00 0.00 H new ATOM 0 HD22 LEU A 39 -12.031 1.860 5.000 1.00 0.00 H new ATOM 0 HD23 LEU A 39 -13.291 1.787 3.746 1.00 0.00 H new ATOM 573 N CYS A 40 -10.100 1.704 -0.661 1.00 0.00 N ATOM 574 CA CYS A 40 -9.208 2.500 -1.495 1.00 0.00 C ATOM 575 C CYS A 40 -9.943 3.699 -2.088 1.00 0.00 C ATOM 576 O CYS A 40 -9.417 4.392 -2.959 1.00 0.00 O ATOM 577 CB CYS A 40 -8.623 1.640 -2.618 1.00 0.00 C ATOM 578 SG CYS A 40 -7.987 0.026 -2.063 1.00 0.00 S ATOM 0 H CYS A 40 -10.336 0.791 -1.049 1.00 0.00 H new ATOM 0 HA CYS A 40 -8.396 2.868 -0.867 1.00 0.00 H new ATOM 0 HB2 CYS A 40 -9.392 1.476 -3.373 1.00 0.00 H new ATOM 0 HB3 CYS A 40 -7.815 2.191 -3.100 1.00 0.00 H new ATOM 0 HG CYS A 40 -7.158 -0.441 -2.948 1.00 0.00 H new