USER MOD reduce.3.24.130724 H: found=0, std=0, add=269, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 269 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 Set 1.1: A 31 ASN : amide:sc= -1.26 K(o=-0.12,f=-12!) USER MOD Set 1.2: A 33 LYS NZ :NH3+ -179:sc= 1.15 (180deg=0) USER MOD Single : A 1 ALA N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 2 THR OG1 : rot 180:sc= 0 USER MOD Single : A 7 SER OG : rot -53:sc= 0.266 USER MOD Single : A 9 THR OG1 : rot 56:sc= 0.402 USER MOD Single : A 12 ASN : amide:sc= 0.0246 K(o=0.025,f=-6.1!) USER MOD Single : A 13 HIS :FLIP no HD1:sc= -4.64 F(o=-8.6!,f=-4.6) USER MOD Single : A 14 SER OG : rot 180:sc= 0 USER MOD Single : A 19 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 25 ASN : amide:sc= -1.85! C(o=-1.9!,f=-5!) USER MOD Single : A 29 TYR OH : rot 180:sc= 0 USER MOD Single : A 40 ASN : amide:sc= 0.377 K(o=0.38,f=-3.9!) USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 -6.883 6.406 -1.392 1.00 0.00 N ATOM 2 CA ALA A 1 -7.538 7.521 -2.136 1.00 0.00 C ATOM 3 C ALA A 1 -6.418 8.400 -2.704 1.00 0.00 C ATOM 4 O ALA A 1 -6.126 8.336 -3.881 1.00 0.00 O ATOM 5 CB ALA A 1 -8.439 8.339 -1.174 1.00 0.00 C ATOM 0 H1 ALA A 1 -7.611 5.783 -0.989 1.00 0.00 H new ATOM 0 H2 ALA A 1 -6.282 5.861 -2.042 1.00 0.00 H new ATOM 0 H3 ALA A 1 -6.298 6.796 -0.626 1.00 0.00 H new ATOM 0 HA ALA A 1 -8.170 7.142 -2.939 1.00 0.00 H new ATOM 0 HB1 ALA A 1 -8.914 9.152 -1.723 1.00 0.00 H new ATOM 0 HB2 ALA A 1 -9.206 7.689 -0.752 1.00 0.00 H new ATOM 0 HB3 ALA A 1 -7.831 8.752 -0.369 1.00 0.00 H new ATOM 13 N THR A 2 -5.823 9.188 -1.845 1.00 0.00 N ATOM 14 CA THR A 2 -4.708 10.095 -2.252 1.00 0.00 C ATOM 15 C THR A 2 -3.514 9.743 -1.343 1.00 0.00 C ATOM 16 O THR A 2 -2.795 10.597 -0.859 1.00 0.00 O ATOM 17 CB THR A 2 -5.172 11.566 -2.053 1.00 0.00 C ATOM 18 OG1 THR A 2 -5.544 11.656 -0.683 1.00 0.00 O ATOM 19 CG2 THR A 2 -6.483 11.867 -2.810 1.00 0.00 C ATOM 0 H THR A 2 -6.069 9.241 -0.857 1.00 0.00 H new ATOM 0 HA THR A 2 -4.423 9.979 -3.298 1.00 0.00 H new ATOM 0 HB THR A 2 -4.380 12.236 -2.389 1.00 0.00 H new ATOM 0 HG1 THR A 2 -5.848 12.567 -0.486 1.00 0.00 H new ATOM 0 HG21 THR A 2 -6.770 12.905 -2.643 1.00 0.00 H new ATOM 0 HG22 THR A 2 -6.334 11.699 -3.877 1.00 0.00 H new ATOM 0 HG23 THR A 2 -7.273 11.210 -2.446 1.00 0.00 H new ATOM 27 N CYS A 3 -3.357 8.458 -1.156 1.00 0.00 N ATOM 28 CA CYS A 3 -2.265 7.887 -0.309 1.00 0.00 C ATOM 29 C CYS A 3 -1.718 6.727 -1.153 1.00 0.00 C ATOM 30 O CYS A 3 -1.619 5.591 -0.727 1.00 0.00 O ATOM 31 CB CYS A 3 -2.888 7.404 1.020 1.00 0.00 C ATOM 32 SG CYS A 3 -1.789 7.078 2.421 1.00 0.00 S ATOM 0 H CYS A 3 -3.966 7.753 -1.573 1.00 0.00 H new ATOM 0 HA CYS A 3 -1.472 8.587 -0.048 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -3.615 8.152 1.336 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -3.442 6.488 0.813 1.00 0.00 H new ATOM 37 N ASP A 4 -1.383 7.084 -2.363 1.00 0.00 N ATOM 38 CA ASP A 4 -0.836 6.111 -3.350 1.00 0.00 C ATOM 39 C ASP A 4 0.518 6.644 -3.849 1.00 0.00 C ATOM 40 O ASP A 4 0.601 7.267 -4.888 1.00 0.00 O ATOM 41 CB ASP A 4 -1.892 5.981 -4.482 1.00 0.00 C ATOM 42 CG ASP A 4 -3.223 5.412 -3.922 1.00 0.00 C ATOM 43 OD1 ASP A 4 -3.859 6.089 -3.120 1.00 0.00 O ATOM 44 OD2 ASP A 4 -3.534 4.307 -4.337 1.00 0.00 O ATOM 0 H ASP A 4 -1.469 8.037 -2.717 1.00 0.00 H new ATOM 0 HA ASP A 4 -0.656 5.122 -2.928 1.00 0.00 H new ATOM 0 HB2 ASP A 4 -2.069 6.956 -4.936 1.00 0.00 H new ATOM 0 HB3 ASP A 4 -1.513 5.328 -5.268 1.00 0.00 H new ATOM 49 N LEU A 5 1.537 6.372 -3.067 1.00 0.00 N ATOM 50 CA LEU A 5 2.937 6.816 -3.385 1.00 0.00 C ATOM 51 C LEU A 5 2.996 8.340 -3.620 1.00 0.00 C ATOM 52 O LEU A 5 3.609 8.806 -4.557 1.00 0.00 O ATOM 53 CB LEU A 5 3.425 6.043 -4.649 1.00 0.00 C ATOM 54 CG LEU A 5 3.516 4.509 -4.389 1.00 0.00 C ATOM 55 CD1 LEU A 5 3.694 3.798 -5.747 1.00 0.00 C ATOM 56 CD2 LEU A 5 4.765 4.186 -3.526 1.00 0.00 C ATOM 0 H LEU A 5 1.455 5.846 -2.197 1.00 0.00 H new ATOM 0 HA LEU A 5 3.590 6.595 -2.541 1.00 0.00 H new ATOM 0 HB2 LEU A 5 2.742 6.232 -5.477 1.00 0.00 H new ATOM 0 HB3 LEU A 5 4.403 6.419 -4.951 1.00 0.00 H new ATOM 0 HG LEU A 5 2.613 4.179 -3.875 1.00 0.00 H new ATOM 0 HD11 LEU A 5 3.760 2.722 -5.588 1.00 0.00 H new ATOM 0 HD12 LEU A 5 2.840 4.019 -6.388 1.00 0.00 H new ATOM 0 HD13 LEU A 5 4.608 4.151 -6.225 1.00 0.00 H new ATOM 0 HD21 LEU A 5 4.818 3.111 -3.351 1.00 0.00 H new ATOM 0 HD22 LEU A 5 5.663 4.513 -4.049 1.00 0.00 H new ATOM 0 HD23 LEU A 5 4.692 4.706 -2.571 1.00 0.00 H new ATOM 68 N LEU A 6 2.346 9.049 -2.726 1.00 0.00 N ATOM 69 CA LEU A 6 2.248 10.554 -2.725 1.00 0.00 C ATOM 70 C LEU A 6 2.945 11.292 -3.893 1.00 0.00 C ATOM 71 O LEU A 6 2.291 11.641 -4.856 1.00 0.00 O ATOM 72 CB LEU A 6 2.820 11.065 -1.372 1.00 0.00 C ATOM 73 CG LEU A 6 2.069 10.445 -0.150 1.00 0.00 C ATOM 74 CD1 LEU A 6 2.758 10.931 1.137 1.00 0.00 C ATOM 75 CD2 LEU A 6 0.590 10.907 -0.100 1.00 0.00 C ATOM 0 H LEU A 6 1.847 8.619 -1.947 1.00 0.00 H new ATOM 0 HA LEU A 6 1.191 10.784 -2.862 1.00 0.00 H new ATOM 0 HB2 LEU A 6 3.880 10.818 -1.310 1.00 0.00 H new ATOM 0 HB3 LEU A 6 2.743 12.152 -1.332 1.00 0.00 H new ATOM 0 HG LEU A 6 2.096 9.359 -0.243 1.00 0.00 H new ATOM 0 HD11 LEU A 6 2.249 10.509 2.004 1.00 0.00 H new ATOM 0 HD12 LEU A 6 3.799 10.609 1.136 1.00 0.00 H new ATOM 0 HD13 LEU A 6 2.714 12.019 1.184 1.00 0.00 H new ATOM 0 HD21 LEU A 6 0.097 10.457 0.762 1.00 0.00 H new ATOM 0 HD22 LEU A 6 0.551 11.993 -0.015 1.00 0.00 H new ATOM 0 HD23 LEU A 6 0.081 10.596 -1.012 1.00 0.00 H new ATOM 87 N SER A 7 4.236 11.507 -3.781 1.00 0.00 N ATOM 88 CA SER A 7 4.998 12.214 -4.864 1.00 0.00 C ATOM 89 C SER A 7 6.248 11.377 -5.199 1.00 0.00 C ATOM 90 O SER A 7 7.341 11.884 -5.365 1.00 0.00 O ATOM 91 CB SER A 7 5.376 13.620 -4.339 1.00 0.00 C ATOM 92 OG SER A 7 5.888 14.298 -5.478 1.00 0.00 O ATOM 0 H SER A 7 4.799 11.221 -2.980 1.00 0.00 H new ATOM 0 HA SER A 7 4.408 12.328 -5.773 1.00 0.00 H new ATOM 0 HB2 SER A 7 4.509 14.136 -3.926 1.00 0.00 H new ATOM 0 HB3 SER A 7 6.120 13.561 -3.545 1.00 0.00 H new ATOM 0 HG SER A 7 6.598 13.760 -5.887 1.00 0.00 H new ATOM 98 N GLY A 8 6.026 10.092 -5.278 1.00 0.00 N ATOM 99 CA GLY A 8 7.107 9.116 -5.592 1.00 0.00 C ATOM 100 C GLY A 8 7.651 8.555 -4.277 1.00 0.00 C ATOM 101 O GLY A 8 7.344 7.448 -3.879 1.00 0.00 O ATOM 0 H GLY A 8 5.110 9.667 -5.133 1.00 0.00 H new ATOM 0 HA2 GLY A 8 6.720 8.311 -6.216 1.00 0.00 H new ATOM 0 HA3 GLY A 8 7.904 9.602 -6.155 1.00 0.00 H new ATOM 105 N THR A 9 8.450 9.380 -3.649 1.00 0.00 N ATOM 106 CA THR A 9 9.098 9.040 -2.347 1.00 0.00 C ATOM 107 C THR A 9 8.666 10.044 -1.262 1.00 0.00 C ATOM 108 O THR A 9 9.408 10.934 -0.889 1.00 0.00 O ATOM 109 CB THR A 9 10.637 9.068 -2.551 1.00 0.00 C ATOM 110 OG1 THR A 9 10.914 10.350 -3.100 1.00 0.00 O ATOM 111 CG2 THR A 9 11.087 8.086 -3.647 1.00 0.00 C ATOM 0 H THR A 9 8.687 10.308 -3.999 1.00 0.00 H new ATOM 0 HA THR A 9 8.792 8.047 -2.017 1.00 0.00 H new ATOM 0 HB THR A 9 11.128 8.829 -1.608 1.00 0.00 H new ATOM 0 HG1 THR A 9 10.565 11.044 -2.502 1.00 0.00 H new ATOM 0 HG21 THR A 9 12.170 8.136 -3.758 1.00 0.00 H new ATOM 0 HG22 THR A 9 10.798 7.073 -3.369 1.00 0.00 H new ATOM 0 HG23 THR A 9 10.612 8.352 -4.591 1.00 0.00 H new ATOM 119 N GLY A 10 7.459 9.861 -0.788 1.00 0.00 N ATOM 120 CA GLY A 10 6.906 10.762 0.272 1.00 0.00 C ATOM 121 C GLY A 10 7.004 10.048 1.619 1.00 0.00 C ATOM 122 O GLY A 10 7.697 10.512 2.503 1.00 0.00 O ATOM 0 H GLY A 10 6.827 9.120 -1.092 1.00 0.00 H new ATOM 0 HA2 GLY A 10 7.462 11.699 0.299 1.00 0.00 H new ATOM 0 HA3 GLY A 10 5.868 11.013 0.052 1.00 0.00 H new ATOM 126 N ILE A 11 6.307 8.945 1.739 1.00 0.00 N ATOM 127 CA ILE A 11 6.333 8.157 3.017 1.00 0.00 C ATOM 128 C ILE A 11 6.827 6.718 2.776 1.00 0.00 C ATOM 129 O ILE A 11 7.294 6.079 3.697 1.00 0.00 O ATOM 130 CB ILE A 11 4.888 8.183 3.642 1.00 0.00 C ATOM 131 CG1 ILE A 11 3.783 7.575 2.723 1.00 0.00 C ATOM 132 CG2 ILE A 11 4.523 9.645 3.996 1.00 0.00 C ATOM 133 CD1 ILE A 11 3.654 6.062 2.967 1.00 0.00 C ATOM 0 H ILE A 11 5.718 8.552 1.005 1.00 0.00 H new ATOM 0 HA ILE A 11 7.037 8.607 3.717 1.00 0.00 H new ATOM 0 HB ILE A 11 4.919 7.552 4.530 1.00 0.00 H new ATOM 0 HG12 ILE A 11 2.829 8.064 2.919 1.00 0.00 H new ATOM 0 HG13 ILE A 11 4.028 7.761 1.677 1.00 0.00 H new ATOM 0 HG21 ILE A 11 3.524 9.676 4.430 1.00 0.00 H new ATOM 0 HG22 ILE A 11 5.243 10.036 4.715 1.00 0.00 H new ATOM 0 HG23 ILE A 11 4.545 10.254 3.093 1.00 0.00 H new ATOM 0 HD11 ILE A 11 2.879 5.654 2.318 1.00 0.00 H new ATOM 0 HD12 ILE A 11 4.605 5.576 2.748 1.00 0.00 H new ATOM 0 HD13 ILE A 11 3.387 5.883 4.008 1.00 0.00 H new ATOM 145 N ASN A 12 6.694 6.264 1.550 1.00 0.00 N ATOM 146 CA ASN A 12 7.111 4.895 1.085 1.00 0.00 C ATOM 147 C ASN A 12 6.006 3.874 1.345 1.00 0.00 C ATOM 148 O ASN A 12 5.685 3.576 2.477 1.00 0.00 O ATOM 149 CB ASN A 12 8.409 4.391 1.801 1.00 0.00 C ATOM 150 CG ASN A 12 8.900 3.105 1.103 1.00 0.00 C ATOM 151 OD1 ASN A 12 8.245 2.078 1.099 1.00 0.00 O ATOM 152 ND2 ASN A 12 10.055 3.119 0.496 1.00 0.00 N ATOM 0 H ASN A 12 6.285 6.827 0.804 1.00 0.00 H new ATOM 0 HA ASN A 12 7.307 4.987 0.017 1.00 0.00 H new ATOM 0 HB2 ASN A 12 9.182 5.159 1.763 1.00 0.00 H new ATOM 0 HB3 ASN A 12 8.206 4.194 2.854 1.00 0.00 H new ATOM 0 HD21 ASN A 12 10.396 2.279 0.028 1.00 0.00 H new ATOM 0 HD22 ASN A 12 10.617 3.970 0.489 1.00 0.00 H new ATOM 159 N HIS A 13 5.462 3.365 0.274 1.00 0.00 N ATOM 160 CA HIS A 13 4.365 2.353 0.377 1.00 0.00 C ATOM 161 C HIS A 13 4.979 0.996 -0.005 1.00 0.00 C ATOM 162 O HIS A 13 4.497 -0.039 0.410 1.00 0.00 O ATOM 163 CB HIS A 13 3.211 2.721 -0.596 1.00 0.00 C ATOM 164 CG HIS A 13 2.725 4.169 -0.359 1.00 0.00 C ATOM 165 ND1 HIS A 13 3.448 5.363 -0.353 1.00 0.00 N flip ATOM 166 CD2 HIS A 13 1.485 4.516 -0.119 1.00 0.00 C flip ATOM 167 CE1 HIS A 13 2.578 6.304 -0.113 1.00 0.00 C flip ATOM 168 NE2 HIS A 13 1.390 5.805 0.031 1.00 0.00 N flip ATOM 0 H HIS A 13 5.732 3.608 -0.679 1.00 0.00 H new ATOM 0 HA HIS A 13 3.949 2.320 1.384 1.00 0.00 H new ATOM 0 HB2 HIS A 13 3.551 2.612 -1.626 1.00 0.00 H new ATOM 0 HB3 HIS A 13 2.381 2.028 -0.459 1.00 0.00 H new ATOM 0 HD2 HIS A 13 0.656 3.827 -0.055 1.00 0.00 H new ATOM 0 HE1 HIS A 13 2.815 7.355 -0.044 1.00 0.00 H new ATOM 0 HE2 HIS A 13 0.536 6.328 0.226 1.00 0.00 H new ATOM 177 N SER A 14 6.023 1.053 -0.804 1.00 0.00 N ATOM 178 CA SER A 14 6.757 -0.172 -1.275 1.00 0.00 C ATOM 179 C SER A 14 6.843 -1.237 -0.162 1.00 0.00 C ATOM 180 O SER A 14 6.510 -2.384 -0.381 1.00 0.00 O ATOM 181 CB SER A 14 8.175 0.242 -1.728 1.00 0.00 C ATOM 182 OG SER A 14 8.712 -0.953 -2.278 1.00 0.00 O ATOM 0 H SER A 14 6.409 1.927 -1.160 1.00 0.00 H new ATOM 0 HA SER A 14 6.211 -0.613 -2.109 1.00 0.00 H new ATOM 0 HB2 SER A 14 8.142 1.044 -2.466 1.00 0.00 H new ATOM 0 HB3 SER A 14 8.774 0.603 -0.892 1.00 0.00 H new ATOM 0 HG SER A 14 9.623 -0.785 -2.598 1.00 0.00 H new ATOM 188 N ALA A 15 7.302 -0.822 0.996 1.00 0.00 N ATOM 189 CA ALA A 15 7.429 -1.753 2.171 1.00 0.00 C ATOM 190 C ALA A 15 6.195 -2.677 2.276 1.00 0.00 C ATOM 191 O ALA A 15 6.289 -3.892 2.299 1.00 0.00 O ATOM 192 CB ALA A 15 7.571 -0.907 3.446 1.00 0.00 C ATOM 0 H ALA A 15 7.599 0.136 1.182 1.00 0.00 H new ATOM 0 HA ALA A 15 8.306 -2.387 2.042 1.00 0.00 H new ATOM 0 HB1 ALA A 15 7.664 -1.564 4.310 1.00 0.00 H new ATOM 0 HB2 ALA A 15 8.459 -0.280 3.369 1.00 0.00 H new ATOM 0 HB3 ALA A 15 6.690 -0.276 3.564 1.00 0.00 H new ATOM 198 N CYS A 16 5.056 -2.035 2.324 1.00 0.00 N ATOM 199 CA CYS A 16 3.758 -2.764 2.425 1.00 0.00 C ATOM 200 C CYS A 16 3.531 -3.537 1.121 1.00 0.00 C ATOM 201 O CYS A 16 3.162 -4.694 1.143 1.00 0.00 O ATOM 202 CB CYS A 16 2.631 -1.742 2.652 1.00 0.00 C ATOM 203 SG CYS A 16 2.677 -0.779 4.184 1.00 0.00 S ATOM 0 H CYS A 16 4.971 -1.019 2.297 1.00 0.00 H new ATOM 0 HA CYS A 16 3.770 -3.466 3.259 1.00 0.00 H new ATOM 0 HB2 CYS A 16 2.636 -1.044 1.815 1.00 0.00 H new ATOM 0 HB3 CYS A 16 1.681 -2.275 2.617 1.00 0.00 H new ATOM 208 N ALA A 17 3.753 -2.868 0.017 1.00 0.00 N ATOM 209 CA ALA A 17 3.571 -3.513 -1.326 1.00 0.00 C ATOM 210 C ALA A 17 4.194 -4.918 -1.322 1.00 0.00 C ATOM 211 O ALA A 17 3.522 -5.884 -1.609 1.00 0.00 O ATOM 212 CB ALA A 17 4.244 -2.660 -2.420 1.00 0.00 C ATOM 0 H ALA A 17 4.055 -1.894 -0.014 1.00 0.00 H new ATOM 0 HA ALA A 17 2.504 -3.589 -1.534 1.00 0.00 H new ATOM 0 HB1 ALA A 17 4.106 -3.137 -3.390 1.00 0.00 H new ATOM 0 HB2 ALA A 17 3.793 -1.668 -2.436 1.00 0.00 H new ATOM 0 HB3 ALA A 17 5.309 -2.571 -2.208 1.00 0.00 H new ATOM 218 N ALA A 18 5.462 -4.987 -0.997 1.00 0.00 N ATOM 219 CA ALA A 18 6.195 -6.296 -0.950 1.00 0.00 C ATOM 220 C ALA A 18 5.354 -7.311 -0.161 1.00 0.00 C ATOM 221 O ALA A 18 4.984 -8.353 -0.667 1.00 0.00 O ATOM 222 CB ALA A 18 7.554 -6.078 -0.268 1.00 0.00 C ATOM 0 H ALA A 18 6.033 -4.176 -0.757 1.00 0.00 H new ATOM 0 HA ALA A 18 6.359 -6.680 -1.957 1.00 0.00 H new ATOM 0 HB1 ALA A 18 8.097 -7.023 -0.228 1.00 0.00 H new ATOM 0 HB2 ALA A 18 8.134 -5.350 -0.836 1.00 0.00 H new ATOM 0 HB3 ALA A 18 7.397 -5.706 0.745 1.00 0.00 H new ATOM 228 N HIS A 19 5.085 -6.954 1.072 1.00 0.00 N ATOM 229 CA HIS A 19 4.268 -7.821 1.985 1.00 0.00 C ATOM 230 C HIS A 19 3.046 -8.394 1.225 1.00 0.00 C ATOM 231 O HIS A 19 2.804 -9.588 1.196 1.00 0.00 O ATOM 232 CB HIS A 19 3.837 -6.944 3.181 1.00 0.00 C ATOM 233 CG HIS A 19 3.052 -7.761 4.205 1.00 0.00 C ATOM 234 ND1 HIS A 19 3.541 -8.763 4.886 1.00 0.00 N ATOM 235 CD2 HIS A 19 1.729 -7.624 4.611 1.00 0.00 C ATOM 236 CE1 HIS A 19 2.637 -9.255 5.676 1.00 0.00 C ATOM 237 NE2 HIS A 19 1.549 -8.564 5.503 1.00 0.00 N ATOM 0 H HIS A 19 5.403 -6.081 1.494 1.00 0.00 H new ATOM 0 HA HIS A 19 4.844 -8.674 2.342 1.00 0.00 H new ATOM 0 HB2 HIS A 19 4.718 -6.511 3.655 1.00 0.00 H new ATOM 0 HB3 HIS A 19 3.225 -6.115 2.826 1.00 0.00 H new ATOM 0 HD2 HIS A 19 1.007 -6.899 4.265 1.00 0.00 H new ATOM 0 HE1 HIS A 19 2.765 -10.086 6.353 1.00 0.00 H new ATOM 0 HE2 HIS A 19 0.672 -8.732 5.997 1.00 0.00 H new ATOM 246 N CYS A 20 2.313 -7.488 0.627 1.00 0.00 N ATOM 247 CA CYS A 20 1.092 -7.857 -0.159 1.00 0.00 C ATOM 248 C CYS A 20 1.440 -8.831 -1.307 1.00 0.00 C ATOM 249 O CYS A 20 0.850 -9.888 -1.415 1.00 0.00 O ATOM 250 CB CYS A 20 0.473 -6.573 -0.717 1.00 0.00 C ATOM 251 SG CYS A 20 0.028 -5.282 0.470 1.00 0.00 S ATOM 0 H CYS A 20 2.513 -6.488 0.650 1.00 0.00 H new ATOM 0 HA CYS A 20 0.381 -8.365 0.493 1.00 0.00 H new ATOM 0 HB2 CYS A 20 1.173 -6.145 -1.434 1.00 0.00 H new ATOM 0 HB3 CYS A 20 -0.425 -6.845 -1.272 1.00 0.00 H new ATOM 256 N LEU A 21 2.377 -8.439 -2.141 1.00 0.00 N ATOM 257 CA LEU A 21 2.823 -9.292 -3.299 1.00 0.00 C ATOM 258 C LEU A 21 2.912 -10.758 -2.868 1.00 0.00 C ATOM 259 O LEU A 21 2.352 -11.621 -3.515 1.00 0.00 O ATOM 260 CB LEU A 21 4.209 -8.778 -3.801 1.00 0.00 C ATOM 261 CG LEU A 21 4.080 -7.812 -5.021 1.00 0.00 C ATOM 262 CD1 LEU A 21 3.654 -8.596 -6.286 1.00 0.00 C ATOM 263 CD2 LEU A 21 3.058 -6.679 -4.754 1.00 0.00 C ATOM 0 H LEU A 21 2.863 -7.545 -2.068 1.00 0.00 H new ATOM 0 HA LEU A 21 2.099 -9.223 -4.111 1.00 0.00 H new ATOM 0 HB2 LEU A 21 4.719 -8.264 -2.987 1.00 0.00 H new ATOM 0 HB3 LEU A 21 4.830 -9.629 -4.079 1.00 0.00 H new ATOM 0 HG LEU A 21 5.059 -7.360 -5.178 1.00 0.00 H new ATOM 0 HD11 LEU A 21 3.568 -7.909 -7.128 1.00 0.00 H new ATOM 0 HD12 LEU A 21 4.402 -9.356 -6.512 1.00 0.00 H new ATOM 0 HD13 LEU A 21 2.691 -9.076 -6.110 1.00 0.00 H new ATOM 0 HD21 LEU A 21 2.998 -6.029 -5.627 1.00 0.00 H new ATOM 0 HD22 LEU A 21 2.078 -7.112 -4.557 1.00 0.00 H new ATOM 0 HD23 LEU A 21 3.378 -6.097 -3.890 1.00 0.00 H new ATOM 275 N LEU A 22 3.626 -10.968 -1.783 1.00 0.00 N ATOM 276 CA LEU A 22 3.812 -12.346 -1.211 1.00 0.00 C ATOM 277 C LEU A 22 2.457 -13.068 -1.168 1.00 0.00 C ATOM 278 O LEU A 22 2.299 -14.101 -1.791 1.00 0.00 O ATOM 279 CB LEU A 22 4.395 -12.254 0.226 1.00 0.00 C ATOM 280 CG LEU A 22 5.755 -11.504 0.234 1.00 0.00 C ATOM 281 CD1 LEU A 22 6.252 -11.360 1.688 1.00 0.00 C ATOM 282 CD2 LEU A 22 6.816 -12.270 -0.591 1.00 0.00 C ATOM 0 H LEU A 22 4.096 -10.229 -1.260 1.00 0.00 H new ATOM 0 HA LEU A 22 4.506 -12.902 -1.841 1.00 0.00 H new ATOM 0 HB2 LEU A 22 3.688 -11.738 0.876 1.00 0.00 H new ATOM 0 HB3 LEU A 22 4.527 -13.257 0.632 1.00 0.00 H new ATOM 0 HG LEU A 22 5.608 -10.521 -0.214 1.00 0.00 H new ATOM 0 HD11 LEU A 22 7.207 -10.834 1.696 1.00 0.00 H new ATOM 0 HD12 LEU A 22 5.522 -10.796 2.268 1.00 0.00 H new ATOM 0 HD13 LEU A 22 6.379 -12.349 2.129 1.00 0.00 H new ATOM 0 HD21 LEU A 22 7.759 -11.723 -0.569 1.00 0.00 H new ATOM 0 HD22 LEU A 22 6.962 -13.262 -0.164 1.00 0.00 H new ATOM 0 HD23 LEU A 22 6.476 -12.365 -1.622 1.00 0.00 H new ATOM 294 N ARG A 23 1.532 -12.497 -0.426 1.00 0.00 N ATOM 295 CA ARG A 23 0.157 -13.102 -0.310 1.00 0.00 C ATOM 296 C ARG A 23 -0.383 -13.452 -1.706 1.00 0.00 C ATOM 297 O ARG A 23 -0.900 -14.528 -1.934 1.00 0.00 O ATOM 298 CB ARG A 23 -0.808 -12.098 0.380 1.00 0.00 C ATOM 299 CG ARG A 23 -0.716 -12.165 1.921 1.00 0.00 C ATOM 300 CD ARG A 23 -1.254 -13.538 2.397 1.00 0.00 C ATOM 301 NE ARG A 23 -1.571 -13.450 3.857 1.00 0.00 N ATOM 302 CZ ARG A 23 -2.808 -13.590 4.249 1.00 0.00 C ATOM 303 NH1 ARG A 23 -3.668 -12.671 3.915 1.00 0.00 N ATOM 304 NH2 ARG A 23 -3.133 -14.639 4.953 1.00 0.00 N ATOM 0 H ARG A 23 1.668 -11.637 0.105 1.00 0.00 H new ATOM 0 HA ARG A 23 0.223 -14.010 0.289 1.00 0.00 H new ATOM 0 HB2 ARG A 23 -0.576 -11.086 0.048 1.00 0.00 H new ATOM 0 HB3 ARG A 23 -1.831 -12.308 0.069 1.00 0.00 H new ATOM 0 HG2 ARG A 23 0.317 -12.033 2.243 1.00 0.00 H new ATOM 0 HG3 ARG A 23 -1.295 -11.357 2.369 1.00 0.00 H new ATOM 0 HD2 ARG A 23 -2.146 -13.811 1.833 1.00 0.00 H new ATOM 0 HD3 ARG A 23 -0.513 -14.317 2.218 1.00 0.00 H new ATOM 0 HE ARG A 23 -0.830 -13.283 4.537 1.00 0.00 H new ATOM 0 HH11 ARG A 23 -3.368 -11.869 3.361 1.00 0.00 H new ATOM 0 HH12 ARG A 23 -4.642 -12.754 4.207 1.00 0.00 H new ATOM 0 HH21 ARG A 23 -2.425 -15.334 5.189 1.00 0.00 H new ATOM 0 HH22 ARG A 23 -4.095 -14.764 5.268 1.00 0.00 H new ATOM 318 N GLY A 24 -0.232 -12.495 -2.584 1.00 0.00 N ATOM 319 CA GLY A 24 -0.686 -12.637 -4.003 1.00 0.00 C ATOM 320 C GLY A 24 -1.567 -11.473 -4.452 1.00 0.00 C ATOM 321 O GLY A 24 -2.618 -11.673 -5.030 1.00 0.00 O ATOM 0 H GLY A 24 0.199 -11.595 -2.372 1.00 0.00 H new ATOM 0 HA2 GLY A 24 0.185 -12.703 -4.655 1.00 0.00 H new ATOM 0 HA3 GLY A 24 -1.238 -13.570 -4.113 1.00 0.00 H new ATOM 325 N ASN A 25 -1.095 -10.287 -4.167 1.00 0.00 N ATOM 326 CA ASN A 25 -1.818 -9.023 -4.532 1.00 0.00 C ATOM 327 C ASN A 25 -0.866 -8.165 -5.386 1.00 0.00 C ATOM 328 O ASN A 25 0.257 -8.565 -5.620 1.00 0.00 O ATOM 329 CB ASN A 25 -2.212 -8.288 -3.228 1.00 0.00 C ATOM 330 CG ASN A 25 -3.281 -9.042 -2.405 1.00 0.00 C ATOM 331 OD1 ASN A 25 -3.691 -8.578 -1.362 1.00 0.00 O ATOM 332 ND2 ASN A 25 -3.775 -10.185 -2.796 1.00 0.00 N ATOM 0 H ASN A 25 -0.211 -10.134 -3.681 1.00 0.00 H new ATOM 0 HA ASN A 25 -2.725 -9.227 -5.102 1.00 0.00 H new ATOM 0 HB2 ASN A 25 -1.322 -8.148 -2.614 1.00 0.00 H new ATOM 0 HB3 ASN A 25 -2.587 -7.295 -3.477 1.00 0.00 H new ATOM 0 HD21 ASN A 25 -4.481 -10.656 -2.230 1.00 0.00 H new ATOM 0 HD22 ASN A 25 -3.455 -10.607 -3.668 1.00 0.00 H new ATOM 339 N ARG A 26 -1.323 -7.020 -5.835 1.00 0.00 N ATOM 340 CA ARG A 26 -0.448 -6.132 -6.675 1.00 0.00 C ATOM 341 C ARG A 26 -0.736 -4.637 -6.450 1.00 0.00 C ATOM 342 O ARG A 26 -0.414 -3.810 -7.283 1.00 0.00 O ATOM 343 CB ARG A 26 -0.644 -6.476 -8.192 1.00 0.00 C ATOM 344 CG ARG A 26 -2.136 -6.476 -8.627 1.00 0.00 C ATOM 345 CD ARG A 26 -2.726 -7.898 -8.501 1.00 0.00 C ATOM 346 NE ARG A 26 -4.139 -7.866 -8.994 1.00 0.00 N ATOM 347 CZ ARG A 26 -4.487 -8.484 -10.090 1.00 0.00 C ATOM 348 NH1 ARG A 26 -4.063 -9.697 -10.313 1.00 0.00 N ATOM 349 NH2 ARG A 26 -5.255 -7.835 -10.915 1.00 0.00 N ATOM 0 H ARG A 26 -2.261 -6.660 -5.658 1.00 0.00 H new ATOM 0 HA ARG A 26 0.583 -6.318 -6.372 1.00 0.00 H new ATOM 0 HB2 ARG A 26 -0.095 -5.754 -8.796 1.00 0.00 H new ATOM 0 HB3 ARG A 26 -0.212 -7.456 -8.395 1.00 0.00 H new ATOM 0 HG2 ARG A 26 -2.704 -5.782 -8.007 1.00 0.00 H new ATOM 0 HG3 ARG A 26 -2.223 -6.128 -9.656 1.00 0.00 H new ATOM 0 HD2 ARG A 26 -2.137 -8.607 -9.083 1.00 0.00 H new ATOM 0 HD3 ARG A 26 -2.693 -8.232 -7.464 1.00 0.00 H new ATOM 0 HE ARG A 26 -4.843 -7.352 -8.464 1.00 0.00 H new ATOM 0 HH11 ARG A 26 -3.461 -10.160 -9.632 1.00 0.00 H new ATOM 0 HH12 ARG A 26 -4.333 -10.183 -11.168 1.00 0.00 H new ATOM 0 HH21 ARG A 26 -5.557 -6.887 -10.692 1.00 0.00 H new ATOM 0 HH22 ARG A 26 -5.555 -8.274 -11.785 1.00 0.00 H new ATOM 363 N GLY A 27 -1.333 -4.336 -5.327 1.00 0.00 N ATOM 364 CA GLY A 27 -1.674 -2.923 -4.970 1.00 0.00 C ATOM 365 C GLY A 27 -1.144 -2.601 -3.573 1.00 0.00 C ATOM 366 O GLY A 27 -1.782 -2.957 -2.606 1.00 0.00 O ATOM 0 H GLY A 27 -1.605 -5.024 -4.625 1.00 0.00 H new ATOM 0 HA2 GLY A 27 -1.241 -2.239 -5.700 1.00 0.00 H new ATOM 0 HA3 GLY A 27 -2.754 -2.781 -5.001 1.00 0.00 H new ATOM 370 N GLY A 28 -0.011 -1.950 -3.503 1.00 0.00 N ATOM 371 CA GLY A 28 0.597 -1.589 -2.182 1.00 0.00 C ATOM 372 C GLY A 28 0.472 -0.091 -1.908 1.00 0.00 C ATOM 373 O GLY A 28 1.427 0.643 -2.082 1.00 0.00 O ATOM 0 H GLY A 28 0.527 -1.648 -4.315 1.00 0.00 H new ATOM 0 HA2 GLY A 28 0.105 -2.149 -1.387 1.00 0.00 H new ATOM 0 HA3 GLY A 28 1.648 -1.877 -2.171 1.00 0.00 H new ATOM 377 N TYR A 29 -0.703 0.307 -1.489 1.00 0.00 N ATOM 378 CA TYR A 29 -0.975 1.749 -1.181 1.00 0.00 C ATOM 379 C TYR A 29 -1.647 1.821 0.199 1.00 0.00 C ATOM 380 O TYR A 29 -1.789 0.812 0.858 1.00 0.00 O ATOM 381 CB TYR A 29 -1.913 2.346 -2.270 1.00 0.00 C ATOM 382 CG TYR A 29 -3.387 1.927 -2.088 1.00 0.00 C ATOM 383 CD1 TYR A 29 -3.795 0.608 -2.170 1.00 0.00 C ATOM 384 CD2 TYR A 29 -4.337 2.902 -1.835 1.00 0.00 C ATOM 385 CE1 TYR A 29 -5.124 0.281 -2.005 1.00 0.00 C ATOM 386 CE2 TYR A 29 -5.665 2.572 -1.673 1.00 0.00 C ATOM 387 CZ TYR A 29 -6.066 1.257 -1.755 1.00 0.00 C ATOM 388 OH TYR A 29 -7.398 0.929 -1.587 1.00 0.00 O ATOM 0 H TYR A 29 -1.499 -0.314 -1.344 1.00 0.00 H new ATOM 0 HA TYR A 29 -0.048 2.323 -1.173 1.00 0.00 H new ATOM 0 HB2 TYR A 29 -1.844 3.434 -2.245 1.00 0.00 H new ATOM 0 HB3 TYR A 29 -1.569 2.027 -3.254 1.00 0.00 H new ATOM 0 HD1 TYR A 29 -3.070 -0.168 -2.364 1.00 0.00 H new ATOM 0 HD2 TYR A 29 -4.033 3.936 -1.764 1.00 0.00 H new ATOM 0 HE1 TYR A 29 -5.431 -0.752 -2.072 1.00 0.00 H new ATOM 0 HE2 TYR A 29 -6.393 3.346 -1.481 1.00 0.00 H new ATOM 0 HH TYR A 29 -7.917 1.743 -1.418 1.00 0.00 H new ATOM 398 N CYS A 30 -2.043 3.001 0.605 1.00 0.00 N ATOM 399 CA CYS A 30 -2.713 3.163 1.931 1.00 0.00 C ATOM 400 C CYS A 30 -4.100 3.792 1.796 1.00 0.00 C ATOM 401 O CYS A 30 -4.451 4.341 0.769 1.00 0.00 O ATOM 402 CB CYS A 30 -1.778 4.016 2.810 1.00 0.00 C ATOM 403 SG CYS A 30 -0.839 5.343 2.016 1.00 0.00 S ATOM 0 H CYS A 30 -1.930 3.863 0.072 1.00 0.00 H new ATOM 0 HA CYS A 30 -2.881 2.189 2.391 1.00 0.00 H new ATOM 0 HB2 CYS A 30 -2.379 4.461 3.603 1.00 0.00 H new ATOM 0 HB3 CYS A 30 -1.066 3.344 3.289 1.00 0.00 H new ATOM 408 N ASN A 31 -4.843 3.679 2.868 1.00 0.00 N ATOM 409 CA ASN A 31 -6.233 4.236 2.909 1.00 0.00 C ATOM 410 C ASN A 31 -6.451 5.216 4.061 1.00 0.00 C ATOM 411 O ASN A 31 -5.753 5.165 5.055 1.00 0.00 O ATOM 412 CB ASN A 31 -7.251 3.075 3.031 1.00 0.00 C ATOM 413 CG ASN A 31 -7.169 2.276 4.349 1.00 0.00 C ATOM 414 OD1 ASN A 31 -7.990 1.414 4.584 1.00 0.00 O ATOM 415 ND2 ASN A 31 -6.240 2.490 5.240 1.00 0.00 N ATOM 0 H ASN A 31 -4.543 3.219 3.728 1.00 0.00 H new ATOM 0 HA ASN A 31 -6.380 4.789 1.981 1.00 0.00 H new ATOM 0 HB2 ASN A 31 -8.257 3.481 2.931 1.00 0.00 H new ATOM 0 HB3 ASN A 31 -7.100 2.389 2.197 1.00 0.00 H new ATOM 0 HD21 ASN A 31 -6.221 1.941 6.099 1.00 0.00 H new ATOM 0 HD22 ASN A 31 -5.533 3.207 5.077 1.00 0.00 H new ATOM 422 N GLY A 32 -7.440 6.053 3.841 1.00 0.00 N ATOM 423 CA GLY A 32 -7.890 7.129 4.785 1.00 0.00 C ATOM 424 C GLY A 32 -7.165 7.176 6.132 1.00 0.00 C ATOM 425 O GLY A 32 -6.289 7.994 6.324 1.00 0.00 O ATOM 0 H GLY A 32 -7.990 6.028 2.982 1.00 0.00 H new ATOM 0 HA2 GLY A 32 -7.766 8.094 4.293 1.00 0.00 H new ATOM 0 HA3 GLY A 32 -8.956 7.001 4.971 1.00 0.00 H new ATOM 429 N LYS A 33 -7.575 6.290 7.004 1.00 0.00 N ATOM 430 CA LYS A 33 -6.999 6.159 8.383 1.00 0.00 C ATOM 431 C LYS A 33 -5.510 6.534 8.524 1.00 0.00 C ATOM 432 O LYS A 33 -5.117 7.172 9.479 1.00 0.00 O ATOM 433 CB LYS A 33 -7.187 4.705 8.873 1.00 0.00 C ATOM 434 CG LYS A 33 -8.700 4.332 8.972 1.00 0.00 C ATOM 435 CD LYS A 33 -9.158 3.370 7.843 1.00 0.00 C ATOM 436 CE LYS A 33 -8.383 2.034 7.945 1.00 0.00 C ATOM 437 NZ LYS A 33 -8.961 1.018 7.018 1.00 0.00 N ATOM 0 H LYS A 33 -8.320 5.621 6.808 1.00 0.00 H new ATOM 0 HA LYS A 33 -7.545 6.883 8.989 1.00 0.00 H new ATOM 0 HB2 LYS A 33 -6.685 4.021 8.189 1.00 0.00 H new ATOM 0 HB3 LYS A 33 -6.716 4.584 9.848 1.00 0.00 H new ATOM 0 HG2 LYS A 33 -8.892 3.867 9.939 1.00 0.00 H new ATOM 0 HG3 LYS A 33 -9.297 5.243 8.931 1.00 0.00 H new ATOM 0 HD2 LYS A 33 -10.229 3.186 7.922 1.00 0.00 H new ATOM 0 HD3 LYS A 33 -8.984 3.828 6.869 1.00 0.00 H new ATOM 0 HE2 LYS A 33 -7.333 2.198 7.704 1.00 0.00 H new ATOM 0 HE3 LYS A 33 -8.421 1.663 8.969 1.00 0.00 H new ATOM 0 HZ1 LYS A 33 -8.438 0.124 7.113 1.00 0.00 H new ATOM 0 HZ2 LYS A 33 -9.961 0.861 7.255 1.00 0.00 H new ATOM 0 HZ3 LYS A 33 -8.887 1.360 6.039 1.00 0.00 H new ATOM 451 N GLY A 34 -4.739 6.113 7.556 1.00 0.00 N ATOM 452 CA GLY A 34 -3.268 6.373 7.524 1.00 0.00 C ATOM 453 C GLY A 34 -2.555 5.032 7.721 1.00 0.00 C ATOM 454 O GLY A 34 -1.519 4.968 8.354 1.00 0.00 O ATOM 0 H GLY A 34 -5.082 5.580 6.757 1.00 0.00 H new ATOM 0 HA2 GLY A 34 -2.980 6.824 6.574 1.00 0.00 H new ATOM 0 HA3 GLY A 34 -2.986 7.075 8.309 1.00 0.00 H new ATOM 458 N VAL A 35 -3.150 4.004 7.160 1.00 0.00 N ATOM 459 CA VAL A 35 -2.578 2.618 7.265 1.00 0.00 C ATOM 460 C VAL A 35 -2.536 2.011 5.853 1.00 0.00 C ATOM 461 O VAL A 35 -3.242 2.472 4.976 1.00 0.00 O ATOM 462 CB VAL A 35 -3.485 1.767 8.208 1.00 0.00 C ATOM 463 CG1 VAL A 35 -2.828 0.398 8.518 1.00 0.00 C ATOM 464 CG2 VAL A 35 -3.733 2.517 9.540 1.00 0.00 C ATOM 0 H VAL A 35 -4.018 4.066 6.627 1.00 0.00 H new ATOM 0 HA VAL A 35 -1.570 2.637 7.679 1.00 0.00 H new ATOM 0 HB VAL A 35 -4.433 1.603 7.696 1.00 0.00 H new ATOM 0 HG11 VAL A 35 -3.479 -0.177 9.177 1.00 0.00 H new ATOM 0 HG12 VAL A 35 -2.676 -0.151 7.589 1.00 0.00 H new ATOM 0 HG13 VAL A 35 -1.867 0.558 9.007 1.00 0.00 H new ATOM 0 HG21 VAL A 35 -4.367 1.910 10.187 1.00 0.00 H new ATOM 0 HG22 VAL A 35 -2.780 2.702 10.036 1.00 0.00 H new ATOM 0 HG23 VAL A 35 -4.226 3.467 9.336 1.00 0.00 H new ATOM 474 N CYS A 36 -1.733 0.991 5.677 1.00 0.00 N ATOM 475 CA CYS A 36 -1.618 0.335 4.334 1.00 0.00 C ATOM 476 C CYS A 36 -2.697 -0.726 4.083 1.00 0.00 C ATOM 477 O CYS A 36 -3.214 -1.335 5.000 1.00 0.00 O ATOM 478 CB CYS A 36 -0.248 -0.350 4.199 1.00 0.00 C ATOM 479 SG CYS A 36 1.250 0.626 3.921 1.00 0.00 S ATOM 0 H CYS A 36 -1.150 0.582 6.407 1.00 0.00 H new ATOM 0 HA CYS A 36 -1.744 1.131 3.600 1.00 0.00 H new ATOM 0 HB2 CYS A 36 -0.089 -0.930 5.108 1.00 0.00 H new ATOM 0 HB3 CYS A 36 -0.325 -1.061 3.376 1.00 0.00 H new ATOM 484 N VAL A 37 -2.987 -0.895 2.816 1.00 0.00 N ATOM 485 CA VAL A 37 -4.001 -1.881 2.342 1.00 0.00 C ATOM 486 C VAL A 37 -3.387 -2.595 1.128 1.00 0.00 C ATOM 487 O VAL A 37 -2.575 -2.032 0.414 1.00 0.00 O ATOM 488 CB VAL A 37 -5.303 -1.134 1.929 1.00 0.00 C ATOM 489 CG1 VAL A 37 -6.361 -2.134 1.389 1.00 0.00 C ATOM 490 CG2 VAL A 37 -5.901 -0.422 3.154 1.00 0.00 C ATOM 0 H VAL A 37 -2.543 -0.367 2.065 1.00 0.00 H new ATOM 0 HA VAL A 37 -4.258 -2.597 3.123 1.00 0.00 H new ATOM 0 HB VAL A 37 -5.048 -0.414 1.151 1.00 0.00 H new ATOM 0 HG11 VAL A 37 -7.263 -1.592 1.106 1.00 0.00 H new ATOM 0 HG12 VAL A 37 -5.961 -2.652 0.518 1.00 0.00 H new ATOM 0 HG13 VAL A 37 -6.603 -2.861 2.164 1.00 0.00 H new ATOM 0 HG21 VAL A 37 -6.812 0.100 2.862 1.00 0.00 H new ATOM 0 HG22 VAL A 37 -6.135 -1.157 3.924 1.00 0.00 H new ATOM 0 HG23 VAL A 37 -5.180 0.296 3.545 1.00 0.00 H new ATOM 500 N CYS A 38 -3.819 -3.815 0.945 1.00 0.00 N ATOM 501 CA CYS A 38 -3.331 -4.652 -0.187 1.00 0.00 C ATOM 502 C CYS A 38 -4.510 -4.793 -1.153 1.00 0.00 C ATOM 503 O CYS A 38 -5.561 -5.280 -0.780 1.00 0.00 O ATOM 504 CB CYS A 38 -2.897 -6.022 0.347 1.00 0.00 C ATOM 505 SG CYS A 38 -1.511 -6.078 1.511 1.00 0.00 S ATOM 0 H CYS A 38 -4.504 -4.274 1.546 1.00 0.00 H new ATOM 0 HA CYS A 38 -2.473 -4.205 -0.689 1.00 0.00 H new ATOM 0 HB2 CYS A 38 -3.759 -6.480 0.831 1.00 0.00 H new ATOM 0 HB3 CYS A 38 -2.641 -6.648 -0.508 1.00 0.00 H new ATOM 510 N ARG A 39 -4.289 -4.350 -2.364 1.00 0.00 N ATOM 511 CA ARG A 39 -5.343 -4.413 -3.423 1.00 0.00 C ATOM 512 C ARG A 39 -4.945 -5.229 -4.659 1.00 0.00 C ATOM 513 O ARG A 39 -3.861 -5.766 -4.784 1.00 0.00 O ATOM 514 CB ARG A 39 -5.698 -2.950 -3.834 1.00 0.00 C ATOM 515 CG ARG A 39 -7.157 -2.610 -3.446 1.00 0.00 C ATOM 516 CD ARG A 39 -8.114 -3.437 -4.328 1.00 0.00 C ATOM 517 NE ARG A 39 -9.522 -3.049 -4.032 1.00 0.00 N ATOM 518 CZ ARG A 39 -10.254 -2.535 -4.980 1.00 0.00 C ATOM 519 NH1 ARG A 39 -10.326 -3.165 -6.122 1.00 0.00 N ATOM 520 NH2 ARG A 39 -10.875 -1.415 -4.741 1.00 0.00 N ATOM 0 H ARG A 39 -3.407 -3.940 -2.670 1.00 0.00 H new ATOM 0 HA ARG A 39 -6.202 -4.935 -3.002 1.00 0.00 H new ATOM 0 HB2 ARG A 39 -5.015 -2.254 -3.346 1.00 0.00 H new ATOM 0 HB3 ARG A 39 -5.564 -2.827 -4.909 1.00 0.00 H new ATOM 0 HG2 ARG A 39 -7.328 -2.832 -2.393 1.00 0.00 H new ATOM 0 HG3 ARG A 39 -7.345 -1.545 -3.582 1.00 0.00 H new ATOM 0 HD2 ARG A 39 -7.893 -3.267 -5.382 1.00 0.00 H new ATOM 0 HD3 ARG A 39 -7.971 -4.501 -4.140 1.00 0.00 H new ATOM 0 HE ARG A 39 -9.909 -3.184 -3.098 1.00 0.00 H new ATOM 0 HH11 ARG A 39 -9.816 -4.038 -6.256 1.00 0.00 H new ATOM 0 HH12 ARG A 39 -10.892 -2.784 -6.880 1.00 0.00 H new ATOM 0 HH21 ARG A 39 -10.781 -0.964 -3.831 1.00 0.00 H new ATOM 0 HH22 ARG A 39 -11.455 -0.989 -5.464 1.00 0.00 H new ATOM 534 N ASN A 40 -5.902 -5.273 -5.546 1.00 0.00 N ATOM 535 CA ASN A 40 -5.797 -5.993 -6.842 1.00 0.00 C ATOM 536 C ASN A 40 -6.101 -5.073 -8.041 1.00 0.00 C ATOM 537 O ASN A 40 -6.475 -3.937 -7.790 1.00 0.00 O ATOM 538 CB ASN A 40 -6.786 -7.180 -6.795 1.00 0.00 C ATOM 539 CG ASN A 40 -8.152 -6.759 -6.203 1.00 0.00 C ATOM 540 OD1 ASN A 40 -8.703 -5.712 -6.487 1.00 0.00 O ATOM 541 ND2 ASN A 40 -8.749 -7.557 -5.361 1.00 0.00 N ATOM 542 OXT ASN A 40 -5.943 -5.569 -9.146 1.00 0.00 O ATOM 0 H ASN A 40 -6.801 -4.811 -5.412 1.00 0.00 H new ATOM 0 HA ASN A 40 -4.775 -6.346 -6.982 1.00 0.00 H new ATOM 0 HB2 ASN A 40 -6.931 -7.574 -7.801 1.00 0.00 H new ATOM 0 HB3 ASN A 40 -6.361 -7.985 -6.195 1.00 0.00 H new ATOM 0 HD21 ASN A 40 -9.651 -7.295 -4.962 1.00 0.00 H new ATOM 0 HD22 ASN A 40 -8.314 -8.442 -5.102 1.00 0.00 H new TER 549 ASN A 40