USER MOD reduce.3.24.130724 H: found=0, std=0, add=228, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 227 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Single : A 9 TYR OH : rot 180:sc= 0 USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 13 THR OG1 : rot 180:sc= -0.0879 USER MOD Single : A 17 THR OG1 : rot 180:sc= 0 USER MOD Single : A 18 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 28 SER OG : rot 180:sc= 0.153 USER MOD Single : A 29 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 32 THR OG1 : rot 180:sc= 0 USER MOD Single : A 33 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 37 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 46 N CYS A 4 9.406 8.687 8.398 1.00 0.00 N ATOM 47 CA CYS A 4 8.433 7.685 7.899 1.00 0.00 C ATOM 48 C CYS A 4 7.593 7.091 9.081 1.00 0.00 C ATOM 49 O CYS A 4 7.861 7.350 10.262 1.00 0.00 O ATOM 50 CB CYS A 4 9.181 6.589 7.150 1.00 0.00 C ATOM 51 SG CYS A 4 10.367 5.559 8.032 1.00 0.00 S ATOM 0 HA CYS A 4 7.735 8.168 7.215 1.00 0.00 H new ATOM 0 HB2 CYS A 4 8.435 5.926 6.712 1.00 0.00 H new ATOM 0 HB3 CYS A 4 9.711 7.062 6.323 1.00 0.00 H new ATOM 56 N ILE A 5 6.560 6.270 8.736 1.00 0.00 N ATOM 57 CA ILE A 5 5.731 5.571 9.792 1.00 0.00 C ATOM 58 C ILE A 5 6.176 4.098 9.692 1.00 0.00 C ATOM 59 O ILE A 5 5.667 3.323 8.889 1.00 0.00 O ATOM 60 CB ILE A 5 4.165 5.716 9.595 1.00 0.00 C ATOM 61 CG1 ILE A 5 3.797 7.200 9.468 1.00 0.00 C ATOM 62 CG2 ILE A 5 3.381 5.058 10.782 1.00 0.00 C ATOM 63 CD1 ILE A 5 2.349 7.477 9.147 1.00 0.00 C ATOM 0 H ILE A 5 6.280 6.073 7.775 1.00 0.00 H new ATOM 0 HA ILE A 5 5.899 6.016 10.773 1.00 0.00 H new ATOM 0 HB ILE A 5 3.881 5.194 8.681 1.00 0.00 H new ATOM 0 HG12 ILE A 5 4.048 7.701 10.403 1.00 0.00 H new ATOM 0 HG13 ILE A 5 4.417 7.646 8.690 1.00 0.00 H new ATOM 0 HG21 ILE A 5 2.310 5.173 10.619 1.00 0.00 H new ATOM 0 HG22 ILE A 5 3.627 3.998 10.837 1.00 0.00 H new ATOM 0 HG23 ILE A 5 3.660 5.545 11.717 1.00 0.00 H new ATOM 0 HD11 ILE A 5 2.191 8.553 9.078 1.00 0.00 H new ATOM 0 HD12 ILE A 5 2.092 7.011 8.196 1.00 0.00 H new ATOM 0 HD13 ILE A 5 1.717 7.067 9.935 1.00 0.00 H new ATOM 75 N ALA A 6 7.133 3.658 10.512 1.00 0.00 N ATOM 76 CA ALA A 6 7.650 2.254 10.394 1.00 0.00 C ATOM 77 C ALA A 6 6.707 1.168 11.061 1.00 0.00 C ATOM 78 O ALA A 6 7.142 0.065 11.407 1.00 0.00 O ATOM 79 CB ALA A 6 9.033 2.255 11.067 1.00 0.00 C ATOM 0 H ALA A 6 7.566 4.216 11.248 1.00 0.00 H new ATOM 0 HA ALA A 6 7.695 1.972 9.342 1.00 0.00 H new ATOM 0 HB1 ALA A 6 9.464 1.255 11.014 1.00 0.00 H new ATOM 0 HB2 ALA A 6 9.687 2.960 10.554 1.00 0.00 H new ATOM 0 HB3 ALA A 6 8.929 2.550 12.111 1.00 0.00 H new ATOM 85 N GLU A 7 5.420 1.522 11.227 1.00 0.00 N ATOM 86 CA GLU A 7 4.418 0.772 12.020 1.00 0.00 C ATOM 87 C GLU A 7 3.246 0.192 11.205 1.00 0.00 C ATOM 88 O GLU A 7 2.929 0.584 10.084 1.00 0.00 O ATOM 89 CB GLU A 7 3.901 1.768 13.105 1.00 0.00 C ATOM 90 CG GLU A 7 4.911 2.206 14.191 1.00 0.00 C ATOM 91 CD GLU A 7 4.300 3.203 15.180 1.00 0.00 C ATOM 92 OE1 GLU A 7 3.892 2.886 16.296 1.00 0.00 O ATOM 93 OE2 GLU A 7 4.257 4.477 14.672 1.00 0.00 O ATOM 0 H GLU A 7 5.032 2.364 10.801 1.00 0.00 H new ATOM 0 HA GLU A 7 4.896 -0.111 12.444 1.00 0.00 H new ATOM 0 HB2 GLU A 7 3.538 2.663 12.599 1.00 0.00 H new ATOM 0 HB3 GLU A 7 3.044 1.313 13.602 1.00 0.00 H new ATOM 0 HG2 GLU A 7 5.263 1.328 14.733 1.00 0.00 H new ATOM 0 HG3 GLU A 7 5.782 2.656 13.715 1.00 0.00 H new ATOM 101 N ASP A 8 2.617 -0.771 11.899 1.00 0.00 N ATOM 102 CA ASP A 8 1.317 -1.375 11.546 1.00 0.00 C ATOM 103 C ASP A 8 0.440 -0.836 12.708 1.00 0.00 C ATOM 104 O ASP A 8 0.678 -1.017 13.910 1.00 0.00 O ATOM 105 CB ASP A 8 1.287 -2.914 11.516 1.00 0.00 C ATOM 106 CG ASP A 8 2.409 -3.555 10.678 1.00 0.00 C ATOM 107 OD1 ASP A 8 2.573 -3.334 9.478 1.00 0.00 O ATOM 108 OD2 ASP A 8 3.199 -4.389 11.425 1.00 0.00 O ATOM 0 H ASP A 8 3.012 -1.166 12.752 1.00 0.00 H new ATOM 0 HA ASP A 8 1.007 -1.120 10.533 1.00 0.00 H new ATOM 0 HB2 ASP A 8 1.355 -3.287 12.538 1.00 0.00 H new ATOM 0 HB3 ASP A 8 0.324 -3.239 11.122 1.00 0.00 H new ATOM 114 N TYR A 9 -0.577 -0.131 12.248 1.00 0.00 N ATOM 115 CA TYR A 9 -1.504 0.745 13.043 1.00 0.00 C ATOM 116 C TYR A 9 -0.732 1.939 13.745 1.00 0.00 C ATOM 117 O TYR A 9 -1.052 2.331 14.871 1.00 0.00 O ATOM 118 CB TYR A 9 -2.309 -0.147 14.053 1.00 0.00 C ATOM 119 CG TYR A 9 -3.204 -1.202 13.354 1.00 0.00 C ATOM 120 CD1 TYR A 9 -4.342 -0.803 12.641 1.00 0.00 C ATOM 121 CD2 TYR A 9 -2.787 -2.536 13.284 1.00 0.00 C ATOM 122 CE1 TYR A 9 -5.030 -1.717 11.847 1.00 0.00 C ATOM 123 CE2 TYR A 9 -3.479 -3.449 12.491 1.00 0.00 C ATOM 124 CZ TYR A 9 -4.595 -3.037 11.768 1.00 0.00 C ATOM 125 OH TYR A 9 -5.252 -3.927 10.957 1.00 0.00 O ATOM 0 H TYR A 9 -0.816 -0.135 11.256 1.00 0.00 H new ATOM 0 HA TYR A 9 -2.216 1.225 12.372 1.00 0.00 H new ATOM 0 HB2 TYR A 9 -1.610 -0.655 14.717 1.00 0.00 H new ATOM 0 HB3 TYR A 9 -2.932 0.493 14.677 1.00 0.00 H new ATOM 0 HD1 TYR A 9 -4.687 0.218 12.707 1.00 0.00 H new ATOM 0 HD2 TYR A 9 -1.924 -2.859 13.848 1.00 0.00 H new ATOM 0 HE1 TYR A 9 -5.901 -1.402 11.292 1.00 0.00 H new ATOM 0 HE2 TYR A 9 -3.150 -4.476 12.437 1.00 0.00 H new ATOM 0 HH TYR A 9 -4.820 -4.805 11.017 1.00 0.00 H new ATOM 135 N GLY A 10 0.227 2.566 13.017 1.00 0.00 N ATOM 136 CA GLY A 10 0.866 3.851 13.398 1.00 0.00 C ATOM 137 C GLY A 10 0.115 5.003 12.749 1.00 0.00 C ATOM 138 O GLY A 10 -0.398 4.923 11.633 1.00 0.00 O ATOM 0 H GLY A 10 0.582 2.188 12.139 1.00 0.00 H new ATOM 0 HA2 GLY A 10 0.861 3.964 14.482 1.00 0.00 H new ATOM 0 HA3 GLY A 10 1.909 3.859 13.082 1.00 0.00 H new ATOM 142 N LYS A 11 0.072 6.089 13.499 1.00 0.00 N ATOM 143 CA LYS A 11 -0.805 7.248 13.157 1.00 0.00 C ATOM 144 C LYS A 11 -0.226 8.005 11.925 1.00 0.00 C ATOM 145 O LYS A 11 0.906 8.499 11.889 1.00 0.00 O ATOM 146 CB LYS A 11 -0.943 8.249 14.330 1.00 0.00 C ATOM 147 CG LYS A 11 0.287 8.622 15.198 1.00 0.00 C ATOM 148 CD LYS A 11 -0.011 9.616 16.344 1.00 0.00 C ATOM 149 CE LYS A 11 -0.346 11.068 15.940 1.00 0.00 C ATOM 150 NZ LYS A 11 0.797 11.786 15.342 1.00 0.00 N ATOM 0 H LYS A 11 0.622 6.215 14.349 1.00 0.00 H new ATOM 0 HA LYS A 11 -1.792 6.844 12.935 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -1.337 9.177 13.916 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -1.703 7.852 15.003 1.00 0.00 H new ATOM 0 HG2 LYS A 11 0.704 7.710 15.625 1.00 0.00 H new ATOM 0 HG3 LYS A 11 1.054 9.051 14.553 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -0.846 9.224 16.924 1.00 0.00 H new ATOM 0 HD3 LYS A 11 0.854 9.639 17.006 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -1.172 11.059 15.229 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -0.688 11.613 16.820 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 0.507 12.753 15.093 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 1.579 11.824 16.026 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 1.110 11.287 14.485 1.00 0.00 H new ATOM 163 N CYS A 12 -1.109 8.025 10.928 1.00 0.00 N ATOM 164 CA CYS A 12 -0.852 8.542 9.562 1.00 0.00 C ATOM 165 C CYS A 12 -1.972 9.520 9.138 1.00 0.00 C ATOM 166 O CYS A 12 -2.957 9.754 9.852 1.00 0.00 O ATOM 167 CB CYS A 12 -0.808 7.350 8.569 1.00 0.00 C ATOM 168 SG CYS A 12 -2.321 6.418 8.492 1.00 0.00 S ATOM 0 H CYS A 12 -2.059 7.672 11.041 1.00 0.00 H new ATOM 0 HA CYS A 12 0.100 9.072 9.554 1.00 0.00 H new ATOM 0 HB2 CYS A 12 -0.575 7.728 7.574 1.00 0.00 H new ATOM 0 HB3 CYS A 12 0.004 6.682 8.855 1.00 0.00 H new ATOM 173 N THR A 13 -1.809 10.085 7.931 1.00 0.00 N ATOM 174 CA THR A 13 -2.921 10.856 7.292 1.00 0.00 C ATOM 175 C THR A 13 -2.874 10.527 5.769 1.00 0.00 C ATOM 176 O THR A 13 -1.829 10.258 5.160 1.00 0.00 O ATOM 177 CB THR A 13 -2.837 12.428 7.545 1.00 0.00 C ATOM 178 OG1 THR A 13 -2.287 13.124 6.435 1.00 0.00 O ATOM 179 CG2 THR A 13 -1.951 12.910 8.717 1.00 0.00 C ATOM 0 H THR A 13 -0.951 10.034 7.381 1.00 0.00 H new ATOM 0 HA THR A 13 -3.869 10.558 7.741 1.00 0.00 H new ATOM 0 HB THR A 13 -3.885 12.641 7.755 1.00 0.00 H new ATOM 0 HG1 THR A 13 -2.256 14.083 6.633 1.00 0.00 H new ATOM 0 HG21 THR A 13 -1.985 13.998 8.775 1.00 0.00 H new ATOM 0 HG22 THR A 13 -2.320 12.485 9.651 1.00 0.00 H new ATOM 0 HG23 THR A 13 -0.923 12.587 8.553 1.00 0.00 H new ATOM 187 N TRP A 14 -4.065 10.652 5.160 1.00 0.00 N ATOM 188 CA TRP A 14 -4.225 10.615 3.677 1.00 0.00 C ATOM 189 C TRP A 14 -3.930 12.070 3.191 1.00 0.00 C ATOM 190 O TRP A 14 -4.765 12.977 3.275 1.00 0.00 O ATOM 191 CB TRP A 14 -5.651 10.117 3.304 1.00 0.00 C ATOM 192 CG TRP A 14 -5.956 8.612 3.518 1.00 0.00 C ATOM 193 CD1 TRP A 14 -5.219 7.662 4.273 1.00 0.00 C ATOM 194 CD2 TRP A 14 -7.032 7.899 3.010 1.00 0.00 C ATOM 195 NE1 TRP A 14 -5.797 6.384 4.232 1.00 0.00 N ATOM 196 CE2 TRP A 14 -6.922 6.552 3.448 1.00 0.00 C ATOM 197 CE3 TRP A 14 -8.130 8.300 2.204 1.00 0.00 C ATOM 198 CZ2 TRP A 14 -7.907 5.603 3.088 1.00 0.00 C ATOM 199 CZ3 TRP A 14 -9.087 7.345 1.859 1.00 0.00 C ATOM 200 CH2 TRP A 14 -8.977 6.017 2.294 1.00 0.00 C ATOM 0 H TRP A 14 -4.942 10.781 5.666 1.00 0.00 H new ATOM 0 HA TRP A 14 -3.544 9.917 3.191 1.00 0.00 H new ATOM 0 HB2 TRP A 14 -6.372 10.693 3.884 1.00 0.00 H new ATOM 0 HB3 TRP A 14 -5.826 10.351 2.254 1.00 0.00 H new ATOM 0 HD1 TRP A 14 -4.316 7.896 4.817 1.00 0.00 H new ATOM 0 HE1 TRP A 14 -5.464 5.529 4.678 1.00 0.00 H new ATOM 0 HE3 TRP A 14 -8.222 9.321 1.866 1.00 0.00 H new ATOM 0 HZ2 TRP A 14 -7.832 4.578 3.421 1.00 0.00 H new ATOM 0 HZ3 TRP A 14 -9.928 7.634 1.246 1.00 0.00 H new ATOM 0 HH2 TRP A 14 -9.734 5.301 2.009 1.00 0.00 H new ATOM 211 N GLY A 15 -2.675 12.250 2.748 1.00 0.00 N ATOM 212 CA GLY A 15 -2.061 13.578 2.483 1.00 0.00 C ATOM 213 C GLY A 15 -1.159 13.953 3.692 1.00 0.00 C ATOM 214 O GLY A 15 -1.434 14.919 4.408 1.00 0.00 O ATOM 0 H GLY A 15 -2.043 11.472 2.559 1.00 0.00 H new ATOM 0 HA2 GLY A 15 -1.472 13.547 1.566 1.00 0.00 H new ATOM 0 HA3 GLY A 15 -2.835 14.332 2.340 1.00 0.00 H new ATOM 218 N GLY A 16 -0.107 13.146 3.902 1.00 0.00 N ATOM 219 CA GLY A 16 0.736 13.163 5.119 1.00 0.00 C ATOM 220 C GLY A 16 1.899 12.176 4.961 1.00 0.00 C ATOM 221 O GLY A 16 2.363 11.859 3.857 1.00 0.00 O ATOM 0 H GLY A 16 0.191 12.448 3.220 1.00 0.00 H new ATOM 0 HA2 GLY A 16 1.121 14.168 5.291 1.00 0.00 H new ATOM 0 HA3 GLY A 16 0.138 12.897 5.990 1.00 0.00 H new ATOM 225 N THR A 17 2.349 11.675 6.118 1.00 0.00 N ATOM 226 CA THR A 17 3.307 10.527 6.149 1.00 0.00 C ATOM 227 C THR A 17 2.428 9.235 5.989 1.00 0.00 C ATOM 228 O THR A 17 1.343 9.066 6.573 1.00 0.00 O ATOM 229 CB THR A 17 4.156 10.408 7.477 1.00 0.00 C ATOM 230 OG1 THR A 17 4.427 11.697 8.020 1.00 0.00 O ATOM 231 CG2 THR A 17 5.524 9.733 7.213 1.00 0.00 C ATOM 0 H THR A 17 2.081 12.028 7.037 1.00 0.00 H new ATOM 0 HA THR A 17 4.040 10.671 5.355 1.00 0.00 H new ATOM 0 HB THR A 17 3.565 9.809 8.170 1.00 0.00 H new ATOM 0 HG1 THR A 17 4.952 11.602 8.842 1.00 0.00 H new ATOM 0 HG21 THR A 17 6.083 9.667 8.146 1.00 0.00 H new ATOM 0 HG22 THR A 17 5.364 8.732 6.813 1.00 0.00 H new ATOM 0 HG23 THR A 17 6.089 10.325 6.493 1.00 0.00 H new ATOM 239 N LYS A 18 3.002 8.350 5.167 1.00 0.00 N ATOM 240 CA LYS A 18 2.556 6.944 4.987 1.00 0.00 C ATOM 241 C LYS A 18 3.645 6.063 5.652 1.00 0.00 C ATOM 242 O LYS A 18 4.679 6.507 6.184 1.00 0.00 O ATOM 243 CB LYS A 18 2.369 6.579 3.479 1.00 0.00 C ATOM 244 CG LYS A 18 1.688 7.587 2.517 1.00 0.00 C ATOM 245 CD LYS A 18 0.216 7.937 2.825 1.00 0.00 C ATOM 246 CE LYS A 18 -0.767 6.770 2.608 1.00 0.00 C ATOM 247 NZ LYS A 18 -2.162 7.206 2.779 1.00 0.00 N ATOM 0 H LYS A 18 3.809 8.587 4.590 1.00 0.00 H new ATOM 0 HA LYS A 18 1.580 6.784 5.446 1.00 0.00 H new ATOM 0 HB2 LYS A 18 3.357 6.360 3.073 1.00 0.00 H new ATOM 0 HB3 LYS A 18 1.795 5.653 3.438 1.00 0.00 H new ATOM 0 HG2 LYS A 18 2.268 8.510 2.522 1.00 0.00 H new ATOM 0 HG3 LYS A 18 1.740 7.184 1.506 1.00 0.00 H new ATOM 0 HD2 LYS A 18 0.142 8.272 3.860 1.00 0.00 H new ATOM 0 HD3 LYS A 18 -0.086 8.774 2.196 1.00 0.00 H new ATOM 0 HE2 LYS A 18 -0.632 6.360 1.607 1.00 0.00 H new ATOM 0 HE3 LYS A 18 -0.545 5.969 3.313 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 -2.799 6.398 2.627 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 -2.295 7.575 3.742 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 -2.379 7.953 2.089 1.00 0.00 H new ATOM 260 N CYS A 19 3.386 4.754 5.621 1.00 0.00 N ATOM 261 CA CYS A 19 4.316 3.808 6.286 1.00 0.00 C ATOM 262 C CYS A 19 5.557 3.565 5.382 1.00 0.00 C ATOM 263 O CYS A 19 5.578 3.579 4.148 1.00 0.00 O ATOM 264 CB CYS A 19 3.572 2.526 6.707 1.00 0.00 C ATOM 265 SG CYS A 19 2.929 2.905 8.344 1.00 0.00 S ATOM 0 H CYS A 19 2.579 4.327 5.166 1.00 0.00 H new ATOM 0 HA CYS A 19 4.697 4.238 7.212 1.00 0.00 H new ATOM 0 HB2 CYS A 19 2.769 2.284 6.010 1.00 0.00 H new ATOM 0 HB3 CYS A 19 4.242 1.667 6.732 1.00 0.00 H new ATOM 270 N CYS A 20 6.617 3.457 6.201 1.00 0.00 N ATOM 271 CA CYS A 20 8.044 3.535 5.843 1.00 0.00 C ATOM 272 C CYS A 20 8.504 2.661 4.641 1.00 0.00 C ATOM 273 O CYS A 20 9.232 3.160 3.780 1.00 0.00 O ATOM 274 CB CYS A 20 8.856 3.095 7.079 1.00 0.00 C ATOM 275 SG CYS A 20 10.494 3.839 6.987 1.00 0.00 S ATOM 0 H CYS A 20 6.490 3.302 7.201 1.00 0.00 H new ATOM 0 HA CYS A 20 8.212 4.566 5.532 1.00 0.00 H new ATOM 0 HB2 CYS A 20 8.351 3.405 7.993 1.00 0.00 H new ATOM 0 HB3 CYS A 20 8.936 2.008 7.112 1.00 0.00 H new ATOM 280 N ARG A 21 8.106 1.376 4.614 1.00 0.00 N ATOM 281 CA ARG A 21 8.532 0.393 3.562 1.00 0.00 C ATOM 282 C ARG A 21 7.601 0.355 2.301 1.00 0.00 C ATOM 283 O ARG A 21 7.417 -0.673 1.641 1.00 0.00 O ATOM 284 CB ARG A 21 8.571 -1.003 4.261 1.00 0.00 C ATOM 285 CG ARG A 21 9.562 -1.189 5.437 1.00 0.00 C ATOM 286 CD ARG A 21 9.252 -2.461 6.252 1.00 0.00 C ATOM 287 NE ARG A 21 10.146 -2.580 7.447 1.00 0.00 N ATOM 288 CZ ARG A 21 10.000 -2.188 8.652 1.00 0.00 C ATOM 289 NH1 ARG A 21 8.926 -1.532 9.079 1.00 0.00 N ATOM 290 NH2 ARG A 21 10.962 -2.442 9.514 1.00 0.00 N ATOM 0 H ARG A 21 7.481 0.976 5.313 1.00 0.00 H new ATOM 0 HA ARG A 21 9.504 0.693 3.170 1.00 0.00 H new ATOM 0 HB2 ARG A 21 7.569 -1.223 4.628 1.00 0.00 H new ATOM 0 HB3 ARG A 21 8.804 -1.751 3.504 1.00 0.00 H new ATOM 0 HG2 ARG A 21 10.579 -1.245 5.050 1.00 0.00 H new ATOM 0 HG3 ARG A 21 9.517 -0.318 6.091 1.00 0.00 H new ATOM 0 HD2 ARG A 21 8.211 -2.442 6.576 1.00 0.00 H new ATOM 0 HD3 ARG A 21 9.373 -3.339 5.617 1.00 0.00 H new ATOM 0 HE ARG A 21 11.028 -3.059 7.265 1.00 0.00 H new ATOM 0 HH11 ARG A 21 8.167 -1.319 8.431 1.00 0.00 H new ATOM 0 HH12 ARG A 21 8.860 -1.241 10.054 1.00 0.00 H new ATOM 0 HH21 ARG A 21 11.799 -2.941 9.212 1.00 0.00 H new ATOM 0 HH22 ARG A 21 10.871 -2.140 10.484 1.00 0.00 H new ATOM 303 N GLY A 22 7.034 1.522 1.993 1.00 0.00 N ATOM 304 CA GLY A 22 5.963 1.703 0.983 1.00 0.00 C ATOM 305 C GLY A 22 4.647 0.962 1.272 1.00 0.00 C ATOM 306 O GLY A 22 4.188 0.144 0.470 1.00 0.00 O ATOM 0 H GLY A 22 7.306 2.396 2.444 1.00 0.00 H new ATOM 0 HA2 GLY A 22 5.748 2.768 0.894 1.00 0.00 H new ATOM 0 HA3 GLY A 22 6.341 1.372 0.015 1.00 0.00 H new ATOM 310 N ARG A 23 4.089 1.275 2.441 1.00 0.00 N ATOM 311 CA ARG A 23 2.952 0.530 3.029 1.00 0.00 C ATOM 312 C ARG A 23 1.719 1.486 3.176 1.00 0.00 C ATOM 313 O ARG A 23 1.886 2.615 3.667 1.00 0.00 O ATOM 314 CB ARG A 23 3.388 -0.033 4.409 1.00 0.00 C ATOM 315 CG ARG A 23 4.320 -1.262 4.445 1.00 0.00 C ATOM 316 CD ARG A 23 3.691 -2.648 4.169 1.00 0.00 C ATOM 317 NE ARG A 23 3.237 -2.858 2.755 1.00 0.00 N ATOM 318 CZ ARG A 23 3.868 -2.983 1.654 1.00 0.00 C ATOM 319 NH1 ARG A 23 5.192 -2.923 1.566 1.00 0.00 N ATOM 320 NH2 ARG A 23 3.171 -3.175 0.550 1.00 0.00 N ATOM 0 H ARG A 23 4.407 2.054 3.017 1.00 0.00 H new ATOM 0 HA ARG A 23 2.663 -0.299 2.383 1.00 0.00 H new ATOM 0 HB2 ARG A 23 3.881 0.772 4.954 1.00 0.00 H new ATOM 0 HB3 ARG A 23 2.484 -0.287 4.963 1.00 0.00 H new ATOM 0 HG2 ARG A 23 5.114 -1.103 3.716 1.00 0.00 H new ATOM 0 HG3 ARG A 23 4.792 -1.297 5.427 1.00 0.00 H new ATOM 0 HD2 ARG A 23 4.419 -3.419 4.421 1.00 0.00 H new ATOM 0 HD3 ARG A 23 2.838 -2.784 4.834 1.00 0.00 H new ATOM 0 HE ARG A 23 2.223 -2.911 2.654 1.00 0.00 H new ATOM 0 HH11 ARG A 23 5.752 -2.771 2.404 1.00 0.00 H new ATOM 0 HH12 ARG A 23 5.648 -3.029 0.660 1.00 0.00 H new ATOM 0 HH21 ARG A 23 2.153 -3.220 0.591 1.00 0.00 H new ATOM 0 HH22 ARG A 23 3.650 -3.278 -0.344 1.00 0.00 H new ATOM 333 N PRO A 24 0.471 1.080 2.784 1.00 0.00 N ATOM 334 CA PRO A 24 -0.721 1.965 2.820 1.00 0.00 C ATOM 335 C PRO A 24 -1.347 2.127 4.242 1.00 0.00 C ATOM 336 O PRO A 24 -0.935 1.490 5.222 1.00 0.00 O ATOM 337 CB PRO A 24 -1.660 1.273 1.805 1.00 0.00 C ATOM 338 CG PRO A 24 -1.330 -0.214 1.913 1.00 0.00 C ATOM 339 CD PRO A 24 0.176 -0.233 2.165 1.00 0.00 C ATOM 0 HA PRO A 24 -0.495 3.001 2.567 1.00 0.00 H new ATOM 0 HB2 PRO A 24 -2.707 1.463 2.042 1.00 0.00 H new ATOM 0 HB3 PRO A 24 -1.490 1.643 0.794 1.00 0.00 H new ATOM 0 HG2 PRO A 24 -1.878 -0.688 2.727 1.00 0.00 H new ATOM 0 HG3 PRO A 24 -1.590 -0.749 1.000 1.00 0.00 H new ATOM 0 HD2 PRO A 24 0.457 -1.054 2.825 1.00 0.00 H new ATOM 0 HD3 PRO A 24 0.731 -0.367 1.236 1.00 0.00 H new ATOM 347 N CYS A 25 -2.361 3.007 4.309 1.00 0.00 N ATOM 348 CA CYS A 25 -3.126 3.275 5.549 1.00 0.00 C ATOM 349 C CYS A 25 -4.630 2.938 5.318 1.00 0.00 C ATOM 350 O CYS A 25 -5.202 3.086 4.232 1.00 0.00 O ATOM 351 CB CYS A 25 -2.942 4.759 5.961 1.00 0.00 C ATOM 352 SG CYS A 25 -1.904 4.810 7.407 1.00 0.00 S ATOM 0 H CYS A 25 -2.677 3.554 3.508 1.00 0.00 H new ATOM 0 HA CYS A 25 -2.755 2.646 6.358 1.00 0.00 H new ATOM 0 HB2 CYS A 25 -2.489 5.326 5.148 1.00 0.00 H new ATOM 0 HB3 CYS A 25 -3.908 5.218 6.170 1.00 0.00 H new ATOM 357 N ARG A 26 -5.243 2.489 6.424 1.00 0.00 N ATOM 358 CA ARG A 26 -6.703 2.285 6.559 1.00 0.00 C ATOM 359 C ARG A 26 -7.112 3.187 7.748 1.00 0.00 C ATOM 360 O ARG A 26 -6.587 3.032 8.861 1.00 0.00 O ATOM 361 CB ARG A 26 -7.014 0.786 6.811 1.00 0.00 C ATOM 362 CG ARG A 26 -8.511 0.404 6.752 1.00 0.00 C ATOM 363 CD ARG A 26 -8.816 -1.052 7.162 1.00 0.00 C ATOM 364 NE ARG A 26 -8.239 -2.056 6.227 1.00 0.00 N ATOM 365 CZ ARG A 26 -7.394 -3.051 6.571 1.00 0.00 C ATOM 366 NH1 ARG A 26 -6.976 -3.282 7.814 1.00 0.00 N ATOM 367 NH2 ARG A 26 -6.953 -3.845 5.613 1.00 0.00 N ATOM 0 H ARG A 26 -4.730 2.251 7.272 1.00 0.00 H new ATOM 0 HA ARG A 26 -7.261 2.548 5.660 1.00 0.00 H new ATOM 0 HB2 ARG A 26 -6.475 0.191 6.074 1.00 0.00 H new ATOM 0 HB3 ARG A 26 -6.624 0.510 7.791 1.00 0.00 H new ATOM 0 HG2 ARG A 26 -9.070 1.076 7.403 1.00 0.00 H new ATOM 0 HG3 ARG A 26 -8.875 0.566 5.737 1.00 0.00 H new ATOM 0 HD2 ARG A 26 -8.425 -1.230 8.164 1.00 0.00 H new ATOM 0 HD3 ARG A 26 -9.896 -1.190 7.212 1.00 0.00 H new ATOM 0 HE ARG A 26 -8.504 -1.986 5.245 1.00 0.00 H new ATOM 0 HH11 ARG A 26 -7.296 -2.687 8.578 1.00 0.00 H new ATOM 0 HH12 ARG A 26 -6.336 -4.054 8.002 1.00 0.00 H new ATOM 0 HH21 ARG A 26 -7.252 -3.696 4.649 1.00 0.00 H new ATOM 0 HH22 ARG A 26 -6.313 -4.607 5.837 1.00 0.00 H new ATOM 380 N CYS A 27 -8.025 4.155 7.536 1.00 0.00 N ATOM 381 CA CYS A 27 -8.253 5.190 8.574 1.00 0.00 C ATOM 382 C CYS A 27 -9.125 4.654 9.761 1.00 0.00 C ATOM 383 O CYS A 27 -9.715 3.567 9.726 1.00 0.00 O ATOM 384 CB CYS A 27 -8.953 6.415 7.953 1.00 0.00 C ATOM 385 SG CYS A 27 -8.030 7.090 6.574 1.00 0.00 S ATOM 0 H CYS A 27 -8.596 4.246 6.696 1.00 0.00 H new ATOM 0 HA CYS A 27 -7.276 5.469 8.968 1.00 0.00 H new ATOM 0 HB2 CYS A 27 -9.950 6.131 7.617 1.00 0.00 H new ATOM 0 HB3 CYS A 27 -9.081 7.184 8.715 1.00 0.00 H new ATOM 390 N SER A 28 -9.164 5.467 10.834 1.00 0.00 N ATOM 391 CA SER A 28 -9.832 5.129 12.119 1.00 0.00 C ATOM 392 C SER A 28 -11.397 5.123 12.010 1.00 0.00 C ATOM 393 O SER A 28 -12.010 5.074 10.938 1.00 0.00 O ATOM 394 CB SER A 28 -9.260 6.171 13.129 1.00 0.00 C ATOM 395 OG SER A 28 -9.411 5.716 14.468 1.00 0.00 O ATOM 0 H SER A 28 -8.729 6.390 10.839 1.00 0.00 H new ATOM 0 HA SER A 28 -9.624 4.110 12.446 1.00 0.00 H new ATOM 0 HB2 SER A 28 -8.205 6.347 12.917 1.00 0.00 H new ATOM 0 HB3 SER A 28 -9.774 7.124 13.004 1.00 0.00 H new ATOM 0 HG SER A 28 -9.044 6.384 15.084 1.00 0.00 H new ATOM 401 N MET A 29 -12.010 5.103 13.194 1.00 0.00 N ATOM 402 CA MET A 29 -13.474 4.893 13.413 1.00 0.00 C ATOM 403 C MET A 29 -14.377 6.043 12.878 1.00 0.00 C ATOM 404 O MET A 29 -15.401 5.792 12.235 1.00 0.00 O ATOM 405 CB MET A 29 -13.661 4.718 14.949 1.00 0.00 C ATOM 406 CG MET A 29 -13.326 5.855 15.940 1.00 0.00 C ATOM 407 SD MET A 29 -13.413 5.221 17.626 1.00 0.00 S ATOM 408 CE MET A 29 -12.923 6.687 18.555 1.00 0.00 C ATOM 0 H MET A 29 -11.500 5.235 14.067 1.00 0.00 H new ATOM 0 HA MET A 29 -13.793 4.018 12.847 1.00 0.00 H new ATOM 0 HB2 MET A 29 -14.706 4.454 15.112 1.00 0.00 H new ATOM 0 HB3 MET A 29 -13.064 3.855 15.244 1.00 0.00 H new ATOM 0 HG2 MET A 29 -12.329 6.247 15.738 1.00 0.00 H new ATOM 0 HG3 MET A 29 -14.026 6.681 15.813 1.00 0.00 H new ATOM 0 HE1 MET A 29 -12.926 6.460 19.621 1.00 0.00 H new ATOM 0 HE2 MET A 29 -11.921 6.992 18.252 1.00 0.00 H new ATOM 0 HE3 MET A 29 -13.625 7.496 18.354 1.00 0.00 H new ATOM 418 N ILE A 30 -13.957 7.282 13.148 1.00 0.00 N ATOM 419 CA ILE A 30 -14.625 8.522 12.633 1.00 0.00 C ATOM 420 C ILE A 30 -14.322 8.746 11.108 1.00 0.00 C ATOM 421 O ILE A 30 -15.240 9.147 10.386 1.00 0.00 O ATOM 422 CB ILE A 30 -14.174 9.799 13.461 1.00 0.00 C ATOM 423 CG1 ILE A 30 -12.628 9.914 13.701 1.00 0.00 C ATOM 424 CG2 ILE A 30 -14.901 9.753 14.832 1.00 0.00 C ATOM 425 CD1 ILE A 30 -12.143 11.261 14.260 1.00 0.00 C ATOM 0 H ILE A 30 -13.142 7.474 13.731 1.00 0.00 H new ATOM 0 HA ILE A 30 -15.699 8.382 12.756 1.00 0.00 H new ATOM 0 HB ILE A 30 -14.442 10.674 12.869 1.00 0.00 H new ATOM 0 HG12 ILE A 30 -12.325 9.125 14.389 1.00 0.00 H new ATOM 0 HG13 ILE A 30 -12.117 9.727 12.757 1.00 0.00 H new ATOM 0 HG21 ILE A 30 -14.612 10.619 15.427 1.00 0.00 H new ATOM 0 HG22 ILE A 30 -15.979 9.766 14.673 1.00 0.00 H new ATOM 0 HG23 ILE A 30 -14.623 8.841 15.361 1.00 0.00 H new ATOM 0 HD11 ILE A 30 -11.061 11.233 14.388 1.00 0.00 H new ATOM 0 HD12 ILE A 30 -12.406 12.059 13.566 1.00 0.00 H new ATOM 0 HD13 ILE A 30 -12.618 11.447 15.223 1.00 0.00 H new ATOM 437 N GLY A 31 -13.090 8.493 10.630 1.00 0.00 N ATOM 438 CA GLY A 31 -12.684 8.764 9.227 1.00 0.00 C ATOM 439 C GLY A 31 -11.412 9.624 9.079 1.00 0.00 C ATOM 440 O GLY A 31 -10.554 9.304 8.253 1.00 0.00 O ATOM 0 H GLY A 31 -12.344 8.095 11.200 1.00 0.00 H new ATOM 0 HA2 GLY A 31 -12.524 7.813 8.719 1.00 0.00 H new ATOM 0 HA3 GLY A 31 -13.506 9.264 8.715 1.00 0.00 H new ATOM 444 N THR A 32 -11.306 10.710 9.865 1.00 0.00 N ATOM 445 CA THR A 32 -10.071 11.544 9.936 1.00 0.00 C ATOM 446 C THR A 32 -9.135 10.987 11.053 1.00 0.00 C ATOM 447 O THR A 32 -9.555 10.283 11.979 1.00 0.00 O ATOM 448 CB THR A 32 -10.409 13.038 10.251 1.00 0.00 C ATOM 449 OG1 THR A 32 -11.196 13.143 11.437 1.00 0.00 O ATOM 450 CG2 THR A 32 -11.202 13.719 9.119 1.00 0.00 C ATOM 0 H THR A 32 -12.060 11.040 10.467 1.00 0.00 H new ATOM 0 HA THR A 32 -9.576 11.500 8.966 1.00 0.00 H new ATOM 0 HB THR A 32 -9.447 13.536 10.370 1.00 0.00 H new ATOM 0 HG1 THR A 32 -11.394 14.086 11.616 1.00 0.00 H new ATOM 0 HG21 THR A 32 -11.409 14.754 9.391 1.00 0.00 H new ATOM 0 HG22 THR A 32 -10.617 13.696 8.200 1.00 0.00 H new ATOM 0 HG23 THR A 32 -12.142 13.190 8.964 1.00 0.00 H new ATOM 458 N ASN A 33 -7.832 11.324 10.920 1.00 0.00 N ATOM 459 CA ASN A 33 -6.700 10.797 11.748 1.00 0.00 C ATOM 460 C ASN A 33 -6.564 9.269 11.465 1.00 0.00 C ATOM 461 O ASN A 33 -6.894 8.415 12.294 1.00 0.00 O ATOM 462 CB ASN A 33 -6.906 11.075 13.277 1.00 0.00 C ATOM 463 CG ASN A 33 -6.874 12.562 13.680 1.00 0.00 C ATOM 464 OD1 ASN A 33 -7.905 13.232 13.723 1.00 0.00 O ATOM 465 ND2 ASN A 33 -5.702 13.104 13.975 1.00 0.00 N ATOM 0 H ASN A 33 -7.519 11.991 10.214 1.00 0.00 H new ATOM 0 HA ASN A 33 -5.781 11.314 11.471 1.00 0.00 H new ATOM 0 HB2 ASN A 33 -7.863 10.652 13.582 1.00 0.00 H new ATOM 0 HB3 ASN A 33 -6.132 10.547 13.834 1.00 0.00 H new ATOM 0 HD21 ASN A 33 -5.647 14.087 14.241 1.00 0.00 H new ATOM 0 HD22 ASN A 33 -4.854 12.538 13.936 1.00 0.00 H new ATOM 472 N CYS A 34 -6.062 8.955 10.254 1.00 0.00 N ATOM 473 CA CYS A 34 -5.921 7.550 9.779 1.00 0.00 C ATOM 474 C CYS A 34 -4.809 6.776 10.559 1.00 0.00 C ATOM 475 O CYS A 34 -4.027 7.375 11.307 1.00 0.00 O ATOM 476 CB CYS A 34 -5.567 7.580 8.273 1.00 0.00 C ATOM 477 SG CYS A 34 -6.824 8.469 7.344 1.00 0.00 S ATOM 0 H CYS A 34 -5.745 9.652 9.580 1.00 0.00 H new ATOM 0 HA CYS A 34 -6.863 7.029 9.952 1.00 0.00 H new ATOM 0 HB2 CYS A 34 -4.597 8.057 8.131 1.00 0.00 H new ATOM 0 HB3 CYS A 34 -5.480 6.562 7.894 1.00 0.00 H new ATOM 482 N GLU A 35 -4.732 5.436 10.387 1.00 0.00 N ATOM 483 CA GLU A 35 -3.553 4.665 10.924 1.00 0.00 C ATOM 484 C GLU A 35 -3.150 3.527 9.924 1.00 0.00 C ATOM 485 O GLU A 35 -3.896 3.122 9.032 1.00 0.00 O ATOM 486 CB GLU A 35 -3.834 4.054 12.344 1.00 0.00 C ATOM 487 CG GLU A 35 -5.172 4.229 13.095 1.00 0.00 C ATOM 488 CD GLU A 35 -6.231 3.196 12.700 1.00 0.00 C ATOM 489 OE1 GLU A 35 -6.931 3.293 11.695 1.00 0.00 O ATOM 490 OE2 GLU A 35 -6.303 2.158 13.594 1.00 0.00 O ATOM 0 H GLU A 35 -5.432 4.873 9.904 1.00 0.00 H new ATOM 0 HA GLU A 35 -2.729 5.371 11.030 1.00 0.00 H new ATOM 0 HB2 GLU A 35 -3.670 2.980 12.255 1.00 0.00 H new ATOM 0 HB3 GLU A 35 -3.058 4.441 13.004 1.00 0.00 H new ATOM 0 HG2 GLU A 35 -4.990 4.160 14.167 1.00 0.00 H new ATOM 0 HG3 GLU A 35 -5.561 5.229 12.902 1.00 0.00 H new ATOM 498 N CYS A 36 -1.900 3.035 10.074 1.00 0.00 N ATOM 499 CA CYS A 36 -1.228 2.115 9.104 1.00 0.00 C ATOM 500 C CYS A 36 -1.845 0.687 9.164 1.00 0.00 C ATOM 501 O CYS A 36 -2.574 0.328 10.096 1.00 0.00 O ATOM 502 CB CYS A 36 0.304 2.125 9.452 1.00 0.00 C ATOM 503 SG CYS A 36 1.033 3.418 8.458 1.00 0.00 S ATOM 0 H CYS A 36 -1.315 3.263 10.878 1.00 0.00 H new ATOM 0 HA CYS A 36 -1.375 2.450 8.077 1.00 0.00 H new ATOM 0 HB2 CYS A 36 0.461 2.315 10.514 1.00 0.00 H new ATOM 0 HB3 CYS A 36 0.760 1.160 9.230 1.00 0.00 H new ATOM 508 N THR A 37 -1.617 -0.110 8.104 1.00 0.00 N ATOM 509 CA THR A 37 -2.182 -1.489 8.030 1.00 0.00 C ATOM 510 C THR A 37 -1.080 -2.474 7.492 1.00 0.00 C ATOM 511 O THR A 37 -0.368 -2.140 6.536 1.00 0.00 O ATOM 512 CB THR A 37 -3.467 -1.503 7.135 1.00 0.00 C ATOM 513 OG1 THR A 37 -3.904 -2.846 6.954 1.00 0.00 O ATOM 514 CG2 THR A 37 -3.320 -0.921 5.713 1.00 0.00 C ATOM 0 H THR A 37 -1.057 0.161 7.296 1.00 0.00 H new ATOM 0 HA THR A 37 -2.480 -1.822 9.024 1.00 0.00 H new ATOM 0 HB THR A 37 -4.163 -0.866 7.680 1.00 0.00 H new ATOM 0 HG1 THR A 37 -4.709 -2.856 6.395 1.00 0.00 H new ATOM 0 HG21 THR A 37 -4.275 -0.987 5.192 1.00 0.00 H new ATOM 0 HG22 THR A 37 -3.013 0.123 5.777 1.00 0.00 H new ATOM 0 HG23 THR A 37 -2.568 -1.488 5.164 1.00 0.00 H new