USER MOD reduce.3.24.130724 H: found=0, std=0, add=228, rem=0, adj=7 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+ 153:sc= 0 (180deg=-0.408) USER MOD Single : A 13 THR OG1 : rot 180:sc= -1.34 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= 0.0866 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 28:sc= 0.273 USER MOD ----------------------------------------------------------------- ATOM 46 N CYS A 4 8.910 8.698 7.835 1.00 0.00 N ATOM 47 CA CYS A 4 8.087 7.545 7.413 1.00 0.00 C ATOM 48 C CYS A 4 7.391 6.937 8.680 1.00 0.00 C ATOM 49 O CYS A 4 7.788 7.185 9.827 1.00 0.00 O ATOM 50 CB CYS A 4 8.916 6.493 6.683 1.00 0.00 C ATOM 51 SG CYS A 4 10.199 5.583 7.547 1.00 0.00 S ATOM 0 HA CYS A 4 7.332 7.887 6.706 1.00 0.00 H new ATOM 0 HB2 CYS A 4 8.219 5.760 6.277 1.00 0.00 H new ATOM 0 HB3 CYS A 4 9.388 6.988 5.834 1.00 0.00 H new ATOM 56 N ILE A 5 6.329 6.120 8.446 1.00 0.00 N ATOM 57 CA ILE A 5 5.540 5.517 9.596 1.00 0.00 C ATOM 58 C ILE A 5 5.811 3.999 9.522 1.00 0.00 C ATOM 59 O ILE A 5 5.075 3.230 8.900 1.00 0.00 O ATOM 60 CB ILE A 5 3.985 5.816 9.550 1.00 0.00 C ATOM 61 CG1 ILE A 5 3.786 7.334 9.439 1.00 0.00 C ATOM 62 CG2 ILE A 5 3.261 5.248 10.821 1.00 0.00 C ATOM 63 CD1 ILE A 5 2.374 7.814 9.300 1.00 0.00 C ATOM 0 H ILE A 5 5.996 5.861 7.517 1.00 0.00 H new ATOM 0 HA ILE A 5 5.863 5.965 10.536 1.00 0.00 H new ATOM 0 HB ILE A 5 3.544 5.321 8.685 1.00 0.00 H new ATOM 0 HG12 ILE A 5 4.220 7.801 10.324 1.00 0.00 H new ATOM 0 HG13 ILE A 5 4.354 7.691 8.580 1.00 0.00 H new ATOM 0 HG21 ILE A 5 2.195 5.468 10.761 1.00 0.00 H new ATOM 0 HG22 ILE A 5 3.406 4.169 10.871 1.00 0.00 H new ATOM 0 HG23 ILE A 5 3.678 5.712 11.715 1.00 0.00 H new ATOM 0 HD11 ILE A 5 2.365 8.902 9.231 1.00 0.00 H new ATOM 0 HD12 ILE A 5 1.932 7.389 8.399 1.00 0.00 H new ATOM 0 HD13 ILE A 5 1.796 7.501 10.169 1.00 0.00 H new ATOM 75 N ALA A 6 6.883 3.545 10.184 1.00 0.00 N ATOM 76 CA ALA A 6 7.326 2.117 10.076 1.00 0.00 C ATOM 77 C ALA A 6 6.477 1.104 10.940 1.00 0.00 C ATOM 78 O ALA A 6 6.907 -0.017 11.230 1.00 0.00 O ATOM 79 CB ALA A 6 8.799 2.094 10.538 1.00 0.00 C ATOM 0 H ALA A 6 7.462 4.121 10.794 1.00 0.00 H new ATOM 0 HA ALA A 6 7.191 1.785 9.047 1.00 0.00 H new ATOM 0 HB1 ALA A 6 9.182 1.075 10.482 1.00 0.00 H new ATOM 0 HB2 ALA A 6 9.393 2.741 9.892 1.00 0.00 H new ATOM 0 HB3 ALA A 6 8.863 2.450 11.566 1.00 0.00 H new ATOM 85 N GLU A 7 5.274 1.540 11.334 1.00 0.00 N ATOM 86 CA GLU A 7 4.402 0.874 12.320 1.00 0.00 C ATOM 87 C GLU A 7 3.257 0.051 11.696 1.00 0.00 C ATOM 88 O GLU A 7 2.878 0.203 10.533 1.00 0.00 O ATOM 89 CB GLU A 7 3.847 2.006 13.232 1.00 0.00 C ATOM 90 CG GLU A 7 4.844 2.771 14.137 1.00 0.00 C ATOM 91 CD GLU A 7 5.518 1.901 15.203 1.00 0.00 C ATOM 92 OE1 GLU A 7 5.015 1.661 16.300 1.00 0.00 O ATOM 93 OE2 GLU A 7 6.736 1.423 14.788 1.00 0.00 O ATOM 0 H GLU A 7 4.863 2.397 10.964 1.00 0.00 H new ATOM 0 HA GLU A 7 4.982 0.137 12.876 1.00 0.00 H new ATOM 0 HB2 GLU A 7 3.350 2.736 12.592 1.00 0.00 H new ATOM 0 HB3 GLU A 7 3.081 1.571 13.874 1.00 0.00 H new ATOM 0 HG2 GLU A 7 5.614 3.221 13.511 1.00 0.00 H new ATOM 0 HG3 GLU A 7 4.317 3.588 14.630 1.00 0.00 H new ATOM 101 N ASP A 8 2.712 -0.822 12.564 1.00 0.00 N ATOM 102 CA ASP A 8 1.449 -1.554 12.311 1.00 0.00 C ATOM 103 C ASP A 8 0.477 -0.817 13.270 1.00 0.00 C ATOM 104 O ASP A 8 0.649 -0.738 14.494 1.00 0.00 O ATOM 105 CB ASP A 8 1.454 -3.077 12.636 1.00 0.00 C ATOM 106 CG ASP A 8 2.767 -3.835 12.343 1.00 0.00 C ATOM 107 OD1 ASP A 8 3.329 -4.541 13.179 1.00 0.00 O ATOM 108 OD2 ASP A 8 3.230 -3.634 11.067 1.00 0.00 O ATOM 0 H ASP A 8 3.135 -1.043 13.466 1.00 0.00 H new ATOM 0 HA ASP A 8 1.205 -1.544 11.249 1.00 0.00 H new ATOM 0 HB2 ASP A 8 1.215 -3.202 13.692 1.00 0.00 H new ATOM 0 HB3 ASP A 8 0.652 -3.550 12.070 1.00 0.00 H new ATOM 114 N TYR A 9 -0.539 -0.259 12.626 1.00 0.00 N ATOM 115 CA TYR A 9 -1.521 0.717 13.203 1.00 0.00 C ATOM 116 C TYR A 9 -0.817 2.008 13.795 1.00 0.00 C ATOM 117 O TYR A 9 -1.300 2.578 14.780 1.00 0.00 O ATOM 118 CB TYR A 9 -2.390 -0.018 14.282 1.00 0.00 C ATOM 119 CG TYR A 9 -3.123 -1.295 13.810 1.00 0.00 C ATOM 120 CD1 TYR A 9 -3.988 -1.257 12.709 1.00 0.00 C ATOM 121 CD2 TYR A 9 -2.866 -2.521 14.436 1.00 0.00 C ATOM 122 CE1 TYR A 9 -4.585 -2.425 12.247 1.00 0.00 C ATOM 123 CE2 TYR A 9 -3.491 -3.683 13.990 1.00 0.00 C ATOM 124 CZ TYR A 9 -4.363 -3.630 12.906 1.00 0.00 C ATOM 125 OH TYR A 9 -5.028 -4.754 12.501 1.00 0.00 O ATOM 0 H TYR A 9 -0.730 -0.467 11.646 1.00 0.00 H new ATOM 0 HA TYR A 9 -2.166 1.078 12.402 1.00 0.00 H new ATOM 0 HB2 TYR A 9 -1.745 -0.282 15.120 1.00 0.00 H new ATOM 0 HB3 TYR A 9 -3.133 0.684 14.661 1.00 0.00 H new ATOM 0 HD1 TYR A 9 -4.192 -0.317 12.217 1.00 0.00 H new ATOM 0 HD2 TYR A 9 -2.180 -2.566 15.269 1.00 0.00 H new ATOM 0 HE1 TYR A 9 -5.222 -2.397 11.375 1.00 0.00 H new ATOM 0 HE2 TYR A 9 -3.299 -4.624 14.484 1.00 0.00 H new ATOM 0 HH TYR A 9 -4.761 -5.512 13.062 1.00 0.00 H new ATOM 135 N GLY A 10 0.264 2.525 13.148 1.00 0.00 N ATOM 136 CA GLY A 10 0.846 3.855 13.483 1.00 0.00 C ATOM 137 C GLY A 10 0.068 4.992 12.859 1.00 0.00 C ATOM 138 O GLY A 10 -0.405 4.924 11.725 1.00 0.00 O ATOM 0 H GLY A 10 0.749 2.041 12.392 1.00 0.00 H new ATOM 0 HA2 GLY A 10 0.863 3.980 14.566 1.00 0.00 H new ATOM 0 HA3 GLY A 10 1.880 3.894 13.141 1.00 0.00 H new ATOM 142 N LYS A 11 -0.036 6.046 13.651 1.00 0.00 N ATOM 143 CA LYS A 11 -0.945 7.179 13.324 1.00 0.00 C ATOM 144 C LYS A 11 -0.314 7.986 12.152 1.00 0.00 C ATOM 145 O LYS A 11 0.825 8.466 12.174 1.00 0.00 O ATOM 146 CB LYS A 11 -1.162 8.161 14.491 1.00 0.00 C ATOM 147 CG LYS A 11 -1.725 7.595 15.819 1.00 0.00 C ATOM 148 CD LYS A 11 -3.122 6.931 15.746 1.00 0.00 C ATOM 149 CE LYS A 11 -4.272 7.876 15.336 1.00 0.00 C ATOM 150 NZ LYS A 11 -5.577 7.191 15.363 1.00 0.00 N ATOM 0 H LYS A 11 0.484 6.159 14.521 1.00 0.00 H new ATOM 0 HA LYS A 11 -1.912 6.742 13.076 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -0.206 8.638 14.709 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -1.838 8.944 14.148 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -1.017 6.861 16.205 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -1.770 8.407 16.545 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -3.079 6.106 15.035 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -3.355 6.501 16.720 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -4.297 8.733 16.010 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -4.085 8.263 14.334 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -6.330 7.886 15.539 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -5.743 6.724 14.449 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -5.580 6.479 16.121 1.00 0.00 H new ATOM 163 N CYS A 12 -1.160 8.060 11.141 1.00 0.00 N ATOM 164 CA CYS A 12 -0.834 8.557 9.787 1.00 0.00 C ATOM 165 C CYS A 12 -1.943 9.521 9.301 1.00 0.00 C ATOM 166 O CYS A 12 -2.855 9.922 10.037 1.00 0.00 O ATOM 167 CB CYS A 12 -0.673 7.330 8.848 1.00 0.00 C ATOM 168 SG CYS A 12 -2.105 6.336 8.551 1.00 0.00 S ATOM 0 H CYS A 12 -2.134 7.768 11.228 1.00 0.00 H new ATOM 0 HA CYS A 12 0.099 9.120 9.790 1.00 0.00 H new ATOM 0 HB2 CYS A 12 -0.307 7.688 7.886 1.00 0.00 H new ATOM 0 HB3 CYS A 12 0.102 6.687 9.265 1.00 0.00 H new ATOM 173 N THR A 13 -1.811 9.928 8.031 1.00 0.00 N ATOM 174 CA THR A 13 -2.737 10.919 7.415 1.00 0.00 C ATOM 175 C THR A 13 -2.887 10.626 5.891 1.00 0.00 C ATOM 176 O THR A 13 -1.960 10.198 5.192 1.00 0.00 O ATOM 177 CB THR A 13 -2.197 12.399 7.601 1.00 0.00 C ATOM 178 OG1 THR A 13 -0.838 12.445 8.046 1.00 0.00 O ATOM 179 CG2 THR A 13 -2.958 13.197 8.652 1.00 0.00 C ATOM 0 H THR A 13 -1.079 9.595 7.404 1.00 0.00 H new ATOM 0 HA THR A 13 -3.702 10.830 7.913 1.00 0.00 H new ATOM 0 HB THR A 13 -2.321 12.824 6.605 1.00 0.00 H new ATOM 0 HG1 THR A 13 -0.557 13.379 8.142 1.00 0.00 H new ATOM 0 HG21 THR A 13 -2.534 14.199 8.725 1.00 0.00 H new ATOM 0 HG22 THR A 13 -4.008 13.267 8.366 1.00 0.00 H new ATOM 0 HG23 THR A 13 -2.877 12.697 9.617 1.00 0.00 H new ATOM 187 N TRP A 14 -4.101 10.949 5.403 1.00 0.00 N ATOM 188 CA TRP A 14 -4.419 11.006 3.944 1.00 0.00 C ATOM 189 C TRP A 14 -4.109 12.482 3.559 1.00 0.00 C ATOM 190 O TRP A 14 -4.858 13.413 3.879 1.00 0.00 O ATOM 191 CB TRP A 14 -5.894 10.621 3.651 1.00 0.00 C ATOM 192 CG TRP A 14 -6.288 9.139 3.820 1.00 0.00 C ATOM 193 CD1 TRP A 14 -5.475 7.995 3.609 1.00 0.00 C ATOM 194 CD2 TRP A 14 -7.543 8.636 4.132 1.00 0.00 C ATOM 195 NE1 TRP A 14 -6.191 6.800 3.790 1.00 0.00 N ATOM 196 CE2 TRP A 14 -7.473 7.219 4.104 1.00 0.00 C ATOM 197 CE3 TRP A 14 -8.767 9.286 4.445 1.00 0.00 C ATOM 198 CZ2 TRP A 14 -8.626 6.445 4.379 1.00 0.00 C ATOM 199 CZ3 TRP A 14 -9.886 8.500 4.723 1.00 0.00 C ATOM 200 CH2 TRP A 14 -9.817 7.102 4.689 1.00 0.00 C ATOM 0 H TRP A 14 -4.895 11.179 6.001 1.00 0.00 H new ATOM 0 HA TRP A 14 -3.838 10.291 3.361 1.00 0.00 H new ATOM 0 HB2 TRP A 14 -6.533 11.216 4.303 1.00 0.00 H new ATOM 0 HB3 TRP A 14 -6.122 10.915 2.627 1.00 0.00 H new ATOM 0 HD1 TRP A 14 -4.430 8.038 3.341 1.00 0.00 H new ATOM 0 HE1 TRP A 14 -5.846 5.844 3.709 1.00 0.00 H new ATOM 0 HE3 TRP A 14 -8.830 10.364 4.467 1.00 0.00 H new ATOM 0 HZ2 TRP A 14 -8.584 5.366 4.349 1.00 0.00 H new ATOM 0 HZ3 TRP A 14 -10.822 8.979 4.969 1.00 0.00 H new ATOM 0 HH2 TRP A 14 -10.702 6.522 4.907 1.00 0.00 H new ATOM 211 N GLY A 15 -2.939 12.662 2.925 1.00 0.00 N ATOM 212 CA GLY A 15 -2.312 13.996 2.733 1.00 0.00 C ATOM 213 C GLY A 15 -1.440 14.175 4.004 1.00 0.00 C ATOM 214 O GLY A 15 -1.808 14.911 4.924 1.00 0.00 O ATOM 0 H GLY A 15 -2.396 11.894 2.529 1.00 0.00 H new ATOM 0 HA2 GLY A 15 -1.709 14.029 1.825 1.00 0.00 H new ATOM 0 HA3 GLY A 15 -3.061 14.783 2.647 1.00 0.00 H new ATOM 218 N GLY A 16 -0.325 13.430 4.039 1.00 0.00 N ATOM 219 CA GLY A 16 0.479 13.235 5.258 1.00 0.00 C ATOM 220 C GLY A 16 1.719 12.364 5.014 1.00 0.00 C ATOM 221 O GLY A 16 2.231 12.237 3.895 1.00 0.00 O ATOM 0 H GLY A 16 0.046 12.944 3.222 1.00 0.00 H new ATOM 0 HA2 GLY A 16 0.791 14.206 5.642 1.00 0.00 H new ATOM 0 HA3 GLY A 16 -0.140 12.772 6.027 1.00 0.00 H new ATOM 225 N THR A 17 2.153 11.719 6.109 1.00 0.00 N ATOM 226 CA THR A 17 3.160 10.618 6.024 1.00 0.00 C ATOM 227 C THR A 17 2.294 9.321 5.859 1.00 0.00 C ATOM 228 O THR A 17 1.263 9.103 6.517 1.00 0.00 O ATOM 229 CB THR A 17 4.094 10.456 7.283 1.00 0.00 C ATOM 230 OG1 THR A 17 4.451 11.733 7.802 1.00 0.00 O ATOM 231 CG2 THR A 17 5.405 9.724 6.929 1.00 0.00 C ATOM 0 H THR A 17 1.836 11.927 7.056 1.00 0.00 H new ATOM 0 HA THR A 17 3.850 10.828 5.207 1.00 0.00 H new ATOM 0 HB THR A 17 3.533 9.876 8.016 1.00 0.00 H new ATOM 0 HG1 THR A 17 5.030 11.618 8.585 1.00 0.00 H new ATOM 0 HG21 THR A 17 6.023 9.631 7.822 1.00 0.00 H new ATOM 0 HG22 THR A 17 5.174 8.731 6.543 1.00 0.00 H new ATOM 0 HG23 THR A 17 5.946 10.292 6.171 1.00 0.00 H new ATOM 239 N LYS A 18 2.792 8.477 4.951 1.00 0.00 N ATOM 240 CA LYS A 18 2.310 7.083 4.768 1.00 0.00 C ATOM 241 C LYS A 18 3.304 6.174 5.530 1.00 0.00 C ATOM 242 O LYS A 18 4.268 6.586 6.193 1.00 0.00 O ATOM 243 CB LYS A 18 2.202 6.719 3.252 1.00 0.00 C ATOM 244 CG LYS A 18 1.411 7.656 2.303 1.00 0.00 C ATOM 245 CD LYS A 18 2.215 8.826 1.694 1.00 0.00 C ATOM 246 CE LYS A 18 1.349 9.731 0.799 1.00 0.00 C ATOM 247 NZ LYS A 18 2.132 10.850 0.244 1.00 0.00 N ATOM 0 H LYS A 18 3.546 8.732 4.313 1.00 0.00 H new ATOM 0 HA LYS A 18 1.304 6.951 5.166 1.00 0.00 H new ATOM 0 HB2 LYS A 18 3.216 6.637 2.861 1.00 0.00 H new ATOM 0 HB3 LYS A 18 1.753 5.728 3.184 1.00 0.00 H new ATOM 0 HG2 LYS A 18 1.002 7.057 1.489 1.00 0.00 H new ATOM 0 HG3 LYS A 18 0.564 8.068 2.852 1.00 0.00 H new ATOM 0 HD2 LYS A 18 2.649 9.422 2.497 1.00 0.00 H new ATOM 0 HD3 LYS A 18 3.044 8.428 1.109 1.00 0.00 H new ATOM 0 HE2 LYS A 18 0.926 9.142 -0.015 1.00 0.00 H new ATOM 0 HE3 LYS A 18 0.512 10.123 1.377 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 1.519 11.440 -0.354 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 2.515 11.425 1.021 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 2.916 10.475 -0.328 1.00 0.00 H new ATOM 260 N CYS A 19 3.038 4.878 5.433 1.00 0.00 N ATOM 261 CA CYS A 19 3.848 3.885 6.182 1.00 0.00 C ATOM 262 C CYS A 19 5.214 3.670 5.480 1.00 0.00 C ATOM 263 O CYS A 19 5.358 3.893 4.266 1.00 0.00 O ATOM 264 CB CYS A 19 3.078 2.562 6.251 1.00 0.00 C ATOM 265 SG CYS A 19 1.549 2.771 7.136 1.00 0.00 S ATOM 0 H CYS A 19 2.291 4.482 4.863 1.00 0.00 H new ATOM 0 HA CYS A 19 4.033 4.253 7.191 1.00 0.00 H new ATOM 0 HB2 CYS A 19 2.874 2.201 5.243 1.00 0.00 H new ATOM 0 HB3 CYS A 19 3.689 1.805 6.743 1.00 0.00 H new ATOM 270 N CYS A 20 6.233 3.265 6.276 1.00 0.00 N ATOM 271 CA CYS A 20 7.637 3.288 5.804 1.00 0.00 C ATOM 272 C CYS A 20 7.849 2.220 4.669 1.00 0.00 C ATOM 273 O CYS A 20 6.904 1.598 4.190 1.00 0.00 O ATOM 274 CB CYS A 20 8.614 3.041 6.980 1.00 0.00 C ATOM 275 SG CYS A 20 10.221 3.789 6.635 1.00 0.00 S ATOM 0 H CYS A 20 6.112 2.925 7.230 1.00 0.00 H new ATOM 0 HA CYS A 20 7.847 4.275 5.392 1.00 0.00 H new ATOM 0 HB2 CYS A 20 8.201 3.460 7.898 1.00 0.00 H new ATOM 0 HB3 CYS A 20 8.732 1.970 7.143 1.00 0.00 H new ATOM 280 N ARG A 21 9.115 2.038 4.262 1.00 0.00 N ATOM 281 CA ARG A 21 9.646 1.320 3.046 1.00 0.00 C ATOM 282 C ARG A 21 8.605 0.758 2.014 1.00 0.00 C ATOM 283 O ARG A 21 8.556 -0.398 1.582 1.00 0.00 O ATOM 284 CB ARG A 21 10.509 0.148 3.628 1.00 0.00 C ATOM 285 CG ARG A 21 9.803 -0.940 4.488 1.00 0.00 C ATOM 286 CD ARG A 21 10.733 -2.097 4.890 1.00 0.00 C ATOM 287 NE ARG A 21 9.988 -3.107 5.708 1.00 0.00 N ATOM 288 CZ ARG A 21 10.348 -4.240 6.167 1.00 0.00 C ATOM 289 NH1 ARG A 21 11.560 -4.751 5.970 1.00 0.00 N ATOM 290 NH2 ARG A 21 9.478 -4.939 6.872 1.00 0.00 N ATOM 0 H ARG A 21 9.883 2.419 4.815 1.00 0.00 H new ATOM 0 HA ARG A 21 10.185 2.051 2.443 1.00 0.00 H new ATOM 0 HB2 ARG A 21 10.993 -0.354 2.790 1.00 0.00 H new ATOM 0 HB3 ARG A 21 11.300 0.589 4.235 1.00 0.00 H new ATOM 0 HG2 ARG A 21 9.401 -0.477 5.389 1.00 0.00 H new ATOM 0 HG3 ARG A 21 8.956 -1.341 3.931 1.00 0.00 H new ATOM 0 HD2 ARG A 21 11.140 -2.572 3.997 1.00 0.00 H new ATOM 0 HD3 ARG A 21 11.579 -1.711 5.459 1.00 0.00 H new ATOM 0 HE ARG A 21 9.030 -2.843 5.936 1.00 0.00 H new ATOM 0 HH11 ARG A 21 12.251 -4.231 5.430 1.00 0.00 H new ATOM 0 HH12 ARG A 21 11.798 -5.663 6.359 1.00 0.00 H new ATOM 0 HH21 ARG A 21 8.542 -4.569 7.038 1.00 0.00 H new ATOM 0 HH22 ARG A 21 9.742 -5.849 7.250 1.00 0.00 H new ATOM 303 N GLY A 22 7.806 1.758 1.615 1.00 0.00 N ATOM 304 CA GLY A 22 6.698 1.626 0.649 1.00 0.00 C ATOM 305 C GLY A 22 5.478 0.819 1.101 1.00 0.00 C ATOM 306 O GLY A 22 5.169 -0.223 0.515 1.00 0.00 O ATOM 0 H GLY A 22 7.913 2.710 1.964 1.00 0.00 H new ATOM 0 HA2 GLY A 22 6.362 2.627 0.380 1.00 0.00 H new ATOM 0 HA3 GLY A 22 7.091 1.167 -0.258 1.00 0.00 H new ATOM 310 N ARG A 23 4.808 1.332 2.136 1.00 0.00 N ATOM 311 CA ARG A 23 3.619 0.660 2.728 1.00 0.00 C ATOM 312 C ARG A 23 2.388 1.650 2.729 1.00 0.00 C ATOM 313 O ARG A 23 2.559 2.854 2.997 1.00 0.00 O ATOM 314 CB ARG A 23 3.942 0.208 4.179 1.00 0.00 C ATOM 315 CG ARG A 23 4.885 -0.967 4.453 1.00 0.00 C ATOM 316 CD ARG A 23 4.413 -2.332 3.924 1.00 0.00 C ATOM 317 NE ARG A 23 5.422 -3.389 4.252 1.00 0.00 N ATOM 318 CZ ARG A 23 5.296 -4.588 4.666 1.00 0.00 C ATOM 319 NH1 ARG A 23 4.118 -5.156 4.902 1.00 0.00 N ATOM 320 NH2 ARG A 23 6.389 -5.300 4.871 1.00 0.00 N ATOM 0 H ARG A 23 5.059 2.210 2.591 1.00 0.00 H new ATOM 0 HA ARG A 23 3.366 -0.216 2.131 1.00 0.00 H new ATOM 0 HB2 ARG A 23 4.353 1.074 4.698 1.00 0.00 H new ATOM 0 HB3 ARG A 23 2.992 -0.028 4.658 1.00 0.00 H new ATOM 0 HG2 ARG A 23 5.856 -0.742 4.011 1.00 0.00 H new ATOM 0 HG3 ARG A 23 5.035 -1.046 5.530 1.00 0.00 H new ATOM 0 HD2 ARG A 23 3.450 -2.588 4.365 1.00 0.00 H new ATOM 0 HD3 ARG A 23 4.266 -2.281 2.845 1.00 0.00 H new ATOM 0 HE ARG A 23 6.390 -3.095 4.120 1.00 0.00 H new ATOM 0 HH11 ARG A 23 3.258 -4.628 4.752 1.00 0.00 H new ATOM 0 HH12 ARG A 23 4.074 -6.120 5.233 1.00 0.00 H new ATOM 0 HH21 ARG A 23 7.306 -4.888 4.698 1.00 0.00 H new ATOM 0 HH22 ARG A 23 6.316 -6.262 5.202 1.00 0.00 H new ATOM 333 N PRO A 24 1.121 1.181 2.501 1.00 0.00 N ATOM 334 CA PRO A 24 -0.087 2.046 2.513 1.00 0.00 C ATOM 335 C PRO A 24 -0.661 2.329 3.940 1.00 0.00 C ATOM 336 O PRO A 24 -0.326 1.669 4.932 1.00 0.00 O ATOM 337 CB PRO A 24 -1.062 1.250 1.620 1.00 0.00 C ATOM 338 CG PRO A 24 -0.699 -0.218 1.846 1.00 0.00 C ATOM 339 CD PRO A 24 0.815 -0.197 2.055 1.00 0.00 C ATOM 0 HA PRO A 24 0.117 3.055 2.155 1.00 0.00 H new ATOM 0 HB2 PRO A 24 -2.098 1.447 1.894 1.00 0.00 H new ATOM 0 HB3 PRO A 24 -0.952 1.527 0.571 1.00 0.00 H new ATOM 0 HG2 PRO A 24 -1.216 -0.628 2.714 1.00 0.00 H new ATOM 0 HG3 PRO A 24 -0.975 -0.834 0.990 1.00 0.00 H new ATOM 0 HD2 PRO A 24 1.121 -0.930 2.801 1.00 0.00 H new ATOM 0 HD3 PRO A 24 1.344 -0.440 1.134 1.00 0.00 H new ATOM 347 N CYS A 25 -1.575 3.313 3.989 1.00 0.00 N ATOM 348 CA CYS A 25 -2.382 3.626 5.198 1.00 0.00 C ATOM 349 C CYS A 25 -3.899 3.609 4.813 1.00 0.00 C ATOM 350 O CYS A 25 -4.305 3.875 3.675 1.00 0.00 O ATOM 351 CB CYS A 25 -1.971 5.014 5.768 1.00 0.00 C ATOM 352 SG CYS A 25 -1.395 4.845 7.436 1.00 0.00 S ATOM 0 H CYS A 25 -1.781 3.919 3.195 1.00 0.00 H new ATOM 0 HA CYS A 25 -2.201 2.878 5.970 1.00 0.00 H new ATOM 0 HB2 CYS A 25 -1.189 5.453 5.148 1.00 0.00 H new ATOM 0 HB3 CYS A 25 -2.822 5.695 5.737 1.00 0.00 H new ATOM 357 N ARG A 26 -4.733 3.302 5.819 1.00 0.00 N ATOM 358 CA ARG A 26 -6.215 3.404 5.741 1.00 0.00 C ATOM 359 C ARG A 26 -6.660 3.841 7.159 1.00 0.00 C ATOM 360 O ARG A 26 -6.090 3.409 8.176 1.00 0.00 O ATOM 361 CB ARG A 26 -6.881 2.058 5.338 1.00 0.00 C ATOM 362 CG ARG A 26 -8.343 2.212 4.853 1.00 0.00 C ATOM 363 CD ARG A 26 -9.089 0.894 4.572 1.00 0.00 C ATOM 364 NE ARG A 26 -9.541 0.216 5.815 1.00 0.00 N ATOM 365 CZ ARG A 26 -10.556 -0.670 5.880 1.00 0.00 C ATOM 366 NH1 ARG A 26 -11.275 -1.057 4.828 1.00 0.00 N ATOM 367 NH2 ARG A 26 -10.859 -1.186 7.055 1.00 0.00 N ATOM 0 H ARG A 26 -4.402 2.971 6.725 1.00 0.00 H new ATOM 0 HA ARG A 26 -6.520 4.113 4.971 1.00 0.00 H new ATOM 0 HB2 ARG A 26 -6.292 1.593 4.548 1.00 0.00 H new ATOM 0 HB3 ARG A 26 -6.860 1.381 6.192 1.00 0.00 H new ATOM 0 HG2 ARG A 26 -8.900 2.772 5.604 1.00 0.00 H new ATOM 0 HG3 ARG A 26 -8.345 2.812 3.943 1.00 0.00 H new ATOM 0 HD2 ARG A 26 -9.953 1.098 3.939 1.00 0.00 H new ATOM 0 HD3 ARG A 26 -8.436 0.223 4.014 1.00 0.00 H new ATOM 0 HE ARG A 26 -9.049 0.436 6.681 1.00 0.00 H new ATOM 0 HH11 ARG A 26 -11.070 -0.679 3.903 1.00 0.00 H new ATOM 0 HH12 ARG A 26 -12.030 -1.732 4.947 1.00 0.00 H new ATOM 0 HH21 ARG A 26 -10.331 -0.913 7.884 1.00 0.00 H new ATOM 0 HH22 ARG A 26 -11.622 -1.859 7.135 1.00 0.00 H new ATOM 380 N CYS A 27 -7.676 4.723 7.258 1.00 0.00 N ATOM 381 CA CYS A 27 -7.963 5.355 8.563 1.00 0.00 C ATOM 382 C CYS A 27 -8.654 4.401 9.592 1.00 0.00 C ATOM 383 O CYS A 27 -9.143 3.305 9.302 1.00 0.00 O ATOM 384 CB CYS A 27 -8.903 6.591 8.375 1.00 0.00 C ATOM 385 SG CYS A 27 -8.131 8.156 7.929 1.00 0.00 S ATOM 0 H CYS A 27 -8.286 5.004 6.490 1.00 0.00 H new ATOM 0 HA CYS A 27 -6.988 5.639 8.960 1.00 0.00 H new ATOM 0 HB2 CYS A 27 -9.635 6.344 7.605 1.00 0.00 H new ATOM 0 HB3 CYS A 27 -9.455 6.740 9.303 1.00 0.00 H new ATOM 390 N SER A 28 -8.646 4.929 10.834 1.00 0.00 N ATOM 391 CA SER A 28 -9.341 4.383 12.025 1.00 0.00 C ATOM 392 C SER A 28 -10.892 4.244 11.838 1.00 0.00 C ATOM 393 O SER A 28 -11.459 4.298 10.741 1.00 0.00 O ATOM 394 CB SER A 28 -8.924 5.366 13.169 1.00 0.00 C ATOM 395 OG SER A 28 -9.042 4.740 14.439 1.00 0.00 O ATOM 0 H SER A 28 -8.133 5.785 11.046 1.00 0.00 H new ATOM 0 HA SER A 28 -9.053 3.354 12.242 1.00 0.00 H new ATOM 0 HB2 SER A 28 -7.897 5.696 13.015 1.00 0.00 H new ATOM 0 HB3 SER A 28 -9.553 6.256 13.137 1.00 0.00 H new ATOM 0 HG SER A 28 -8.775 5.370 15.140 1.00 0.00 H new ATOM 401 N MET A 29 -11.554 4.017 12.971 1.00 0.00 N ATOM 402 CA MET A 29 -13.008 3.684 13.060 1.00 0.00 C ATOM 403 C MET A 29 -13.954 4.858 12.661 1.00 0.00 C ATOM 404 O MET A 29 -14.988 4.625 12.029 1.00 0.00 O ATOM 405 CB MET A 29 -13.288 3.275 14.534 1.00 0.00 C ATOM 406 CG MET A 29 -14.468 2.310 14.719 1.00 0.00 C ATOM 407 SD MET A 29 -14.098 0.732 13.922 1.00 0.00 S ATOM 408 CE MET A 29 -15.603 -0.192 14.288 1.00 0.00 C ATOM 0 H MET A 29 -11.100 4.056 13.884 1.00 0.00 H new ATOM 0 HA MET A 29 -13.217 2.884 12.350 1.00 0.00 H new ATOM 0 HB2 MET A 29 -12.391 2.813 14.945 1.00 0.00 H new ATOM 0 HB3 MET A 29 -13.478 4.176 15.117 1.00 0.00 H new ATOM 0 HG2 MET A 29 -14.660 2.155 15.781 1.00 0.00 H new ATOM 0 HG3 MET A 29 -15.373 2.741 14.291 1.00 0.00 H new ATOM 0 HE1 MET A 29 -15.529 -1.192 13.861 1.00 0.00 H new ATOM 0 HE2 MET A 29 -15.730 -0.267 15.368 1.00 0.00 H new ATOM 0 HE3 MET A 29 -16.461 0.324 13.857 1.00 0.00 H new ATOM 418 N ILE A 30 -13.598 6.094 13.054 1.00 0.00 N ATOM 419 CA ILE A 30 -14.424 7.317 12.788 1.00 0.00 C ATOM 420 C ILE A 30 -14.331 7.771 11.288 1.00 0.00 C ATOM 421 O ILE A 30 -15.367 8.153 10.736 1.00 0.00 O ATOM 422 CB ILE A 30 -13.983 8.509 13.740 1.00 0.00 C ATOM 423 CG1 ILE A 30 -12.435 8.749 13.825 1.00 0.00 C ATOM 424 CG2 ILE A 30 -14.524 8.201 15.163 1.00 0.00 C ATOM 425 CD1 ILE A 30 -12.013 10.092 14.445 1.00 0.00 C ATOM 0 H ILE A 30 -12.736 6.288 13.564 1.00 0.00 H new ATOM 0 HA ILE A 30 -15.461 7.055 12.997 1.00 0.00 H new ATOM 0 HB ILE A 30 -14.397 9.423 13.314 1.00 0.00 H new ATOM 0 HG12 ILE A 30 -11.990 7.942 14.408 1.00 0.00 H new ATOM 0 HG13 ILE A 30 -12.018 8.684 12.820 1.00 0.00 H new ATOM 0 HG21 ILE A 30 -14.237 9.003 15.843 1.00 0.00 H new ATOM 0 HG22 ILE A 30 -15.611 8.124 15.130 1.00 0.00 H new ATOM 0 HG23 ILE A 30 -14.104 7.259 15.516 1.00 0.00 H new ATOM 0 HD11 ILE A 30 -10.925 10.161 14.458 1.00 0.00 H new ATOM 0 HD12 ILE A 30 -12.421 10.911 13.852 1.00 0.00 H new ATOM 0 HD13 ILE A 30 -12.393 10.157 15.465 1.00 0.00 H new ATOM 437 N GLY A 31 -13.149 7.734 10.646 1.00 0.00 N ATOM 438 CA GLY A 31 -12.958 8.249 9.263 1.00 0.00 C ATOM 439 C GLY A 31 -11.725 9.158 9.061 1.00 0.00 C ATOM 440 O GLY A 31 -11.018 9.011 8.062 1.00 0.00 O ATOM 0 H GLY A 31 -12.300 7.350 11.061 1.00 0.00 H new ATOM 0 HA2 GLY A 31 -12.878 7.400 8.585 1.00 0.00 H new ATOM 0 HA3 GLY A 31 -13.850 8.805 8.974 1.00 0.00 H new ATOM 444 N THR A 32 -11.508 10.107 9.987 1.00 0.00 N ATOM 445 CA THR A 32 -10.299 10.988 10.007 1.00 0.00 C ATOM 446 C THR A 32 -9.318 10.495 11.121 1.00 0.00 C ATOM 447 O THR A 32 -9.681 9.709 12.003 1.00 0.00 O ATOM 448 CB THR A 32 -10.710 12.476 10.279 1.00 0.00 C ATOM 449 OG1 THR A 32 -11.489 12.574 11.473 1.00 0.00 O ATOM 450 CG2 THR A 32 -11.550 13.076 9.135 1.00 0.00 C ATOM 0 H THR A 32 -12.159 10.295 10.749 1.00 0.00 H new ATOM 0 HA THR A 32 -9.806 10.938 9.036 1.00 0.00 H new ATOM 0 HB THR A 32 -9.776 13.030 10.370 1.00 0.00 H new ATOM 0 HG1 THR A 32 -11.735 13.510 11.627 1.00 0.00 H new ATOM 0 HG21 THR A 32 -11.807 14.108 9.375 1.00 0.00 H new ATOM 0 HG22 THR A 32 -10.975 13.051 8.210 1.00 0.00 H new ATOM 0 HG23 THR A 32 -12.463 12.494 9.010 1.00 0.00 H new ATOM 458 N ASN A 33 -8.050 10.977 11.060 1.00 0.00 N ATOM 459 CA ASN A 33 -6.917 10.583 11.963 1.00 0.00 C ATOM 460 C ASN A 33 -6.557 9.113 11.620 1.00 0.00 C ATOM 461 O ASN A 33 -6.899 8.178 12.356 1.00 0.00 O ATOM 462 CB ASN A 33 -7.265 10.739 13.485 1.00 0.00 C ATOM 463 CG ASN A 33 -7.350 12.195 13.981 1.00 0.00 C ATOM 464 OD1 ASN A 33 -6.335 12.846 14.226 1.00 0.00 O ATOM 465 ND2 ASN A 33 -8.552 12.731 14.140 1.00 0.00 N ATOM 0 H ASN A 33 -7.771 11.670 10.365 1.00 0.00 H new ATOM 0 HA ASN A 33 -6.070 11.249 11.795 1.00 0.00 H new ATOM 0 HB2 ASN A 33 -8.219 10.248 13.678 1.00 0.00 H new ATOM 0 HB3 ASN A 33 -6.512 10.213 14.072 1.00 0.00 H new ATOM 0 HD21 ASN A 33 -8.642 13.692 14.468 1.00 0.00 H new ATOM 0 HD22 ASN A 33 -9.387 12.182 13.934 1.00 0.00 H new ATOM 472 N CYS A 34 -5.868 8.926 10.472 1.00 0.00 N ATOM 473 CA CYS A 34 -5.669 7.557 9.923 1.00 0.00 C ATOM 474 C CYS A 34 -4.669 6.708 10.777 1.00 0.00 C ATOM 475 O CYS A 34 -3.979 7.224 11.662 1.00 0.00 O ATOM 476 CB CYS A 34 -5.106 7.606 8.468 1.00 0.00 C ATOM 477 SG CYS A 34 -6.322 7.918 7.184 1.00 0.00 S ATOM 0 H CYS A 34 -5.451 9.675 9.920 1.00 0.00 H new ATOM 0 HA CYS A 34 -6.654 7.092 9.943 1.00 0.00 H new ATOM 0 HB2 CYS A 34 -4.342 8.382 8.418 1.00 0.00 H new ATOM 0 HB3 CYS A 34 -4.612 6.658 8.255 1.00 0.00 H new ATOM 482 N GLU A 35 -4.611 5.386 10.487 1.00 0.00 N ATOM 483 CA GLU A 35 -3.543 4.498 11.065 1.00 0.00 C ATOM 484 C GLU A 35 -2.912 3.608 9.935 1.00 0.00 C ATOM 485 O GLU A 35 -3.386 3.553 8.796 1.00 0.00 O ATOM 486 CB GLU A 35 -4.089 3.552 12.180 1.00 0.00 C ATOM 487 CG GLU A 35 -5.196 4.064 13.126 1.00 0.00 C ATOM 488 CD GLU A 35 -5.709 2.995 14.085 1.00 0.00 C ATOM 489 OE1 GLU A 35 -6.746 2.361 13.890 1.00 0.00 O ATOM 490 OE2 GLU A 35 -4.888 2.830 15.172 1.00 0.00 O ATOM 0 H GLU A 35 -5.270 4.908 9.872 1.00 0.00 H new ATOM 0 HA GLU A 35 -2.797 5.159 11.506 1.00 0.00 H new ATOM 0 HB2 GLU A 35 -4.464 2.652 11.692 1.00 0.00 H new ATOM 0 HB3 GLU A 35 -3.243 3.250 12.798 1.00 0.00 H new ATOM 0 HG2 GLU A 35 -4.812 4.906 13.702 1.00 0.00 H new ATOM 0 HG3 GLU A 35 -6.029 4.439 12.531 1.00 0.00 H new ATOM 498 N CYS A 36 -1.811 2.900 10.277 1.00 0.00 N ATOM 499 CA CYS A 36 -0.967 2.166 9.285 1.00 0.00 C ATOM 500 C CYS A 36 -1.642 0.789 9.003 1.00 0.00 C ATOM 501 O CYS A 36 -2.023 0.067 9.933 1.00 0.00 O ATOM 502 CB CYS A 36 0.515 1.896 9.771 1.00 0.00 C ATOM 503 SG CYS A 36 1.286 1.204 8.318 1.00 0.00 S ATOM 0 H CYS A 36 -1.478 2.817 11.238 1.00 0.00 H new ATOM 0 HA CYS A 36 -0.898 2.797 8.399 1.00 0.00 H new ATOM 0 HB2 CYS A 36 1.009 2.813 10.093 1.00 0.00 H new ATOM 0 HB3 CYS A 36 0.545 1.205 10.613 1.00 0.00 H new ATOM 508 N THR A 37 -1.749 0.414 7.712 1.00 0.00 N ATOM 509 CA THR A 37 -2.205 -0.953 7.325 1.00 0.00 C ATOM 510 C THR A 37 -0.921 -1.813 7.039 1.00 0.00 C ATOM 511 O THR A 37 -0.148 -1.446 6.145 1.00 0.00 O ATOM 512 CB THR A 37 -3.117 -0.951 6.061 1.00 0.00 C ATOM 513 OG1 THR A 37 -2.533 -0.212 4.992 1.00 0.00 O ATOM 514 CG2 THR A 37 -4.485 -0.318 6.352 1.00 0.00 C ATOM 0 H THR A 37 -1.531 1.023 6.923 1.00 0.00 H new ATOM 0 HA THR A 37 -2.802 -1.364 8.139 1.00 0.00 H new ATOM 0 HB THR A 37 -3.234 -1.997 5.779 1.00 0.00 H new ATOM 0 HG1 THR A 37 -1.557 -0.232 5.075 1.00 0.00 H new ATOM 0 HG21 THR A 37 -5.093 -0.334 5.448 1.00 0.00 H new ATOM 0 HG22 THR A 37 -4.987 -0.883 7.137 1.00 0.00 H new ATOM 0 HG23 THR A 37 -4.347 0.713 6.678 1.00 0.00 H new