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= -0.0439 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= 0.129 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 37:sc= 0.093 USER MOD ----------------------------------------------------------------- ATOM 46 N CYS A 4 8.771 8.806 8.498 1.00 0.00 N ATOM 47 CA CYS A 4 7.921 7.724 7.940 1.00 0.00 C ATOM 48 C CYS A 4 6.995 7.115 9.051 1.00 0.00 C ATOM 49 O CYS A 4 7.142 7.419 10.242 1.00 0.00 O ATOM 50 CB CYS A 4 8.814 6.661 7.312 1.00 0.00 C ATOM 51 SG CYS A 4 9.966 5.710 8.319 1.00 0.00 S ATOM 0 HA CYS A 4 7.268 8.134 7.169 1.00 0.00 H new ATOM 0 HB2 CYS A 4 8.159 5.946 6.814 1.00 0.00 H new ATOM 0 HB3 CYS A 4 9.399 7.153 6.535 1.00 0.00 H new ATOM 56 N ILE A 5 6.027 6.237 8.645 1.00 0.00 N ATOM 57 CA ILE A 5 5.206 5.471 9.666 1.00 0.00 C ATOM 58 C ILE A 5 5.769 4.038 9.614 1.00 0.00 C ATOM 59 O ILE A 5 5.321 3.187 8.839 1.00 0.00 O ATOM 60 CB ILE A 5 3.641 5.396 9.411 1.00 0.00 C ATOM 61 CG1 ILE A 5 3.046 6.725 8.901 1.00 0.00 C ATOM 62 CG2 ILE A 5 2.922 4.971 10.727 1.00 0.00 C ATOM 63 CD1 ILE A 5 3.130 7.895 9.849 1.00 0.00 C ATOM 0 H ILE A 5 5.795 6.041 7.671 1.00 0.00 H new ATOM 0 HA ILE A 5 5.293 5.991 10.620 1.00 0.00 H new ATOM 0 HB ILE A 5 3.479 4.656 8.627 1.00 0.00 H new ATOM 0 HG12 ILE A 5 3.554 6.996 7.975 1.00 0.00 H new ATOM 0 HG13 ILE A 5 1.998 6.559 8.652 1.00 0.00 H new ATOM 0 HG21 ILE A 5 1.847 4.919 10.554 1.00 0.00 H new ATOM 0 HG22 ILE A 5 3.287 3.993 11.041 1.00 0.00 H new ATOM 0 HG23 ILE A 5 3.129 5.703 11.507 1.00 0.00 H new ATOM 0 HD11 ILE A 5 2.681 8.773 9.384 1.00 0.00 H new ATOM 0 HD12 ILE A 5 2.595 7.658 10.768 1.00 0.00 H new ATOM 0 HD13 ILE A 5 4.175 8.101 10.081 1.00 0.00 H new ATOM 75 N ALA A 6 6.765 3.752 10.460 1.00 0.00 N ATOM 76 CA ALA A 6 7.412 2.405 10.459 1.00 0.00 C ATOM 77 C ALA A 6 6.596 1.306 11.241 1.00 0.00 C ATOM 78 O ALA A 6 7.148 0.290 11.667 1.00 0.00 O ATOM 79 CB ALA A 6 8.798 2.608 11.099 1.00 0.00 C ATOM 0 H ALA A 6 7.144 4.407 11.144 1.00 0.00 H new ATOM 0 HA ALA A 6 7.469 2.029 9.438 1.00 0.00 H new ATOM 0 HB1 ALA A 6 9.328 1.656 11.130 1.00 0.00 H new ATOM 0 HB2 ALA A 6 9.370 3.323 10.508 1.00 0.00 H new ATOM 0 HB3 ALA A 6 8.678 2.989 12.113 1.00 0.00 H new ATOM 85 N GLU A 7 5.286 1.546 11.409 1.00 0.00 N ATOM 86 CA GLU A 7 4.377 0.778 12.285 1.00 0.00 C ATOM 87 C GLU A 7 3.228 0.096 11.519 1.00 0.00 C ATOM 88 O GLU A 7 2.899 0.418 10.376 1.00 0.00 O ATOM 89 CB GLU A 7 3.840 1.782 13.353 1.00 0.00 C ATOM 90 CG GLU A 7 4.788 2.186 14.508 1.00 0.00 C ATOM 91 CD GLU A 7 5.859 3.228 14.163 1.00 0.00 C ATOM 92 OE1 GLU A 7 7.066 3.006 14.242 1.00 0.00 O ATOM 93 OE2 GLU A 7 5.318 4.424 13.763 1.00 0.00 O ATOM 0 H GLU A 7 4.810 2.306 10.923 1.00 0.00 H new ATOM 0 HA GLU A 7 4.920 -0.045 12.749 1.00 0.00 H new ATOM 0 HB2 GLU A 7 3.538 2.692 12.835 1.00 0.00 H new ATOM 0 HB3 GLU A 7 2.940 1.352 13.793 1.00 0.00 H new ATOM 0 HG2 GLU A 7 4.184 2.572 15.329 1.00 0.00 H new ATOM 0 HG3 GLU A 7 5.287 1.288 14.874 1.00 0.00 H new ATOM 101 N ASP A 8 2.624 -0.863 12.246 1.00 0.00 N ATOM 102 CA ASP A 8 1.346 -1.508 11.867 1.00 0.00 C ATOM 103 C ASP A 8 0.388 -0.901 12.923 1.00 0.00 C ATOM 104 O ASP A 8 0.568 -0.979 14.146 1.00 0.00 O ATOM 105 CB ASP A 8 1.294 -3.057 11.953 1.00 0.00 C ATOM 106 CG ASP A 8 2.556 -3.796 11.479 1.00 0.00 C ATOM 107 OD1 ASP A 8 3.086 -4.700 12.122 1.00 0.00 O ATOM 108 OD2 ASP A 8 3.021 -3.326 10.277 1.00 0.00 O ATOM 0 H ASP A 8 3.010 -1.217 13.121 1.00 0.00 H new ATOM 0 HA ASP A 8 1.122 -1.327 10.816 1.00 0.00 H new ATOM 0 HB2 ASP A 8 1.098 -3.338 12.988 1.00 0.00 H new ATOM 0 HB3 ASP A 8 0.448 -3.407 11.362 1.00 0.00 H new ATOM 114 N TYR A 9 -0.632 -0.266 12.364 1.00 0.00 N ATOM 115 CA TYR A 9 -1.608 0.630 13.066 1.00 0.00 C ATOM 116 C TYR A 9 -0.869 1.847 13.770 1.00 0.00 C ATOM 117 O TYR A 9 -1.265 2.273 14.859 1.00 0.00 O ATOM 118 CB TYR A 9 -2.461 -0.239 14.062 1.00 0.00 C ATOM 119 CG TYR A 9 -3.219 -1.409 13.383 1.00 0.00 C ATOM 120 CD1 TYR A 9 -4.345 -1.157 12.591 1.00 0.00 C ATOM 121 CD2 TYR A 9 -2.666 -2.698 13.395 1.00 0.00 C ATOM 122 CE1 TYR A 9 -4.894 -2.171 11.809 1.00 0.00 C ATOM 123 CE2 TYR A 9 -3.216 -3.708 12.612 1.00 0.00 C ATOM 124 CZ TYR A 9 -4.330 -3.444 11.818 1.00 0.00 C ATOM 125 OH TYR A 9 -4.854 -4.428 11.023 1.00 0.00 O ATOM 0 H TYR A 9 -0.832 -0.349 11.367 1.00 0.00 H new ATOM 0 HA TYR A 9 -2.288 1.085 12.346 1.00 0.00 H new ATOM 0 HB2 TYR A 9 -1.803 -0.643 14.832 1.00 0.00 H new ATOM 0 HB3 TYR A 9 -3.182 0.405 14.565 1.00 0.00 H new ATOM 0 HD1 TYR A 9 -4.790 -0.173 12.586 1.00 0.00 H new ATOM 0 HD2 TYR A 9 -1.808 -2.908 14.016 1.00 0.00 H new ATOM 0 HE1 TYR A 9 -5.759 -1.969 11.195 1.00 0.00 H new ATOM 0 HE2 TYR A 9 -2.780 -4.696 12.620 1.00 0.00 H new ATOM 0 HH TYR A 9 -4.344 -5.255 11.147 1.00 0.00 H new ATOM 135 N GLY A 10 0.148 2.456 13.096 1.00 0.00 N ATOM 136 CA GLY A 10 0.770 3.738 13.522 1.00 0.00 C ATOM 137 C GLY A 10 0.068 4.945 12.933 1.00 0.00 C ATOM 138 O GLY A 10 -0.457 4.917 11.822 1.00 0.00 O ATOM 0 H GLY A 10 0.557 2.071 12.245 1.00 0.00 H new ATOM 0 HA2 GLY A 10 0.750 3.805 14.610 1.00 0.00 H new ATOM 0 HA3 GLY A 10 1.818 3.748 13.221 1.00 0.00 H new ATOM 142 N LYS A 11 0.085 6.010 13.721 1.00 0.00 N ATOM 143 CA LYS A 11 -0.739 7.220 13.430 1.00 0.00 C ATOM 144 C LYS A 11 -0.104 7.989 12.231 1.00 0.00 C ATOM 145 O LYS A 11 1.065 8.384 12.213 1.00 0.00 O ATOM 146 CB LYS A 11 -0.819 8.210 14.612 1.00 0.00 C ATOM 147 CG LYS A 11 -1.213 7.640 15.994 1.00 0.00 C ATOM 148 CD LYS A 11 -1.347 8.728 17.075 1.00 0.00 C ATOM 149 CE LYS A 11 -1.740 8.153 18.448 1.00 0.00 C ATOM 150 NZ LYS A 11 -1.864 9.215 19.463 1.00 0.00 N ATOM 0 H LYS A 11 0.650 6.081 14.567 1.00 0.00 H new ATOM 0 HA LYS A 11 -1.746 6.861 13.217 1.00 0.00 H new ATOM 0 HB2 LYS A 11 0.153 8.694 14.712 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -1.537 8.988 14.352 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -2.159 7.105 15.905 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -0.464 6.913 16.308 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -0.402 9.263 17.166 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -2.096 9.456 16.762 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -2.686 7.618 18.362 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -0.991 7.428 18.768 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -2.130 8.793 20.376 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -0.954 9.709 19.561 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -2.596 9.893 19.169 1.00 0.00 H new ATOM 163 N CYS A 12 -0.972 8.146 11.245 1.00 0.00 N ATOM 164 CA CYS A 12 -0.643 8.633 9.879 1.00 0.00 C ATOM 165 C CYS A 12 -1.799 9.519 9.345 1.00 0.00 C ATOM 166 O CYS A 12 -2.779 9.814 10.043 1.00 0.00 O ATOM 167 CB CYS A 12 -0.392 7.406 8.992 1.00 0.00 C ATOM 168 SG CYS A 12 -1.845 6.459 8.575 1.00 0.00 S ATOM 0 H CYS A 12 -1.964 7.936 11.359 1.00 0.00 H new ATOM 0 HA CYS A 12 0.253 9.253 9.883 1.00 0.00 H new ATOM 0 HB2 CYS A 12 0.084 7.737 8.069 1.00 0.00 H new ATOM 0 HB3 CYS A 12 0.316 6.750 9.499 1.00 0.00 H new ATOM 173 N THR A 13 -1.660 9.976 8.085 1.00 0.00 N ATOM 174 CA THR A 13 -2.744 10.795 7.443 1.00 0.00 C ATOM 175 C THR A 13 -2.777 10.495 5.909 1.00 0.00 C ATOM 176 O THR A 13 -1.782 10.169 5.250 1.00 0.00 O ATOM 177 CB THR A 13 -2.571 12.368 7.706 1.00 0.00 C ATOM 178 OG1 THR A 13 -2.269 13.097 6.517 1.00 0.00 O ATOM 179 CG2 THR A 13 -1.437 12.820 8.658 1.00 0.00 C ATOM 0 H THR A 13 -0.844 9.808 7.497 1.00 0.00 H new ATOM 0 HA THR A 13 -3.691 10.509 7.900 1.00 0.00 H new ATOM 0 HB THR A 13 -3.544 12.575 8.151 1.00 0.00 H new ATOM 0 HG1 THR A 13 -2.175 14.049 6.732 1.00 0.00 H new ATOM 0 HG21 THR A 13 -1.442 13.907 8.739 1.00 0.00 H new ATOM 0 HG22 THR A 13 -1.593 12.382 9.644 1.00 0.00 H new ATOM 0 HG23 THR A 13 -0.477 12.490 8.262 1.00 0.00 H new ATOM 187 N TRP A 14 -3.993 10.724 5.368 1.00 0.00 N ATOM 188 CA TRP A 14 -4.254 10.762 3.901 1.00 0.00 C ATOM 189 C TRP A 14 -3.905 12.209 3.447 1.00 0.00 C ATOM 190 O TRP A 14 -4.572 13.181 3.825 1.00 0.00 O ATOM 191 CB TRP A 14 -5.735 10.436 3.566 1.00 0.00 C ATOM 192 CG TRP A 14 -6.212 8.989 3.775 1.00 0.00 C ATOM 193 CD1 TRP A 14 -5.495 7.803 3.487 1.00 0.00 C ATOM 194 CD2 TRP A 14 -7.470 8.568 4.180 1.00 0.00 C ATOM 195 NE1 TRP A 14 -6.276 6.656 3.705 1.00 0.00 N ATOM 196 CE2 TRP A 14 -7.496 7.151 4.130 1.00 0.00 C ATOM 197 CE3 TRP A 14 -8.621 9.292 4.589 1.00 0.00 C ATOM 198 CZ2 TRP A 14 -8.675 6.450 4.483 1.00 0.00 C ATOM 199 CZ3 TRP A 14 -9.767 8.578 4.941 1.00 0.00 C ATOM 200 CH2 TRP A 14 -9.794 7.179 4.887 1.00 0.00 C ATOM 0 H TRP A 14 -4.827 10.889 5.932 1.00 0.00 H new ATOM 0 HA TRP A 14 -3.655 10.011 3.386 1.00 0.00 H new ATOM 0 HB2 TRP A 14 -6.367 11.088 4.169 1.00 0.00 H new ATOM 0 HB3 TRP A 14 -5.909 10.699 2.523 1.00 0.00 H new ATOM 0 HD1 TRP A 14 -4.472 7.782 3.142 1.00 0.00 H new ATOM 0 HE1 TRP A 14 -6.005 5.681 3.579 1.00 0.00 H new ATOM 0 HE3 TRP A 14 -8.610 10.371 4.627 1.00 0.00 H new ATOM 0 HZ2 TRP A 14 -8.707 5.371 4.440 1.00 0.00 H new ATOM 0 HZ3 TRP A 14 -10.649 9.114 5.261 1.00 0.00 H new ATOM 0 HH2 TRP A 14 -10.697 6.655 5.163 1.00 0.00 H new ATOM 211 N GLY A 15 -2.818 12.330 2.669 1.00 0.00 N ATOM 212 CA GLY A 15 -2.191 13.644 2.367 1.00 0.00 C ATOM 213 C GLY A 15 -1.255 14.018 3.544 1.00 0.00 C ATOM 214 O GLY A 15 -1.531 14.951 4.303 1.00 0.00 O ATOM 0 H GLY A 15 -2.348 11.537 2.233 1.00 0.00 H new ATOM 0 HA2 GLY A 15 -1.627 13.591 1.436 1.00 0.00 H new ATOM 0 HA3 GLY A 15 -2.957 14.408 2.233 1.00 0.00 H new ATOM 218 N GLY A 16 -0.180 13.233 3.682 1.00 0.00 N ATOM 219 CA GLY A 16 0.698 13.248 4.866 1.00 0.00 C ATOM 220 C GLY A 16 1.783 12.181 4.717 1.00 0.00 C ATOM 221 O GLY A 16 2.234 11.816 3.623 1.00 0.00 O ATOM 0 H GLY A 16 0.111 12.562 2.971 1.00 0.00 H new ATOM 0 HA2 GLY A 16 1.155 14.231 4.980 1.00 0.00 H new ATOM 0 HA3 GLY A 16 0.113 13.062 5.767 1.00 0.00 H new ATOM 225 N THR A 17 2.181 11.681 5.887 1.00 0.00 N ATOM 226 CA THR A 17 3.104 10.515 5.972 1.00 0.00 C ATOM 227 C THR A 17 2.268 9.218 5.712 1.00 0.00 C ATOM 228 O THR A 17 1.181 9.001 6.270 1.00 0.00 O ATOM 229 CB THR A 17 3.795 10.356 7.375 1.00 0.00 C ATOM 230 OG1 THR A 17 4.014 11.621 7.996 1.00 0.00 O ATOM 231 CG2 THR A 17 5.172 9.685 7.247 1.00 0.00 C ATOM 0 H THR A 17 1.889 12.052 6.791 1.00 0.00 H new ATOM 0 HA THR A 17 3.891 10.677 5.235 1.00 0.00 H new ATOM 0 HB THR A 17 3.119 9.745 7.974 1.00 0.00 H new ATOM 0 HG1 THR A 17 4.443 11.488 8.867 1.00 0.00 H new ATOM 0 HG21 THR A 17 5.624 9.590 8.235 1.00 0.00 H new ATOM 0 HG22 THR A 17 5.055 8.696 6.804 1.00 0.00 H new ATOM 0 HG23 THR A 17 5.815 10.293 6.611 1.00 0.00 H new ATOM 239 N LYS A 18 2.871 8.384 4.860 1.00 0.00 N ATOM 240 CA LYS A 18 2.437 6.982 4.624 1.00 0.00 C ATOM 241 C LYS A 18 3.526 6.096 5.282 1.00 0.00 C ATOM 242 O LYS A 18 4.562 6.522 5.826 1.00 0.00 O ATOM 243 CB LYS A 18 2.246 6.667 3.108 1.00 0.00 C ATOM 244 CG LYS A 18 1.544 7.713 2.205 1.00 0.00 C ATOM 245 CD LYS A 18 0.084 8.030 2.615 1.00 0.00 C ATOM 246 CE LYS A 18 -0.573 9.197 1.853 1.00 0.00 C ATOM 247 NZ LYS A 18 -0.848 8.893 0.436 1.00 0.00 N ATOM 0 H LYS A 18 3.682 8.654 4.304 1.00 0.00 H new ATOM 0 HA LYS A 18 1.457 6.791 5.061 1.00 0.00 H new ATOM 0 HB2 LYS A 18 3.232 6.476 2.685 1.00 0.00 H new ATOM 0 HB3 LYS A 18 1.682 5.737 3.034 1.00 0.00 H new ATOM 0 HG2 LYS A 18 2.123 8.637 2.221 1.00 0.00 H new ATOM 0 HG3 LYS A 18 1.550 7.351 1.177 1.00 0.00 H new ATOM 0 HD2 LYS A 18 -0.520 7.135 2.468 1.00 0.00 H new ATOM 0 HD3 LYS A 18 0.064 8.256 3.681 1.00 0.00 H new ATOM 0 HE2 LYS A 18 -1.507 9.463 2.347 1.00 0.00 H new ATOM 0 HE3 LYS A 18 0.078 10.070 1.910 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 -1.289 9.719 -0.017 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 0.043 8.667 -0.050 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 -1.492 8.079 0.374 1.00 0.00 H new ATOM 260 N CYS A 19 3.250 4.796 5.243 1.00 0.00 N ATOM 261 CA CYS A 19 4.054 3.841 6.044 1.00 0.00 C ATOM 262 C CYS A 19 5.433 3.605 5.337 1.00 0.00 C ATOM 263 O CYS A 19 5.608 3.643 4.114 1.00 0.00 O ATOM 264 CB CYS A 19 3.219 2.568 6.242 1.00 0.00 C ATOM 265 SG CYS A 19 1.832 2.954 7.296 1.00 0.00 S ATOM 0 H CYS A 19 2.504 4.376 4.689 1.00 0.00 H new ATOM 0 HA CYS A 19 4.291 4.227 7.035 1.00 0.00 H new ATOM 0 HB2 CYS A 19 2.870 2.191 5.281 1.00 0.00 H new ATOM 0 HB3 CYS A 19 3.827 1.783 6.690 1.00 0.00 H new ATOM 270 N CYS A 20 6.413 3.472 6.243 1.00 0.00 N ATOM 271 CA CYS A 20 7.868 3.567 5.978 1.00 0.00 C ATOM 272 C CYS A 20 8.456 2.647 4.866 1.00 0.00 C ATOM 273 O CYS A 20 9.242 3.135 4.049 1.00 0.00 O ATOM 274 CB CYS A 20 8.602 3.205 7.284 1.00 0.00 C ATOM 275 SG CYS A 20 10.228 3.981 7.311 1.00 0.00 S ATOM 0 H CYS A 20 6.211 3.287 7.226 1.00 0.00 H new ATOM 0 HA CYS A 20 8.015 4.586 5.620 1.00 0.00 H new ATOM 0 HB2 CYS A 20 8.018 3.535 8.143 1.00 0.00 H new ATOM 0 HB3 CYS A 20 8.705 2.123 7.365 1.00 0.00 H new ATOM 280 N ARG A 21 8.125 1.344 4.869 1.00 0.00 N ATOM 281 CA ARG A 21 8.750 0.320 3.966 1.00 0.00 C ATOM 282 C ARG A 21 7.990 0.134 2.607 1.00 0.00 C ATOM 283 O ARG A 21 7.861 -0.960 2.048 1.00 0.00 O ATOM 284 CB ARG A 21 8.799 -0.982 4.825 1.00 0.00 C ATOM 285 CG ARG A 21 9.713 -2.112 4.298 1.00 0.00 C ATOM 286 CD ARG A 21 9.664 -3.365 5.195 1.00 0.00 C ATOM 287 NE ARG A 21 10.487 -4.481 4.626 1.00 0.00 N ATOM 288 CZ ARG A 21 10.188 -5.431 3.828 1.00 0.00 C ATOM 289 NH1 ARG A 21 8.972 -5.593 3.314 1.00 0.00 N ATOM 290 NH2 ARG A 21 11.131 -6.293 3.494 1.00 0.00 N ATOM 0 H ARG A 21 7.418 0.955 5.492 1.00 0.00 H new ATOM 0 HA ARG A 21 9.743 0.629 3.640 1.00 0.00 H new ATOM 0 HB2 ARG A 21 9.126 -0.717 5.830 1.00 0.00 H new ATOM 0 HB3 ARG A 21 7.785 -1.373 4.912 1.00 0.00 H new ATOM 0 HG2 ARG A 21 9.410 -2.380 3.286 1.00 0.00 H new ATOM 0 HG3 ARG A 21 10.739 -1.749 4.239 1.00 0.00 H new ATOM 0 HD2 ARG A 21 10.028 -3.115 6.191 1.00 0.00 H new ATOM 0 HD3 ARG A 21 8.631 -3.694 5.306 1.00 0.00 H new ATOM 0 HE ARG A 21 11.460 -4.481 4.931 1.00 0.00 H new ATOM 0 HH11 ARG A 21 8.226 -4.940 3.554 1.00 0.00 H new ATOM 0 HH12 ARG A 21 8.786 -6.370 2.680 1.00 0.00 H new ATOM 0 HH21 ARG A 21 12.073 -6.191 3.872 1.00 0.00 H new ATOM 0 HH22 ARG A 21 10.918 -7.061 2.858 1.00 0.00 H new ATOM 303 N GLY A 22 7.495 1.264 2.099 1.00 0.00 N ATOM 304 CA GLY A 22 6.560 1.327 0.945 1.00 0.00 C ATOM 305 C GLY A 22 5.217 0.615 1.182 1.00 0.00 C ATOM 306 O GLY A 22 4.855 -0.335 0.485 1.00 0.00 O ATOM 0 H GLY A 22 7.729 2.183 2.475 1.00 0.00 H new ATOM 0 HA2 GLY A 22 6.367 2.373 0.705 1.00 0.00 H new ATOM 0 HA3 GLY A 22 7.044 0.884 0.075 1.00 0.00 H new ATOM 310 N ARG A 23 4.534 1.113 2.210 1.00 0.00 N ATOM 311 CA ARG A 23 3.340 0.463 2.793 1.00 0.00 C ATOM 312 C ARG A 23 2.120 1.454 2.788 1.00 0.00 C ATOM 313 O ARG A 23 2.304 2.663 3.021 1.00 0.00 O ATOM 314 CB ARG A 23 3.688 0.028 4.247 1.00 0.00 C ATOM 315 CG ARG A 23 4.599 -1.177 4.505 1.00 0.00 C ATOM 316 CD ARG A 23 4.015 -2.518 4.034 1.00 0.00 C ATOM 317 NE ARG A 23 4.949 -3.654 4.317 1.00 0.00 N ATOM 318 CZ ARG A 23 4.961 -4.520 5.252 1.00 0.00 C ATOM 319 NH1 ARG A 23 4.063 -4.540 6.231 1.00 0.00 N ATOM 320 NH2 ARG A 23 5.909 -5.438 5.247 1.00 0.00 N ATOM 0 H ARG A 23 4.788 1.986 2.673 1.00 0.00 H new ATOM 0 HA ARG A 23 3.059 -0.409 2.202 1.00 0.00 H new ATOM 0 HB2 ARG A 23 4.145 0.887 4.738 1.00 0.00 H new ATOM 0 HB3 ARG A 23 2.745 -0.167 4.758 1.00 0.00 H new ATOM 0 HG2 ARG A 23 5.552 -1.012 4.003 1.00 0.00 H new ATOM 0 HG3 ARG A 23 4.808 -1.239 5.573 1.00 0.00 H new ATOM 0 HD2 ARG A 23 3.062 -2.696 4.533 1.00 0.00 H new ATOM 0 HD3 ARG A 23 3.811 -2.471 2.964 1.00 0.00 H new ATOM 0 HE ARG A 23 5.709 -3.752 3.643 1.00 0.00 H new ATOM 0 HH11 ARG A 23 3.321 -3.841 6.257 1.00 0.00 H new ATOM 0 HH12 ARG A 23 4.116 -5.255 6.957 1.00 0.00 H new ATOM 0 HH21 ARG A 23 6.610 -5.443 4.506 1.00 0.00 H new ATOM 0 HH22 ARG A 23 5.941 -6.142 5.984 1.00 0.00 H new ATOM 333 N PRO A 24 0.849 0.985 2.586 1.00 0.00 N ATOM 334 CA PRO A 24 -0.351 1.857 2.603 1.00 0.00 C ATOM 335 C PRO A 24 -0.822 2.258 4.036 1.00 0.00 C ATOM 336 O PRO A 24 -0.478 1.624 5.040 1.00 0.00 O ATOM 337 CB PRO A 24 -1.392 1.003 1.851 1.00 0.00 C ATOM 338 CG PRO A 24 -1.004 -0.448 2.140 1.00 0.00 C ATOM 339 CD PRO A 24 0.522 -0.416 2.237 1.00 0.00 C ATOM 0 HA PRO A 24 -0.167 2.828 2.143 1.00 0.00 H new ATOM 0 HB2 PRO A 24 -2.403 1.217 2.199 1.00 0.00 H new ATOM 0 HB3 PRO A 24 -1.373 1.210 0.781 1.00 0.00 H new ATOM 0 HG2 PRO A 24 -1.455 -0.804 3.067 1.00 0.00 H new ATOM 0 HG3 PRO A 24 -1.339 -1.115 1.346 1.00 0.00 H new ATOM 0 HD2 PRO A 24 0.885 -1.108 2.997 1.00 0.00 H new ATOM 0 HD3 PRO A 24 0.985 -0.707 1.294 1.00 0.00 H new ATOM 347 N CYS A 25 -1.649 3.313 4.079 1.00 0.00 N ATOM 348 CA CYS A 25 -2.388 3.727 5.300 1.00 0.00 C ATOM 349 C CYS A 25 -3.910 3.764 4.942 1.00 0.00 C ATOM 350 O CYS A 25 -4.319 4.116 3.829 1.00 0.00 O ATOM 351 CB CYS A 25 -1.885 5.109 5.808 1.00 0.00 C ATOM 352 SG CYS A 25 -1.207 4.947 7.446 1.00 0.00 S ATOM 0 H CYS A 25 -1.830 3.910 3.272 1.00 0.00 H new ATOM 0 HA CYS A 25 -2.217 3.018 6.110 1.00 0.00 H new ATOM 0 HB2 CYS A 25 -1.128 5.501 5.129 1.00 0.00 H new ATOM 0 HB3 CYS A 25 -2.708 5.824 5.815 1.00 0.00 H new ATOM 357 N ARG A 26 -4.743 3.392 5.928 1.00 0.00 N ATOM 358 CA ARG A 26 -6.227 3.498 5.849 1.00 0.00 C ATOM 359 C ARG A 26 -6.686 3.884 7.277 1.00 0.00 C ATOM 360 O ARG A 26 -6.104 3.442 8.283 1.00 0.00 O ATOM 361 CB ARG A 26 -6.876 2.167 5.384 1.00 0.00 C ATOM 362 CG ARG A 26 -8.329 2.311 4.870 1.00 0.00 C ATOM 363 CD ARG A 26 -9.000 0.984 4.461 1.00 0.00 C ATOM 364 NE ARG A 26 -9.324 0.127 5.634 1.00 0.00 N ATOM 365 CZ ARG A 26 -8.883 -1.132 5.832 1.00 0.00 C ATOM 366 NH1 ARG A 26 -8.099 -1.793 4.983 1.00 0.00 N ATOM 367 NH2 ARG A 26 -9.252 -1.748 6.940 1.00 0.00 N ATOM 0 H ARG A 26 -4.413 3.005 6.812 1.00 0.00 H new ATOM 0 HA ARG A 26 -6.534 4.240 5.112 1.00 0.00 H new ATOM 0 HB2 ARG A 26 -6.264 1.736 4.592 1.00 0.00 H new ATOM 0 HB3 ARG A 26 -6.865 1.462 6.215 1.00 0.00 H new ATOM 0 HG2 ARG A 26 -8.930 2.782 5.647 1.00 0.00 H new ATOM 0 HG3 ARG A 26 -8.332 2.984 4.012 1.00 0.00 H new ATOM 0 HD2 ARG A 26 -9.914 1.198 3.907 1.00 0.00 H new ATOM 0 HD3 ARG A 26 -8.339 0.438 3.787 1.00 0.00 H new ATOM 0 HE ARG A 26 -9.932 0.526 6.349 1.00 0.00 H new ATOM 0 HH11 ARG A 26 -7.794 -1.347 4.118 1.00 0.00 H new ATOM 0 HH12 ARG A 26 -7.803 -2.745 5.198 1.00 0.00 H new ATOM 0 HH21 ARG A 26 -9.852 -1.271 7.613 1.00 0.00 H new ATOM 0 HH22 ARG A 26 -8.937 -2.701 7.123 1.00 0.00 H new ATOM 380 N CYS A 27 -7.726 4.736 7.396 1.00 0.00 N ATOM 381 CA CYS A 27 -8.028 5.329 8.717 1.00 0.00 C ATOM 382 C CYS A 27 -8.705 4.345 9.726 1.00 0.00 C ATOM 383 O CYS A 27 -9.193 3.254 9.419 1.00 0.00 O ATOM 384 CB CYS A 27 -8.988 6.553 8.556 1.00 0.00 C ATOM 385 SG CYS A 27 -8.243 8.141 8.147 1.00 0.00 S ATOM 0 H CYS A 27 -8.344 5.019 6.635 1.00 0.00 H new ATOM 0 HA CYS A 27 -7.057 5.614 9.121 1.00 0.00 H new ATOM 0 HB2 CYS A 27 -9.714 6.312 7.780 1.00 0.00 H new ATOM 0 HB3 CYS A 27 -9.543 6.671 9.487 1.00 0.00 H new ATOM 390 N SER A 28 -8.678 4.852 10.977 1.00 0.00 N ATOM 391 CA SER A 28 -9.323 4.273 12.181 1.00 0.00 C ATOM 392 C SER A 28 -10.878 4.117 12.052 1.00 0.00 C ATOM 393 O SER A 28 -11.483 4.134 10.974 1.00 0.00 O ATOM 394 CB SER A 28 -8.858 5.242 13.321 1.00 0.00 C ATOM 395 OG SER A 28 -8.960 4.612 14.592 1.00 0.00 O ATOM 0 H SER A 28 -8.182 5.718 11.188 1.00 0.00 H new ATOM 0 HA SER A 28 -9.028 3.241 12.370 1.00 0.00 H new ATOM 0 HB2 SER A 28 -7.828 5.550 13.145 1.00 0.00 H new ATOM 0 HB3 SER A 28 -9.468 6.145 13.308 1.00 0.00 H new ATOM 0 HG SER A 28 -8.663 5.233 15.290 1.00 0.00 H new ATOM 401 N MET A 29 -11.496 3.915 13.215 1.00 0.00 N ATOM 402 CA MET A 29 -12.948 3.608 13.373 1.00 0.00 C ATOM 403 C MET A 29 -13.893 4.796 13.012 1.00 0.00 C ATOM 404 O MET A 29 -14.967 4.559 12.451 1.00 0.00 O ATOM 405 CB MET A 29 -13.180 3.212 14.859 1.00 0.00 C ATOM 406 CG MET A 29 -12.700 1.804 15.254 1.00 0.00 C ATOM 407 SD MET A 29 -13.607 0.553 14.318 1.00 0.00 S ATOM 408 CE MET A 29 -12.858 -0.956 14.963 1.00 0.00 C ATOM 0 H MET A 29 -11.002 3.958 14.107 1.00 0.00 H new ATOM 0 HA MET A 29 -13.194 2.806 12.677 1.00 0.00 H new ATOM 0 HB2 MET A 29 -12.675 3.940 15.494 1.00 0.00 H new ATOM 0 HB3 MET A 29 -14.246 3.287 15.074 1.00 0.00 H new ATOM 0 HG2 MET A 29 -11.631 1.709 15.062 1.00 0.00 H new ATOM 0 HG3 MET A 29 -12.847 1.648 16.323 1.00 0.00 H new ATOM 0 HE1 MET A 29 -13.312 -1.822 14.482 1.00 0.00 H new ATOM 0 HE2 MET A 29 -11.787 -0.947 14.758 1.00 0.00 H new ATOM 0 HE3 MET A 29 -13.021 -1.012 16.039 1.00 0.00 H new ATOM 418 N ILE A 30 -13.512 6.041 13.348 1.00 0.00 N ATOM 419 CA ILE A 30 -14.355 7.256 13.095 1.00 0.00 C ATOM 420 C ILE A 30 -14.326 7.677 11.583 1.00 0.00 C ATOM 421 O ILE A 30 -15.394 8.001 11.054 1.00 0.00 O ATOM 422 CB ILE A 30 -13.884 8.467 14.008 1.00 0.00 C ATOM 423 CG1 ILE A 30 -12.335 8.708 14.043 1.00 0.00 C ATOM 424 CG2 ILE A 30 -14.384 8.188 15.452 1.00 0.00 C ATOM 425 CD1 ILE A 30 -11.897 10.065 14.619 1.00 0.00 C ATOM 0 H ILE A 30 -12.621 6.248 13.800 1.00 0.00 H new ATOM 0 HA ILE A 30 -15.382 6.997 13.352 1.00 0.00 H new ATOM 0 HB ILE A 30 -14.308 9.373 13.575 1.00 0.00 H new ATOM 0 HG12 ILE A 30 -11.873 7.915 14.632 1.00 0.00 H new ATOM 0 HG13 ILE A 30 -11.946 8.619 13.028 1.00 0.00 H new ATOM 0 HG21 ILE A 30 -14.077 9.003 16.107 1.00 0.00 H new ATOM 0 HG22 ILE A 30 -15.471 8.113 15.452 1.00 0.00 H new ATOM 0 HG23 ILE A 30 -13.955 7.252 15.811 1.00 0.00 H new ATOM 0 HD11 ILE A 30 -10.809 10.134 14.600 1.00 0.00 H new ATOM 0 HD12 ILE A 30 -12.323 10.869 14.019 1.00 0.00 H new ATOM 0 HD13 ILE A 30 -12.248 10.154 15.647 1.00 0.00 H new ATOM 437 N GLY A 31 -13.165 7.674 10.904 1.00 0.00 N ATOM 438 CA GLY A 31 -13.039 8.160 9.503 1.00 0.00 C ATOM 439 C GLY A 31 -11.829 9.081 9.232 1.00 0.00 C ATOM 440 O GLY A 31 -11.145 8.908 8.222 1.00 0.00 O ATOM 0 H GLY A 31 -12.288 7.338 11.301 1.00 0.00 H new ATOM 0 HA2 GLY A 31 -12.974 7.297 8.841 1.00 0.00 H new ATOM 0 HA3 GLY A 31 -13.950 8.697 9.238 1.00 0.00 H new ATOM 444 N THR A 32 -11.606 10.068 10.115 1.00 0.00 N ATOM 445 CA THR A 32 -10.398 10.951 10.088 1.00 0.00 C ATOM 446 C THR A 32 -9.386 10.477 11.183 1.00 0.00 C ATOM 447 O THR A 32 -9.722 9.691 12.076 1.00 0.00 O ATOM 448 CB THR A 32 -10.807 12.443 10.344 1.00 0.00 C ATOM 449 OG1 THR A 32 -11.560 12.558 11.553 1.00 0.00 O ATOM 450 CG2 THR A 32 -11.674 13.021 9.208 1.00 0.00 C ATOM 0 H THR A 32 -12.251 10.287 10.874 1.00 0.00 H new ATOM 0 HA THR A 32 -9.929 10.886 9.106 1.00 0.00 H new ATOM 0 HB THR A 32 -9.873 13.002 10.405 1.00 0.00 H new ATOM 0 HG1 THR A 32 -11.805 13.496 11.698 1.00 0.00 H new ATOM 0 HG21 THR A 32 -11.929 14.056 9.436 1.00 0.00 H new ATOM 0 HG22 THR A 32 -11.119 12.982 8.271 1.00 0.00 H new ATOM 0 HG23 THR A 32 -12.588 12.435 9.113 1.00 0.00 H new ATOM 458 N ASN A 33 -8.125 10.972 11.099 1.00 0.00 N ATOM 459 CA ASN A 33 -6.978 10.612 11.999 1.00 0.00 C ATOM 460 C ASN A 33 -6.599 9.139 11.688 1.00 0.00 C ATOM 461 O ASN A 33 -6.907 8.216 12.453 1.00 0.00 O ATOM 462 CB ASN A 33 -7.316 10.799 13.520 1.00 0.00 C ATOM 463 CG ASN A 33 -7.445 12.265 13.973 1.00 0.00 C ATOM 464 OD1 ASN A 33 -8.513 12.870 13.875 1.00 0.00 O ATOM 465 ND2 ASN A 33 -6.373 12.862 14.473 1.00 0.00 N ATOM 0 H ASN A 33 -7.861 11.652 10.386 1.00 0.00 H new ATOM 0 HA ASN A 33 -6.141 11.283 11.806 1.00 0.00 H new ATOM 0 HB2 ASN A 33 -8.251 10.282 13.737 1.00 0.00 H new ATOM 0 HB3 ASN A 33 -6.539 10.316 14.113 1.00 0.00 H new ATOM 0 HD21 ASN A 33 -6.427 13.833 14.782 1.00 0.00 H new ATOM 0 HD22 ASN A 33 -5.494 12.351 14.549 1.00 0.00 H new ATOM 472 N CYS A 34 -5.930 8.938 10.531 1.00 0.00 N ATOM 473 CA CYS A 34 -5.717 7.562 10.011 1.00 0.00 C ATOM 474 C CYS A 34 -4.646 6.764 10.819 1.00 0.00 C ATOM 475 O CYS A 34 -3.893 7.325 11.623 1.00 0.00 O ATOM 476 CB CYS A 34 -5.212 7.593 8.533 1.00 0.00 C ATOM 477 SG CYS A 34 -6.472 7.948 7.305 1.00 0.00 S ATOM 0 H CYS A 34 -5.538 9.682 9.953 1.00 0.00 H new ATOM 0 HA CYS A 34 -6.688 7.075 10.099 1.00 0.00 H new ATOM 0 HB2 CYS A 34 -4.425 8.342 8.450 1.00 0.00 H new ATOM 0 HB3 CYS A 34 -4.760 6.629 8.299 1.00 0.00 H new ATOM 482 N GLU A 35 -4.599 5.433 10.569 1.00 0.00 N ATOM 483 CA GLU A 35 -3.478 4.583 11.087 1.00 0.00 C ATOM 484 C GLU A 35 -2.877 3.712 9.920 1.00 0.00 C ATOM 485 O GLU A 35 -3.343 3.743 8.776 1.00 0.00 O ATOM 486 CB GLU A 35 -3.945 3.629 12.229 1.00 0.00 C ATOM 487 CG GLU A 35 -4.935 4.141 13.295 1.00 0.00 C ATOM 488 CD GLU A 35 -5.208 3.095 14.378 1.00 0.00 C ATOM 489 OE1 GLU A 35 -4.500 2.952 15.375 1.00 0.00 O ATOM 490 OE2 GLU A 35 -6.319 2.338 14.102 1.00 0.00 O ATOM 0 H GLU A 35 -5.300 4.927 10.028 1.00 0.00 H new ATOM 0 HA GLU A 35 -2.724 5.260 11.488 1.00 0.00 H new ATOM 0 HB2 GLU A 35 -4.396 2.755 11.759 1.00 0.00 H new ATOM 0 HB3 GLU A 35 -3.052 3.285 12.752 1.00 0.00 H new ATOM 0 HG2 GLU A 35 -4.535 5.044 13.756 1.00 0.00 H new ATOM 0 HG3 GLU A 35 -5.873 4.418 12.814 1.00 0.00 H new ATOM 498 N CYS A 36 -1.815 2.924 10.223 1.00 0.00 N ATOM 499 CA CYS A 36 -1.067 2.131 9.201 1.00 0.00 C ATOM 500 C CYS A 36 -1.834 0.794 8.942 1.00 0.00 C ATOM 501 O CYS A 36 -2.317 0.139 9.873 1.00 0.00 O ATOM 502 CB CYS A 36 0.406 1.771 9.635 1.00 0.00 C ATOM 503 SG CYS A 36 1.182 1.269 8.108 1.00 0.00 S ATOM 0 H CYS A 36 -1.452 2.817 11.170 1.00 0.00 H new ATOM 0 HA CYS A 36 -1.002 2.753 8.308 1.00 0.00 H new ATOM 0 HB2 CYS A 36 0.913 2.627 10.080 1.00 0.00 H new ATOM 0 HB3 CYS A 36 0.422 0.971 10.375 1.00 0.00 H new ATOM 508 N THR A 37 -1.909 0.381 7.663 1.00 0.00 N ATOM 509 CA THR A 37 -2.424 -0.968 7.284 1.00 0.00 C ATOM 510 C THR A 37 -1.218 -1.812 6.738 1.00 0.00 C ATOM 511 O THR A 37 -0.585 -1.387 5.762 1.00 0.00 O ATOM 512 CB THR A 37 -3.529 -0.905 6.189 1.00 0.00 C ATOM 513 OG1 THR A 37 -3.167 -0.022 5.127 1.00 0.00 O ATOM 514 CG2 THR A 37 -4.862 -0.409 6.768 1.00 0.00 C ATOM 0 H THR A 37 -1.623 0.954 6.869 1.00 0.00 H new ATOM 0 HA THR A 37 -2.872 -1.419 8.169 1.00 0.00 H new ATOM 0 HB THR A 37 -3.636 -1.921 5.809 1.00 0.00 H new ATOM 0 HG1 THR A 37 -2.203 -0.087 4.962 1.00 0.00 H new ATOM 0 HG21 THR A 37 -5.612 -0.377 5.978 1.00 0.00 H new ATOM 0 HG22 THR A 37 -5.192 -1.088 7.554 1.00 0.00 H new ATOM 0 HG23 THR A 37 -4.729 0.590 7.183 1.00 0.00 H new