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+ 180:sc= 0 (180deg=0) USER MOD Single : A 13 THR OG1 : rot 180:sc= -0.101 USER MOD Single : A 17 THR OG1 : rot 180:sc= 0 USER MOD Single : A 18 LYS NZ :NH3+ 175:sc= 0 (180deg=-0.0535) USER MOD Single : A 28 SER OG : rot 115:sc= 1.03 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 9.620 8.580 8.778 1.00 0.00 N ATOM 47 CA CYS A 4 8.554 7.733 8.185 1.00 0.00 C ATOM 48 C CYS A 4 7.687 7.020 9.283 1.00 0.00 C ATOM 49 O CYS A 4 8.001 7.092 10.478 1.00 0.00 O ATOM 50 CB CYS A 4 9.222 6.714 7.273 1.00 0.00 C ATOM 51 SG CYS A 4 10.268 5.428 7.983 1.00 0.00 S ATOM 0 HA CYS A 4 7.867 8.361 7.618 1.00 0.00 H new ATOM 0 HB2 CYS A 4 8.434 6.217 6.708 1.00 0.00 H new ATOM 0 HB3 CYS A 4 9.828 7.267 6.556 1.00 0.00 H new ATOM 56 N ILE A 5 6.590 6.315 8.863 1.00 0.00 N ATOM 57 CA ILE A 5 5.741 5.553 9.862 1.00 0.00 C ATOM 58 C ILE A 5 6.084 4.070 9.599 1.00 0.00 C ATOM 59 O ILE A 5 5.451 3.384 8.797 1.00 0.00 O ATOM 60 CB ILE A 5 4.182 5.774 9.747 1.00 0.00 C ATOM 61 CG1 ILE A 5 3.870 7.274 9.627 1.00 0.00 C ATOM 62 CG2 ILE A 5 3.451 5.159 10.988 1.00 0.00 C ATOM 63 CD1 ILE A 5 2.464 7.558 9.169 1.00 0.00 C ATOM 0 H ILE A 5 6.277 6.253 7.894 1.00 0.00 H new ATOM 0 HA ILE A 5 5.970 5.907 10.867 1.00 0.00 H new ATOM 0 HB ILE A 5 3.820 5.269 8.851 1.00 0.00 H new ATOM 0 HG12 ILE A 5 4.032 7.750 10.594 1.00 0.00 H new ATOM 0 HG13 ILE A 5 4.571 7.728 8.927 1.00 0.00 H new ATOM 0 HG21 ILE A 5 2.377 5.319 10.894 1.00 0.00 H new ATOM 0 HG22 ILE A 5 3.655 4.089 11.037 1.00 0.00 H new ATOM 0 HG23 ILE A 5 3.811 5.640 11.898 1.00 0.00 H new ATOM 0 HD11 ILE A 5 2.312 8.636 9.106 1.00 0.00 H new ATOM 0 HD12 ILE A 5 2.304 7.111 8.188 1.00 0.00 H new ATOM 0 HD13 ILE A 5 1.757 7.133 9.881 1.00 0.00 H new ATOM 75 N ALA A 6 7.101 3.539 10.287 1.00 0.00 N ATOM 76 CA ALA A 6 7.586 2.149 10.000 1.00 0.00 C ATOM 77 C ALA A 6 6.696 1.006 10.629 1.00 0.00 C ATOM 78 O ALA A 6 7.134 -0.138 10.783 1.00 0.00 O ATOM 79 CB ALA A 6 9.022 2.084 10.553 1.00 0.00 C ATOM 0 H ALA A 6 7.605 4.021 11.031 1.00 0.00 H new ATOM 0 HA ALA A 6 7.535 1.967 8.927 1.00 0.00 H new ATOM 0 HB1 ALA A 6 9.436 1.091 10.375 1.00 0.00 H new ATOM 0 HB2 ALA A 6 9.639 2.830 10.052 1.00 0.00 H new ATOM 0 HB3 ALA A 6 9.009 2.285 11.624 1.00 0.00 H new ATOM 85 N GLU A 7 5.449 1.357 10.980 1.00 0.00 N ATOM 86 CA GLU A 7 4.515 0.532 11.772 1.00 0.00 C ATOM 87 C GLU A 7 3.300 0.038 10.967 1.00 0.00 C ATOM 88 O GLU A 7 2.993 0.482 9.861 1.00 0.00 O ATOM 89 CB GLU A 7 4.073 1.416 12.991 1.00 0.00 C ATOM 90 CG GLU A 7 5.121 1.737 14.085 1.00 0.00 C ATOM 91 CD GLU A 7 6.059 2.909 13.767 1.00 0.00 C ATOM 92 OE1 GLU A 7 5.665 4.053 13.538 1.00 0.00 O ATOM 93 OE2 GLU A 7 7.378 2.534 13.766 1.00 0.00 O ATOM 0 H GLU A 7 5.046 2.255 10.712 1.00 0.00 H new ATOM 0 HA GLU A 7 5.015 -0.381 12.094 1.00 0.00 H new ATOM 0 HB2 GLU A 7 3.703 2.363 12.598 1.00 0.00 H new ATOM 0 HB3 GLU A 7 3.231 0.920 13.473 1.00 0.00 H new ATOM 0 HG2 GLU A 7 4.597 1.954 15.015 1.00 0.00 H new ATOM 0 HG3 GLU A 7 5.725 0.846 14.260 1.00 0.00 H new ATOM 101 N ASP A 8 2.619 -0.907 11.634 1.00 0.00 N ATOM 102 CA ASP A 8 1.280 -1.403 11.262 1.00 0.00 C ATOM 103 C ASP A 8 0.435 -0.895 12.462 1.00 0.00 C ATOM 104 O ASP A 8 0.713 -1.097 13.653 1.00 0.00 O ATOM 105 CB ASP A 8 1.133 -2.931 11.142 1.00 0.00 C ATOM 106 CG ASP A 8 2.091 -3.592 10.134 1.00 0.00 C ATOM 107 OD1 ASP A 8 2.494 -3.047 9.105 1.00 0.00 O ATOM 108 OD2 ASP A 8 2.431 -4.864 10.513 1.00 0.00 O ATOM 0 H ASP A 8 2.992 -1.360 12.468 1.00 0.00 H new ATOM 0 HA ASP A 8 0.999 -1.057 10.267 1.00 0.00 H new ATOM 0 HB2 ASP A 8 1.296 -3.376 12.123 1.00 0.00 H new ATOM 0 HB3 ASP A 8 0.108 -3.162 10.854 1.00 0.00 H new ATOM 114 N TYR A 9 -0.616 -0.207 12.057 1.00 0.00 N ATOM 115 CA TYR A 9 -1.540 0.619 12.908 1.00 0.00 C ATOM 116 C TYR A 9 -0.794 1.817 13.644 1.00 0.00 C ATOM 117 O TYR A 9 -1.216 2.239 14.726 1.00 0.00 O ATOM 118 CB TYR A 9 -2.285 -0.345 13.907 1.00 0.00 C ATOM 119 CG TYR A 9 -3.006 -1.543 13.225 1.00 0.00 C ATOM 120 CD1 TYR A 9 -4.058 -1.318 12.327 1.00 0.00 C ATOM 121 CD2 TYR A 9 -2.439 -2.822 13.305 1.00 0.00 C ATOM 122 CE1 TYR A 9 -4.501 -2.343 11.492 1.00 0.00 C ATOM 123 CE2 TYR A 9 -2.885 -3.845 12.470 1.00 0.00 C ATOM 124 CZ TYR A 9 -3.912 -3.603 11.562 1.00 0.00 C ATOM 125 OH TYR A 9 -4.317 -4.596 10.708 1.00 0.00 O ATOM 0 H TYR A 9 -0.888 -0.189 11.074 1.00 0.00 H new ATOM 0 HA TYR A 9 -2.274 1.111 12.270 1.00 0.00 H new ATOM 0 HB2 TYR A 9 -1.563 -0.732 14.626 1.00 0.00 H new ATOM 0 HB3 TYR A 9 -3.018 0.232 14.471 1.00 0.00 H new ATOM 0 HD1 TYR A 9 -4.528 -0.347 12.281 1.00 0.00 H new ATOM 0 HD2 TYR A 9 -1.652 -3.016 14.018 1.00 0.00 H new ATOM 0 HE1 TYR A 9 -5.301 -2.160 10.790 1.00 0.00 H new ATOM 0 HE2 TYR A 9 -2.434 -4.825 12.527 1.00 0.00 H new ATOM 0 HH TYR A 9 -3.805 -5.412 10.888 1.00 0.00 H new ATOM 135 N GLY A 10 0.249 2.420 13.012 1.00 0.00 N ATOM 136 CA GLY A 10 0.872 3.702 13.438 1.00 0.00 C ATOM 137 C GLY A 10 0.129 4.871 12.798 1.00 0.00 C ATOM 138 O GLY A 10 -0.458 4.771 11.722 1.00 0.00 O ATOM 0 H GLY A 10 0.686 2.023 12.180 1.00 0.00 H new ATOM 0 HA2 GLY A 10 0.841 3.789 14.524 1.00 0.00 H new ATOM 0 HA3 GLY A 10 1.922 3.722 13.146 1.00 0.00 H new ATOM 142 N LYS A 11 0.166 5.998 13.492 1.00 0.00 N ATOM 143 CA LYS A 11 -0.701 7.161 13.126 1.00 0.00 C ATOM 144 C LYS A 11 -0.111 7.868 11.865 1.00 0.00 C ATOM 145 O LYS A 11 1.049 8.288 11.812 1.00 0.00 O ATOM 146 CB LYS A 11 -0.799 8.230 14.236 1.00 0.00 C ATOM 147 CG LYS A 11 -1.148 7.746 15.665 1.00 0.00 C ATOM 148 CD LYS A 11 -1.408 8.874 16.685 1.00 0.00 C ATOM 149 CE LYS A 11 -0.157 9.687 17.074 1.00 0.00 C ATOM 150 NZ LYS A 11 -0.474 10.717 18.080 1.00 0.00 N ATOM 0 H LYS A 11 0.767 6.154 14.301 1.00 0.00 H new ATOM 0 HA LYS A 11 -1.696 6.752 12.952 1.00 0.00 H new ATOM 0 HB2 LYS A 11 0.155 8.755 14.282 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -1.551 8.960 13.935 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -2.033 7.112 15.613 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -0.332 7.124 16.032 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -2.154 9.554 16.273 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -1.838 8.439 17.587 1.00 0.00 H new ATOM 0 HE2 LYS A 11 0.607 9.016 17.467 1.00 0.00 H new ATOM 0 HE3 LYS A 11 0.261 10.161 16.186 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 0.389 11.246 18.320 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -1.185 11.371 17.695 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -0.850 10.262 18.936 1.00 0.00 H new ATOM 163 N CYS A 12 -1.002 7.956 10.883 1.00 0.00 N ATOM 164 CA CYS A 12 -0.754 8.531 9.535 1.00 0.00 C ATOM 165 C CYS A 12 -1.885 9.511 9.149 1.00 0.00 C ATOM 166 O CYS A 12 -2.877 9.693 9.868 1.00 0.00 O ATOM 167 CB CYS A 12 -0.686 7.389 8.480 1.00 0.00 C ATOM 168 SG CYS A 12 -2.129 6.357 8.369 1.00 0.00 S ATOM 0 H CYS A 12 -1.959 7.620 10.993 1.00 0.00 H new ATOM 0 HA CYS A 12 0.193 9.070 9.558 1.00 0.00 H new ATOM 0 HB2 CYS A 12 -0.503 7.833 7.502 1.00 0.00 H new ATOM 0 HB3 CYS A 12 0.173 6.758 8.709 1.00 0.00 H new ATOM 173 N THR A 13 -1.722 10.147 7.973 1.00 0.00 N ATOM 174 CA THR A 13 -2.842 10.939 7.371 1.00 0.00 C ATOM 175 C THR A 13 -2.753 10.755 5.825 1.00 0.00 C ATOM 176 O THR A 13 -1.684 10.581 5.223 1.00 0.00 O ATOM 177 CB THR A 13 -2.811 12.486 7.759 1.00 0.00 C ATOM 178 OG1 THR A 13 -2.226 13.287 6.742 1.00 0.00 O ATOM 179 CG2 THR A 13 -1.994 12.887 9.008 1.00 0.00 C ATOM 0 H THR A 13 -0.861 10.138 7.427 1.00 0.00 H new ATOM 0 HA THR A 13 -3.787 10.569 7.768 1.00 0.00 H new ATOM 0 HB THR A 13 -3.874 12.655 7.933 1.00 0.00 H new ATOM 0 HG1 THR A 13 -2.230 14.226 7.022 1.00 0.00 H new ATOM 0 HG21 THR A 13 -2.059 13.965 9.155 1.00 0.00 H new ATOM 0 HG22 THR A 13 -2.394 12.377 9.884 1.00 0.00 H new ATOM 0 HG23 THR A 13 -0.951 12.603 8.867 1.00 0.00 H new ATOM 187 N TRP A 14 -3.934 10.896 5.197 1.00 0.00 N ATOM 188 CA TRP A 14 -4.051 11.004 3.713 1.00 0.00 C ATOM 189 C TRP A 14 -3.796 12.510 3.389 1.00 0.00 C ATOM 190 O TRP A 14 -4.652 13.383 3.567 1.00 0.00 O ATOM 191 CB TRP A 14 -5.442 10.501 3.235 1.00 0.00 C ATOM 192 CG TRP A 14 -5.708 8.982 3.371 1.00 0.00 C ATOM 193 CD1 TRP A 14 -4.751 7.933 3.374 1.00 0.00 C ATOM 194 CD2 TRP A 14 -6.935 8.345 3.487 1.00 0.00 C ATOM 195 NE1 TRP A 14 -5.350 6.669 3.509 1.00 0.00 N ATOM 196 CE2 TRP A 14 -6.704 6.946 3.568 1.00 0.00 C ATOM 197 CE3 TRP A 14 -8.260 8.854 3.525 1.00 0.00 C ATOM 198 CZ2 TRP A 14 -7.794 6.050 3.684 1.00 0.00 C ATOM 199 CZ3 TRP A 14 -9.317 7.951 3.643 1.00 0.00 C ATOM 200 CH2 TRP A 14 -9.089 6.571 3.721 1.00 0.00 C ATOM 0 H TRP A 14 -4.828 10.939 5.686 1.00 0.00 H new ATOM 0 HA TRP A 14 -3.332 10.378 3.185 1.00 0.00 H new ATOM 0 HB2 TRP A 14 -6.209 11.034 3.796 1.00 0.00 H new ATOM 0 HB3 TRP A 14 -5.564 10.777 2.188 1.00 0.00 H new ATOM 0 HD1 TRP A 14 -3.686 8.089 3.283 1.00 0.00 H new ATOM 0 HE1 TRP A 14 -4.892 5.758 3.553 1.00 0.00 H new ATOM 0 HE3 TRP A 14 -8.445 9.916 3.464 1.00 0.00 H new ATOM 0 HZ2 TRP A 14 -7.627 4.985 3.743 1.00 0.00 H new ATOM 0 HZ3 TRP A 14 -10.330 8.323 3.675 1.00 0.00 H new ATOM 0 HH2 TRP A 14 -9.929 5.899 3.811 1.00 0.00 H new ATOM 211 N GLY A 15 -2.545 12.764 2.973 1.00 0.00 N ATOM 212 CA GLY A 15 -1.953 14.122 2.858 1.00 0.00 C ATOM 213 C GLY A 15 -1.063 14.369 4.110 1.00 0.00 C ATOM 214 O GLY A 15 -1.336 15.266 4.911 1.00 0.00 O ATOM 0 H GLY A 15 -1.899 12.023 2.700 1.00 0.00 H new ATOM 0 HA2 GLY A 15 -1.360 14.203 1.947 1.00 0.00 H new ATOM 0 HA3 GLY A 15 -2.738 14.875 2.795 1.00 0.00 H new ATOM 218 N GLY A 16 -0.024 13.531 4.258 1.00 0.00 N ATOM 219 CA GLY A 16 0.801 13.419 5.481 1.00 0.00 C ATOM 220 C GLY A 16 1.976 12.464 5.237 1.00 0.00 C ATOM 221 O GLY A 16 2.460 12.269 4.114 1.00 0.00 O ATOM 0 H GLY A 16 0.276 12.897 3.517 1.00 0.00 H new ATOM 0 HA2 GLY A 16 1.174 14.402 5.769 1.00 0.00 H new ATOM 0 HA3 GLY A 16 0.192 13.055 6.308 1.00 0.00 H new ATOM 225 N THR A 17 2.410 11.847 6.343 1.00 0.00 N ATOM 226 CA THR A 17 3.380 10.711 6.274 1.00 0.00 C ATOM 227 C THR A 17 2.525 9.428 5.978 1.00 0.00 C ATOM 228 O THR A 17 1.437 9.195 6.535 1.00 0.00 O ATOM 229 CB THR A 17 4.215 10.480 7.598 1.00 0.00 C ATOM 230 OG1 THR A 17 4.441 11.714 8.276 1.00 0.00 O ATOM 231 CG2 THR A 17 5.597 9.878 7.281 1.00 0.00 C ATOM 0 H THR A 17 2.120 12.098 7.288 1.00 0.00 H new ATOM 0 HA THR A 17 4.118 10.937 5.504 1.00 0.00 H new ATOM 0 HB THR A 17 3.635 9.799 8.221 1.00 0.00 H new ATOM 0 HG1 THR A 17 4.957 11.549 9.092 1.00 0.00 H new ATOM 0 HG21 THR A 17 6.150 9.729 8.208 1.00 0.00 H new ATOM 0 HG22 THR A 17 5.470 8.920 6.777 1.00 0.00 H new ATOM 0 HG23 THR A 17 6.150 10.558 6.633 1.00 0.00 H new ATOM 239 N LYS A 18 3.113 8.626 5.078 1.00 0.00 N ATOM 240 CA LYS A 18 2.668 7.238 4.774 1.00 0.00 C ATOM 241 C LYS A 18 3.606 6.296 5.567 1.00 0.00 C ATOM 242 O LYS A 18 4.562 6.677 6.274 1.00 0.00 O ATOM 243 CB LYS A 18 2.700 6.937 3.241 1.00 0.00 C ATOM 244 CG LYS A 18 2.244 8.018 2.230 1.00 0.00 C ATOM 245 CD LYS A 18 0.766 8.439 2.377 1.00 0.00 C ATOM 246 CE LYS A 18 0.363 9.534 1.374 1.00 0.00 C ATOM 247 NZ LYS A 18 -1.061 9.884 1.505 1.00 0.00 N ATOM 0 H LYS A 18 3.922 8.917 4.529 1.00 0.00 H new ATOM 0 HA LYS A 18 1.630 7.091 5.071 1.00 0.00 H new ATOM 0 HB2 LYS A 18 3.724 6.665 2.985 1.00 0.00 H new ATOM 0 HB3 LYS A 18 2.084 6.054 3.071 1.00 0.00 H new ATOM 0 HG2 LYS A 18 2.875 8.899 2.348 1.00 0.00 H new ATOM 0 HG3 LYS A 18 2.405 7.645 1.219 1.00 0.00 H new ATOM 0 HD2 LYS A 18 0.127 7.567 2.234 1.00 0.00 H new ATOM 0 HD3 LYS A 18 0.593 8.798 3.391 1.00 0.00 H new ATOM 0 HE2 LYS A 18 0.974 10.422 1.537 1.00 0.00 H new ATOM 0 HE3 LYS A 18 0.563 9.191 0.359 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 -1.282 10.682 0.876 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 -1.645 9.065 1.243 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 -1.263 10.153 2.489 1.00 0.00 H new ATOM 260 N CYS A 19 3.287 5.005 5.446 1.00 0.00 N ATOM 261 CA CYS A 19 3.924 4.007 6.325 1.00 0.00 C ATOM 262 C CYS A 19 5.147 3.460 5.521 1.00 0.00 C ATOM 263 O CYS A 19 5.073 2.805 4.482 1.00 0.00 O ATOM 264 CB CYS A 19 2.845 3.008 6.764 1.00 0.00 C ATOM 265 SG CYS A 19 1.422 3.949 7.378 1.00 0.00 S ATOM 0 H CYS A 19 2.617 4.630 4.775 1.00 0.00 H new ATOM 0 HA CYS A 19 4.327 4.378 7.268 1.00 0.00 H new ATOM 0 HB2 CYS A 19 2.550 2.374 5.928 1.00 0.00 H new ATOM 0 HB3 CYS A 19 3.230 2.349 7.542 1.00 0.00 H new ATOM 270 N CYS A 20 6.265 3.930 6.083 1.00 0.00 N ATOM 271 CA CYS A 20 7.678 3.967 5.634 1.00 0.00 C ATOM 272 C CYS A 20 7.945 3.356 4.204 1.00 0.00 C ATOM 273 O CYS A 20 7.458 3.948 3.236 1.00 0.00 O ATOM 274 CB CYS A 20 8.485 3.289 6.769 1.00 0.00 C ATOM 275 SG CYS A 20 10.188 3.870 6.704 1.00 0.00 S ATOM 0 H CYS A 20 6.196 4.361 7.005 1.00 0.00 H new ATOM 0 HA CYS A 20 7.996 4.998 5.477 1.00 0.00 H new ATOM 0 HB2 CYS A 20 8.044 3.524 7.737 1.00 0.00 H new ATOM 0 HB3 CYS A 20 8.452 2.205 6.659 1.00 0.00 H new ATOM 280 N ARG A 21 8.749 2.281 4.034 1.00 0.00 N ATOM 281 CA ARG A 21 9.215 1.788 2.696 1.00 0.00 C ATOM 282 C ARG A 21 8.358 0.652 2.060 1.00 0.00 C ATOM 283 O ARG A 21 8.848 -0.136 1.244 1.00 0.00 O ATOM 284 CB ARG A 21 10.704 1.363 2.908 1.00 0.00 C ATOM 285 CG ARG A 21 11.001 0.128 3.802 1.00 0.00 C ATOM 286 CD ARG A 21 12.494 -0.241 3.931 1.00 0.00 C ATOM 287 NE ARG A 21 13.261 0.715 4.798 1.00 0.00 N ATOM 288 CZ ARG A 21 13.426 0.761 6.063 1.00 0.00 C ATOM 289 NH1 ARG A 21 12.870 -0.110 6.899 1.00 0.00 N ATOM 290 NH2 ARG A 21 14.185 1.717 6.565 1.00 0.00 N ATOM 0 H ARG A 21 9.099 1.724 4.814 1.00 0.00 H new ATOM 0 HA ARG A 21 9.106 2.585 1.961 1.00 0.00 H new ATOM 0 HB2 ARG A 21 11.138 1.174 1.926 1.00 0.00 H new ATOM 0 HB3 ARG A 21 11.235 2.215 3.332 1.00 0.00 H new ATOM 0 HG2 ARG A 21 10.601 0.315 4.799 1.00 0.00 H new ATOM 0 HG3 ARG A 21 10.464 -0.731 3.399 1.00 0.00 H new ATOM 0 HD2 ARG A 21 12.580 -1.246 4.344 1.00 0.00 H new ATOM 0 HD3 ARG A 21 12.944 -0.264 2.939 1.00 0.00 H new ATOM 0 HE ARG A 21 13.734 1.459 4.286 1.00 0.00 H new ATOM 0 HH11 ARG A 21 12.280 -0.859 6.537 1.00 0.00 H new ATOM 0 HH12 ARG A 21 13.033 -0.029 7.903 1.00 0.00 H new ATOM 0 HH21 ARG A 21 14.624 2.398 5.945 1.00 0.00 H new ATOM 0 HH22 ARG A 21 14.332 1.775 7.573 1.00 0.00 H new ATOM 303 N GLY A 22 7.069 0.653 2.378 1.00 0.00 N ATOM 304 CA GLY A 22 6.077 -0.219 1.693 1.00 0.00 C ATOM 305 C GLY A 22 4.677 -0.472 2.275 1.00 0.00 C ATOM 306 O GLY A 22 3.956 -1.310 1.726 1.00 0.00 O ATOM 0 H GLY A 22 6.669 1.244 3.106 1.00 0.00 H new ATOM 0 HA2 GLY A 22 5.933 0.193 0.694 1.00 0.00 H new ATOM 0 HA3 GLY A 22 6.548 -1.195 1.570 1.00 0.00 H new ATOM 310 N ARG A 23 4.291 0.218 3.349 1.00 0.00 N ATOM 311 CA ARG A 23 3.014 -0.010 4.053 1.00 0.00 C ATOM 312 C ARG A 23 1.978 1.101 3.604 1.00 0.00 C ATOM 313 O ARG A 23 2.270 2.314 3.699 1.00 0.00 O ATOM 314 CB ARG A 23 3.262 0.048 5.588 1.00 0.00 C ATOM 315 CG ARG A 23 3.699 -1.178 6.402 1.00 0.00 C ATOM 316 CD ARG A 23 4.896 -1.999 5.893 1.00 0.00 C ATOM 317 NE ARG A 23 6.196 -1.253 5.962 1.00 0.00 N ATOM 318 CZ ARG A 23 7.131 -1.262 6.828 1.00 0.00 C ATOM 319 NH1 ARG A 23 7.086 -1.987 7.940 1.00 0.00 N ATOM 320 NH2 ARG A 23 8.198 -0.520 6.606 1.00 0.00 N ATOM 0 H ARG A 23 4.856 0.959 3.764 1.00 0.00 H new ATOM 0 HA ARG A 23 2.607 -0.990 3.805 1.00 0.00 H new ATOM 0 HB2 ARG A 23 4.017 0.816 5.753 1.00 0.00 H new ATOM 0 HB3 ARG A 23 2.338 0.408 6.039 1.00 0.00 H new ATOM 0 HG2 ARG A 23 3.932 -0.841 7.412 1.00 0.00 H new ATOM 0 HG3 ARG A 23 2.843 -1.849 6.479 1.00 0.00 H new ATOM 0 HD2 ARG A 23 4.977 -2.913 6.481 1.00 0.00 H new ATOM 0 HD3 ARG A 23 4.711 -2.299 4.861 1.00 0.00 H new ATOM 0 HE ARG A 23 6.361 -0.626 5.174 1.00 0.00 H new ATOM 0 HH11 ARG A 23 6.274 -2.574 8.134 1.00 0.00 H new ATOM 0 HH12 ARG A 23 7.863 -1.957 8.600 1.00 0.00 H new ATOM 0 HH21 ARG A 23 8.260 0.043 5.758 1.00 0.00 H new ATOM 0 HH22 ARG A 23 8.961 -0.509 7.283 1.00 0.00 H new ATOM 333 N PRO A 24 0.747 0.737 3.126 1.00 0.00 N ATOM 334 CA PRO A 24 -0.356 1.708 2.912 1.00 0.00 C ATOM 335 C PRO A 24 -1.051 2.122 4.253 1.00 0.00 C ATOM 336 O PRO A 24 -0.617 1.733 5.344 1.00 0.00 O ATOM 337 CB PRO A 24 -1.254 0.945 1.913 1.00 0.00 C ATOM 338 CG PRO A 24 -1.075 -0.538 2.246 1.00 0.00 C ATOM 339 CD PRO A 24 0.355 -0.649 2.780 1.00 0.00 C ATOM 0 HA PRO A 24 -0.046 2.678 2.524 1.00 0.00 H new ATOM 0 HB2 PRO A 24 -2.297 1.246 2.014 1.00 0.00 H new ATOM 0 HB3 PRO A 24 -0.961 1.154 0.884 1.00 0.00 H new ATOM 0 HG2 PRO A 24 -1.801 -0.867 2.989 1.00 0.00 H new ATOM 0 HG3 PRO A 24 -1.217 -1.162 1.363 1.00 0.00 H new ATOM 0 HD2 PRO A 24 0.400 -1.301 3.652 1.00 0.00 H new ATOM 0 HD3 PRO A 24 1.024 -1.072 2.031 1.00 0.00 H new ATOM 347 N CYS A 25 -2.119 2.929 4.162 1.00 0.00 N ATOM 348 CA CYS A 25 -2.915 3.339 5.352 1.00 0.00 C ATOM 349 C CYS A 25 -4.433 3.150 5.049 1.00 0.00 C ATOM 350 O CYS A 25 -4.932 3.348 3.935 1.00 0.00 O ATOM 351 CB CYS A 25 -2.601 4.814 5.722 1.00 0.00 C ATOM 352 SG CYS A 25 -1.576 4.851 7.181 1.00 0.00 S ATOM 0 H CYS A 25 -2.459 3.316 3.282 1.00 0.00 H new ATOM 0 HA CYS A 25 -2.648 2.714 6.204 1.00 0.00 H new ATOM 0 HB2 CYS A 25 -2.093 5.308 4.894 1.00 0.00 H new ATOM 0 HB3 CYS A 25 -3.527 5.361 5.900 1.00 0.00 H new ATOM 357 N ARG A 26 -5.146 2.767 6.121 1.00 0.00 N ATOM 358 CA ARG A 26 -6.626 2.717 6.182 1.00 0.00 C ATOM 359 C ARG A 26 -6.974 3.465 7.494 1.00 0.00 C ATOM 360 O ARG A 26 -6.411 3.180 8.565 1.00 0.00 O ATOM 361 CB ARG A 26 -7.142 1.255 6.180 1.00 0.00 C ATOM 362 CG ARG A 26 -8.673 1.106 6.051 1.00 0.00 C ATOM 363 CD ARG A 26 -9.118 -0.367 6.029 1.00 0.00 C ATOM 364 NE ARG A 26 -10.593 -0.480 5.930 1.00 0.00 N ATOM 365 CZ ARG A 26 -11.271 -1.643 5.928 1.00 0.00 C ATOM 366 NH1 ARG A 26 -10.695 -2.842 6.013 1.00 0.00 N ATOM 367 NH2 ARG A 26 -12.588 -1.594 5.838 1.00 0.00 N ATOM 0 H ARG A 26 -4.704 2.476 6.993 1.00 0.00 H new ATOM 0 HA ARG A 26 -7.101 3.177 5.316 1.00 0.00 H new ATOM 0 HB2 ARG A 26 -6.669 0.719 5.357 1.00 0.00 H new ATOM 0 HB3 ARG A 26 -6.821 0.771 7.102 1.00 0.00 H new ATOM 0 HG2 ARG A 26 -9.157 1.617 6.884 1.00 0.00 H new ATOM 0 HG3 ARG A 26 -9.008 1.598 5.138 1.00 0.00 H new ATOM 0 HD2 ARG A 26 -8.654 -0.877 5.185 1.00 0.00 H new ATOM 0 HD3 ARG A 26 -8.772 -0.868 6.933 1.00 0.00 H new ATOM 0 HE ARG A 26 -11.131 0.383 5.858 1.00 0.00 H new ATOM 0 HH11 ARG A 26 -9.680 -2.916 6.085 1.00 0.00 H new ATOM 0 HH12 ARG A 26 -11.269 -3.685 6.006 1.00 0.00 H new ATOM 0 HH21 ARG A 26 -13.062 -0.693 5.773 1.00 0.00 H new ATOM 0 HH22 ARG A 26 -13.131 -2.457 5.834 1.00 0.00 H new ATOM 380 N CYS A 27 -7.886 4.450 7.418 1.00 0.00 N ATOM 381 CA CYS A 27 -8.080 5.370 8.561 1.00 0.00 C ATOM 382 C CYS A 27 -8.915 4.734 9.723 1.00 0.00 C ATOM 383 O CYS A 27 -9.562 3.689 9.596 1.00 0.00 O ATOM 384 CB CYS A 27 -8.801 6.642 8.064 1.00 0.00 C ATOM 385 SG CYS A 27 -7.879 7.455 6.757 1.00 0.00 S ATOM 0 H CYS A 27 -8.482 4.630 6.610 1.00 0.00 H new ATOM 0 HA CYS A 27 -7.093 5.602 8.961 1.00 0.00 H new ATOM 0 HB2 CYS A 27 -9.794 6.379 7.700 1.00 0.00 H new ATOM 0 HB3 CYS A 27 -8.939 7.332 8.897 1.00 0.00 H new ATOM 390 N SER A 28 -8.885 5.445 10.868 1.00 0.00 N ATOM 391 CA SER A 28 -9.678 5.139 12.092 1.00 0.00 C ATOM 392 C SER A 28 -11.229 5.163 11.866 1.00 0.00 C ATOM 393 O SER A 28 -11.748 5.422 10.774 1.00 0.00 O ATOM 394 CB SER A 28 -9.208 6.203 13.130 1.00 0.00 C ATOM 395 OG SER A 28 -7.903 5.891 13.602 1.00 0.00 O ATOM 0 H SER A 28 -8.296 6.270 10.977 1.00 0.00 H new ATOM 0 HA SER A 28 -9.502 4.118 12.431 1.00 0.00 H new ATOM 0 HB2 SER A 28 -9.210 7.192 12.673 1.00 0.00 H new ATOM 0 HB3 SER A 28 -9.906 6.238 13.967 1.00 0.00 H new ATOM 0 HG SER A 28 -7.278 6.592 13.323 1.00 0.00 H new ATOM 401 N MET A 29 -11.954 4.861 12.955 1.00 0.00 N ATOM 402 CA MET A 29 -13.445 4.745 12.983 1.00 0.00 C ATOM 403 C MET A 29 -14.207 6.072 12.664 1.00 0.00 C ATOM 404 O MET A 29 -15.297 6.015 12.088 1.00 0.00 O ATOM 405 CB MET A 29 -13.840 4.274 14.413 1.00 0.00 C ATOM 406 CG MET A 29 -13.689 2.765 14.680 1.00 0.00 C ATOM 407 SD MET A 29 -11.946 2.298 14.770 1.00 0.00 S ATOM 408 CE MET A 29 -12.085 0.507 14.929 1.00 0.00 C ATOM 0 H MET A 29 -11.525 4.685 13.864 1.00 0.00 H new ATOM 0 HA MET A 29 -13.732 4.043 12.200 1.00 0.00 H new ATOM 0 HB2 MET A 29 -13.231 4.816 15.136 1.00 0.00 H new ATOM 0 HB3 MET A 29 -14.877 4.555 14.596 1.00 0.00 H new ATOM 0 HG2 MET A 29 -14.188 2.505 15.614 1.00 0.00 H new ATOM 0 HG3 MET A 29 -14.181 2.200 13.888 1.00 0.00 H new ATOM 0 HE1 MET A 29 -11.089 0.069 14.996 1.00 0.00 H new ATOM 0 HE2 MET A 29 -12.649 0.264 15.829 1.00 0.00 H new ATOM 0 HE3 MET A 29 -12.601 0.103 14.058 1.00 0.00 H new ATOM 418 N ILE A 30 -13.641 7.235 13.031 1.00 0.00 N ATOM 419 CA ILE A 30 -14.219 8.574 12.708 1.00 0.00 C ATOM 420 C ILE A 30 -13.977 8.879 11.187 1.00 0.00 C ATOM 421 O ILE A 30 -14.947 9.101 10.457 1.00 0.00 O ATOM 422 CB ILE A 30 -13.568 9.661 13.660 1.00 0.00 C ATOM 423 CG1 ILE A 30 -13.770 9.353 15.184 1.00 0.00 C ATOM 424 CG2 ILE A 30 -14.186 11.057 13.372 1.00 0.00 C ATOM 425 CD1 ILE A 30 -15.202 9.128 15.710 1.00 0.00 C ATOM 0 H ILE A 30 -12.770 7.285 13.560 1.00 0.00 H new ATOM 0 HA ILE A 30 -15.295 8.592 12.880 1.00 0.00 H new ATOM 0 HB ILE A 30 -12.499 9.642 13.448 1.00 0.00 H new ATOM 0 HG12 ILE A 30 -13.187 8.463 15.422 1.00 0.00 H new ATOM 0 HG13 ILE A 30 -13.336 10.178 15.748 1.00 0.00 H new ATOM 0 HG21 ILE A 30 -13.733 11.798 14.030 1.00 0.00 H new ATOM 0 HG22 ILE A 30 -13.998 11.331 12.334 1.00 0.00 H new ATOM 0 HG23 ILE A 30 -15.261 11.023 13.549 1.00 0.00 H new ATOM 0 HD11 ILE A 30 -15.169 8.927 16.781 1.00 0.00 H new ATOM 0 HD12 ILE A 30 -15.801 10.020 15.527 1.00 0.00 H new ATOM 0 HD13 ILE A 30 -15.649 8.278 15.195 1.00 0.00 H new ATOM 437 N GLY A 31 -12.711 8.893 10.739 1.00 0.00 N ATOM 438 CA GLY A 31 -12.337 9.328 9.371 1.00 0.00 C ATOM 439 C GLY A 31 -10.997 10.084 9.335 1.00 0.00 C ATOM 440 O GLY A 31 -10.084 9.698 8.601 1.00 0.00 O ATOM 0 H GLY A 31 -11.915 8.605 11.308 1.00 0.00 H new ATOM 0 HA2 GLY A 31 -12.275 8.455 8.721 1.00 0.00 H new ATOM 0 HA3 GLY A 31 -13.122 9.969 8.970 1.00 0.00 H new ATOM 444 N THR A 32 -10.897 11.158 10.138 1.00 0.00 N ATOM 445 CA THR A 32 -9.606 11.864 10.391 1.00 0.00 C ATOM 446 C THR A 32 -8.815 11.100 11.502 1.00 0.00 C ATOM 447 O THR A 32 -9.373 10.313 12.278 1.00 0.00 O ATOM 448 CB THR A 32 -9.847 13.341 10.847 1.00 0.00 C ATOM 449 OG1 THR A 32 -10.730 13.389 11.968 1.00 0.00 O ATOM 450 CG2 THR A 32 -10.472 14.209 9.738 1.00 0.00 C ATOM 0 H THR A 32 -11.692 11.566 10.630 1.00 0.00 H new ATOM 0 HA THR A 32 -9.035 11.884 9.463 1.00 0.00 H new ATOM 0 HB THR A 32 -8.863 13.734 11.103 1.00 0.00 H new ATOM 0 HG1 THR A 32 -10.866 14.321 12.238 1.00 0.00 H new ATOM 0 HG21 THR A 32 -10.617 15.224 10.109 1.00 0.00 H new ATOM 0 HG22 THR A 32 -9.807 14.230 8.874 1.00 0.00 H new ATOM 0 HG23 THR A 32 -11.434 13.788 9.445 1.00 0.00 H new ATOM 458 N ASN A 33 -7.484 11.340 11.531 1.00 0.00 N ATOM 459 CA ASN A 33 -6.477 10.583 12.347 1.00 0.00 C ATOM 460 C ASN A 33 -6.417 9.118 11.816 1.00 0.00 C ATOM 461 O ASN A 33 -6.818 8.169 12.494 1.00 0.00 O ATOM 462 CB ASN A 33 -6.817 10.620 13.880 1.00 0.00 C ATOM 463 CG ASN A 33 -6.492 11.958 14.571 1.00 0.00 C ATOM 464 OD1 ASN A 33 -5.359 12.205 14.983 1.00 0.00 O ATOM 465 ND2 ASN A 33 -7.470 12.841 14.712 1.00 0.00 N ATOM 0 H ASN A 33 -7.058 12.083 10.977 1.00 0.00 H new ATOM 0 HA ASN A 33 -5.501 11.056 12.241 1.00 0.00 H new ATOM 0 HB2 ASN A 33 -7.878 10.406 14.010 1.00 0.00 H new ATOM 0 HB3 ASN A 33 -6.267 9.823 14.381 1.00 0.00 H new ATOM 0 HD21 ASN A 33 -7.287 13.736 15.166 1.00 0.00 H new ATOM 0 HD22 ASN A 33 -8.405 12.626 14.367 1.00 0.00 H new ATOM 472 N CYS A 34 -5.883 8.946 10.589 1.00 0.00 N ATOM 473 CA CYS A 34 -5.773 7.603 9.950 1.00 0.00 C ATOM 474 C CYS A 34 -4.689 6.721 10.647 1.00 0.00 C ATOM 475 O CYS A 34 -3.882 7.227 11.437 1.00 0.00 O ATOM 476 CB CYS A 34 -5.407 7.783 8.459 1.00 0.00 C ATOM 477 SG CYS A 34 -6.663 8.760 7.628 1.00 0.00 S ATOM 0 H CYS A 34 -5.521 9.710 10.018 1.00 0.00 H new ATOM 0 HA CYS A 34 -6.733 7.097 10.051 1.00 0.00 H new ATOM 0 HB2 CYS A 34 -4.437 8.273 8.371 1.00 0.00 H new ATOM 0 HB3 CYS A 34 -5.316 6.809 7.979 1.00 0.00 H new ATOM 482 N GLU A 35 -4.673 5.397 10.363 1.00 0.00 N ATOM 483 CA GLU A 35 -3.549 4.527 10.855 1.00 0.00 C ATOM 484 C GLU A 35 -3.004 3.616 9.703 1.00 0.00 C ATOM 485 O GLU A 35 -3.556 3.513 8.606 1.00 0.00 O ATOM 486 CB GLU A 35 -3.987 3.609 12.039 1.00 0.00 C ATOM 487 CG GLU A 35 -4.962 4.145 13.108 1.00 0.00 C ATOM 488 CD GLU A 35 -5.197 3.135 14.234 1.00 0.00 C ATOM 489 OE1 GLU A 35 -4.440 3.007 15.196 1.00 0.00 O ATOM 490 OE2 GLU A 35 -6.334 2.394 14.038 1.00 0.00 O ATOM 0 H GLU A 35 -5.388 4.912 9.820 1.00 0.00 H new ATOM 0 HA GLU A 35 -2.770 5.205 11.203 1.00 0.00 H new ATOM 0 HB2 GLU A 35 -4.438 2.715 11.607 1.00 0.00 H new ATOM 0 HB3 GLU A 35 -3.081 3.291 12.556 1.00 0.00 H new ATOM 0 HG2 GLU A 35 -4.566 5.069 13.528 1.00 0.00 H new ATOM 0 HG3 GLU A 35 -5.914 4.391 12.638 1.00 0.00 H new ATOM 498 N CYS A 36 -1.872 2.955 10.011 1.00 0.00 N ATOM 499 CA CYS A 36 -1.054 2.157 9.050 1.00 0.00 C ATOM 500 C CYS A 36 -1.640 0.718 8.945 1.00 0.00 C ATOM 501 O CYS A 36 -2.454 0.273 9.764 1.00 0.00 O ATOM 502 CB CYS A 36 0.438 2.143 9.559 1.00 0.00 C ATOM 503 SG CYS A 36 1.184 3.743 9.331 1.00 0.00 S ATOM 0 H CYS A 36 -1.484 2.955 10.954 1.00 0.00 H new ATOM 0 HA CYS A 36 -1.079 2.599 8.054 1.00 0.00 H new ATOM 0 HB2 CYS A 36 0.467 1.868 10.613 1.00 0.00 H new ATOM 0 HB3 CYS A 36 1.007 1.388 9.017 1.00 0.00 H new ATOM 508 N THR A 37 -1.258 0.005 7.877 1.00 0.00 N ATOM 509 CA THR A 37 -1.775 -1.369 7.607 1.00 0.00 C ATOM 510 C THR A 37 -0.615 -2.262 7.048 1.00 0.00 C ATOM 511 O THR A 37 0.224 -1.763 6.287 1.00 0.00 O ATOM 512 CB THR A 37 -2.949 -1.356 6.566 1.00 0.00 C ATOM 513 OG1 THR A 37 -2.623 -0.550 5.436 1.00 0.00 O ATOM 514 CG2 THR A 37 -4.248 -0.792 7.167 1.00 0.00 C ATOM 0 H THR A 37 -0.595 0.344 7.180 1.00 0.00 H new ATOM 0 HA THR A 37 -2.154 -1.771 8.547 1.00 0.00 H new ATOM 0 HB THR A 37 -3.098 -2.395 6.272 1.00 0.00 H new ATOM 0 HG1 THR A 37 -3.370 -0.559 4.801 1.00 0.00 H new ATOM 0 HG21 THR A 37 -5.033 -0.802 6.411 1.00 0.00 H new ATOM 0 HG22 THR A 37 -4.553 -1.405 8.015 1.00 0.00 H new ATOM 0 HG23 THR A 37 -4.080 0.232 7.502 1.00 0.00 H new