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+ 154:sc= 0 (180deg=-0.582) USER MOD Single : A 13 THR OG1 : rot 180:sc= -0.0358 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 -112: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 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 46 N CYS A 4 9.185 8.940 8.182 1.00 0.00 N ATOM 47 CA CYS A 4 8.327 7.776 7.803 1.00 0.00 C ATOM 48 C CYS A 4 7.517 7.188 9.024 1.00 0.00 C ATOM 49 O CYS A 4 7.709 7.562 10.187 1.00 0.00 O ATOM 50 CB CYS A 4 9.176 6.681 7.145 1.00 0.00 C ATOM 51 SG CYS A 4 10.319 5.654 8.092 1.00 0.00 S ATOM 0 HA CYS A 4 7.592 8.144 7.087 1.00 0.00 H new ATOM 0 HB2 CYS A 4 8.483 6.002 6.648 1.00 0.00 H new ATOM 0 HB3 CYS A 4 9.763 7.165 6.364 1.00 0.00 H new ATOM 56 N ILE A 5 6.562 6.270 8.711 1.00 0.00 N ATOM 57 CA ILE A 5 5.740 5.583 9.783 1.00 0.00 C ATOM 58 C ILE A 5 6.171 4.106 9.695 1.00 0.00 C ATOM 59 O ILE A 5 5.677 3.339 8.876 1.00 0.00 O ATOM 60 CB ILE A 5 4.175 5.737 9.590 1.00 0.00 C ATOM 61 CG1 ILE A 5 3.819 7.225 9.484 1.00 0.00 C ATOM 62 CG2 ILE A 5 3.377 5.073 10.767 1.00 0.00 C ATOM 63 CD1 ILE A 5 2.381 7.508 9.140 1.00 0.00 C ATOM 0 H ILE A 5 6.336 5.985 7.758 1.00 0.00 H new ATOM 0 HA ILE A 5 5.923 6.032 10.759 1.00 0.00 H new ATOM 0 HB ILE A 5 3.892 5.222 8.672 1.00 0.00 H new ATOM 0 HG12 ILE A 5 4.053 7.708 10.433 1.00 0.00 H new ATOM 0 HG13 ILE A 5 4.456 7.683 8.727 1.00 0.00 H new ATOM 0 HG21 ILE A 5 2.308 5.200 10.598 1.00 0.00 H new ATOM 0 HG22 ILE A 5 3.614 4.010 10.813 1.00 0.00 H new ATOM 0 HG23 ILE A 5 3.655 5.548 11.708 1.00 0.00 H new ATOM 0 HD11 ILE A 5 2.225 8.585 9.087 1.00 0.00 H new ATOM 0 HD12 ILE A 5 2.142 7.059 8.176 1.00 0.00 H new ATOM 0 HD13 ILE A 5 1.733 7.085 9.908 1.00 0.00 H new ATOM 75 N ALA A 6 7.099 3.648 10.538 1.00 0.00 N ATOM 76 CA ALA A 6 7.622 2.247 10.406 1.00 0.00 C ATOM 77 C ALA A 6 6.661 1.140 11.007 1.00 0.00 C ATOM 78 O ALA A 6 7.087 0.022 11.313 1.00 0.00 O ATOM 79 CB ALA A 6 8.979 2.235 11.133 1.00 0.00 C ATOM 0 H ALA A 6 7.505 4.189 11.301 1.00 0.00 H new ATOM 0 HA ALA A 6 7.705 1.992 9.349 1.00 0.00 H new ATOM 0 HB1 ALA A 6 9.415 1.238 11.073 1.00 0.00 H new ATOM 0 HB2 ALA A 6 9.650 2.953 10.662 1.00 0.00 H new ATOM 0 HB3 ALA A 6 8.834 2.506 12.179 1.00 0.00 H new ATOM 85 N GLU A 7 5.371 1.487 11.166 1.00 0.00 N ATOM 86 CA GLU A 7 4.358 0.701 11.911 1.00 0.00 C ATOM 87 C GLU A 7 3.163 0.197 11.077 1.00 0.00 C ATOM 88 O GLU A 7 2.847 0.667 9.987 1.00 0.00 O ATOM 89 CB GLU A 7 3.868 1.640 13.064 1.00 0.00 C ATOM 90 CG GLU A 7 4.892 1.989 14.169 1.00 0.00 C ATOM 91 CD GLU A 7 4.310 2.936 15.226 1.00 0.00 C ATOM 92 OE1 GLU A 7 4.003 4.105 14.992 1.00 0.00 O ATOM 93 OE2 GLU A 7 4.179 2.334 16.451 1.00 0.00 O ATOM 0 H GLU A 7 4.989 2.346 10.770 1.00 0.00 H new ATOM 0 HA GLU A 7 4.822 -0.220 12.263 1.00 0.00 H new ATOM 0 HB2 GLU A 7 3.521 2.572 12.617 1.00 0.00 H new ATOM 0 HB3 GLU A 7 3.005 1.173 13.538 1.00 0.00 H new ATOM 0 HG2 GLU A 7 5.228 1.072 14.652 1.00 0.00 H new ATOM 0 HG3 GLU A 7 5.769 2.450 13.715 1.00 0.00 H new ATOM 101 N ASP A 8 2.507 -0.780 11.727 1.00 0.00 N ATOM 102 CA ASP A 8 1.174 -1.316 11.375 1.00 0.00 C ATOM 103 C ASP A 8 0.330 -0.762 12.540 1.00 0.00 C ATOM 104 O ASP A 8 0.613 -0.933 13.729 1.00 0.00 O ATOM 105 CB ASP A 8 1.003 -2.861 11.326 1.00 0.00 C ATOM 106 CG ASP A 8 1.905 -3.681 12.272 1.00 0.00 C ATOM 107 OD1 ASP A 8 1.611 -3.917 13.444 1.00 0.00 O ATOM 108 OD2 ASP A 8 3.056 -4.106 11.660 1.00 0.00 O ATOM 0 H ASP A 8 2.905 -1.239 12.546 1.00 0.00 H new ATOM 0 HA ASP A 8 0.916 -1.028 10.356 1.00 0.00 H new ATOM 0 HB2 ASP A 8 -0.036 -3.097 11.555 1.00 0.00 H new ATOM 0 HB3 ASP A 8 1.188 -3.193 10.304 1.00 0.00 H new ATOM 114 N TYR A 9 -0.705 -0.054 12.116 1.00 0.00 N ATOM 115 CA TYR A 9 -1.604 0.798 12.969 1.00 0.00 C ATOM 116 C TYR A 9 -0.834 2.007 13.651 1.00 0.00 C ATOM 117 O TYR A 9 -1.220 2.461 14.733 1.00 0.00 O ATOM 118 CB TYR A 9 -2.322 -0.121 14.025 1.00 0.00 C ATOM 119 CG TYR A 9 -3.076 -1.338 13.430 1.00 0.00 C ATOM 120 CD1 TYR A 9 -4.263 -1.153 12.711 1.00 0.00 C ATOM 121 CD2 TYR A 9 -2.476 -2.604 13.442 1.00 0.00 C ATOM 122 CE1 TYR A 9 -4.832 -2.214 12.009 1.00 0.00 C ATOM 123 CE2 TYR A 9 -3.036 -3.656 12.725 1.00 0.00 C ATOM 124 CZ TYR A 9 -4.217 -3.464 12.015 1.00 0.00 C ATOM 125 OH TYR A 9 -4.756 -4.501 11.300 1.00 0.00 O ATOM 0 H TYR A 9 -0.976 -0.038 11.133 1.00 0.00 H new ATOM 0 HA TYR A 9 -2.354 1.264 12.330 1.00 0.00 H new ATOM 0 HB2 TYR A 9 -1.578 -0.485 14.733 1.00 0.00 H new ATOM 0 HB3 TYR A 9 -3.030 0.485 14.590 1.00 0.00 H new ATOM 0 HD1 TYR A 9 -4.740 -0.184 12.700 1.00 0.00 H new ATOM 0 HD2 TYR A 9 -1.573 -2.764 14.012 1.00 0.00 H new ATOM 0 HE1 TYR A 9 -5.750 -2.067 11.460 1.00 0.00 H new ATOM 0 HE2 TYR A 9 -2.554 -4.622 12.719 1.00 0.00 H new ATOM 0 HH TYR A 9 -4.200 -5.300 11.414 1.00 0.00 H new ATOM 135 N GLY A 10 0.195 2.580 12.972 1.00 0.00 N ATOM 136 CA GLY A 10 0.833 3.866 13.349 1.00 0.00 C ATOM 137 C GLY A 10 0.072 5.015 12.701 1.00 0.00 C ATOM 138 O GLY A 10 -0.478 4.918 11.602 1.00 0.00 O ATOM 0 H GLY A 10 0.607 2.157 12.140 1.00 0.00 H new ATOM 0 HA2 GLY A 10 0.834 3.981 14.433 1.00 0.00 H new ATOM 0 HA3 GLY A 10 1.874 3.877 13.027 1.00 0.00 H new ATOM 142 N LYS A 11 0.060 6.119 13.427 1.00 0.00 N ATOM 143 CA LYS A 11 -0.824 7.270 13.076 1.00 0.00 C ATOM 144 C LYS A 11 -0.223 8.013 11.842 1.00 0.00 C ATOM 145 O LYS A 11 0.931 8.450 11.802 1.00 0.00 O ATOM 146 CB LYS A 11 -0.964 8.299 14.219 1.00 0.00 C ATOM 147 CG LYS A 11 -1.346 7.785 15.631 1.00 0.00 C ATOM 148 CD LYS A 11 -2.668 6.988 15.763 1.00 0.00 C ATOM 149 CE LYS A 11 -3.984 7.789 15.664 1.00 0.00 C ATOM 150 NZ LYS A 11 -4.356 8.165 14.287 1.00 0.00 N ATOM 0 H LYS A 11 0.636 6.264 14.256 1.00 0.00 H new ATOM 0 HA LYS A 11 -1.811 6.856 12.870 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -0.017 8.831 14.304 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -1.714 9.030 13.918 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -0.534 7.153 15.991 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -1.402 8.644 16.299 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -2.680 6.221 14.989 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -2.657 6.472 16.723 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -4.790 7.198 16.099 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -3.892 8.694 16.265 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -5.387 8.287 14.227 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -3.886 9.057 14.032 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -4.057 7.416 13.630 1.00 0.00 H new ATOM 163 N CYS A 12 -1.110 8.099 10.861 1.00 0.00 N ATOM 164 CA CYS A 12 -0.837 8.580 9.484 1.00 0.00 C ATOM 165 C CYS A 12 -1.965 9.536 9.019 1.00 0.00 C ATOM 166 O CYS A 12 -2.968 9.770 9.706 1.00 0.00 O ATOM 167 CB CYS A 12 -0.758 7.370 8.514 1.00 0.00 C ATOM 168 SG CYS A 12 -2.233 6.389 8.387 1.00 0.00 S ATOM 0 H CYS A 12 -2.085 7.828 10.992 1.00 0.00 H new ATOM 0 HA CYS A 12 0.112 9.116 9.480 1.00 0.00 H new ATOM 0 HB2 CYS A 12 -0.503 7.740 7.521 1.00 0.00 H new ATOM 0 HB3 CYS A 12 0.060 6.724 8.834 1.00 0.00 H new ATOM 173 N THR A 13 -1.784 10.085 7.807 1.00 0.00 N ATOM 174 CA THR A 13 -2.882 10.837 7.123 1.00 0.00 C ATOM 175 C THR A 13 -2.754 10.552 5.593 1.00 0.00 C ATOM 176 O THR A 13 -1.672 10.322 5.034 1.00 0.00 O ATOM 177 CB THR A 13 -2.845 12.409 7.405 1.00 0.00 C ATOM 178 OG1 THR A 13 -2.265 13.140 6.330 1.00 0.00 O ATOM 179 CG2 THR A 13 -2.017 12.897 8.616 1.00 0.00 C ATOM 0 H THR A 13 -0.913 10.032 7.279 1.00 0.00 H new ATOM 0 HA THR A 13 -3.839 10.496 7.518 1.00 0.00 H new ATOM 0 HB THR A 13 -3.907 12.588 7.576 1.00 0.00 H new ATOM 0 HG1 THR A 13 -2.265 14.096 6.547 1.00 0.00 H new ATOM 0 HG21 THR A 13 -2.081 13.983 8.687 1.00 0.00 H new ATOM 0 HG22 THR A 13 -2.410 12.450 9.529 1.00 0.00 H new ATOM 0 HG23 THR A 13 -0.975 12.603 8.487 1.00 0.00 H new ATOM 187 N TRP A 14 -3.914 10.676 4.923 1.00 0.00 N ATOM 188 CA TRP A 14 -3.986 10.695 3.431 1.00 0.00 C ATOM 189 C TRP A 14 -3.680 12.172 3.025 1.00 0.00 C ATOM 190 O TRP A 14 -4.508 13.078 3.169 1.00 0.00 O ATOM 191 CB TRP A 14 -5.379 10.222 2.929 1.00 0.00 C ATOM 192 CG TRP A 14 -5.684 8.721 3.116 1.00 0.00 C ATOM 193 CD1 TRP A 14 -4.815 7.643 2.818 1.00 0.00 C ATOM 194 CD2 TRP A 14 -6.857 8.128 3.559 1.00 0.00 C ATOM 195 NE1 TRP A 14 -5.408 6.398 3.085 1.00 0.00 N ATOM 196 CE2 TRP A 14 -6.676 6.719 3.535 1.00 0.00 C ATOM 197 CE3 TRP A 14 -8.095 8.682 3.980 1.00 0.00 C ATOM 198 CZ2 TRP A 14 -7.729 5.860 3.930 1.00 0.00 C ATOM 199 CZ3 TRP A 14 -9.117 7.813 4.367 1.00 0.00 C ATOM 200 CH2 TRP A 14 -8.936 6.424 4.344 1.00 0.00 C ATOM 0 H TRP A 14 -4.821 10.765 5.382 1.00 0.00 H new ATOM 0 HA TRP A 14 -3.273 10.008 2.976 1.00 0.00 H new ATOM 0 HB2 TRP A 14 -6.146 10.797 3.448 1.00 0.00 H new ATOM 0 HB3 TRP A 14 -5.463 10.462 1.869 1.00 0.00 H new ATOM 0 HD1 TRP A 14 -3.814 7.764 2.431 1.00 0.00 H new ATOM 0 HE1 TRP A 14 -4.998 5.471 2.973 1.00 0.00 H new ATOM 0 HE3 TRP A 14 -8.243 9.752 4.000 1.00 0.00 H new ATOM 0 HZ2 TRP A 14 -7.601 4.788 3.911 1.00 0.00 H new ATOM 0 HZ3 TRP A 14 -10.064 8.219 4.690 1.00 0.00 H new ATOM 0 HH2 TRP A 14 -9.745 5.778 4.652 1.00 0.00 H new ATOM 211 N GLY A 15 -2.430 12.373 2.577 1.00 0.00 N ATOM 212 CA GLY A 15 -1.822 13.715 2.386 1.00 0.00 C ATOM 213 C GLY A 15 -0.987 14.059 3.650 1.00 0.00 C ATOM 214 O GLY A 15 -1.311 14.991 4.390 1.00 0.00 O ATOM 0 H GLY A 15 -1.802 11.607 2.333 1.00 0.00 H new ATOM 0 HA2 GLY A 15 -1.188 13.722 1.499 1.00 0.00 H new ATOM 0 HA3 GLY A 15 -2.598 14.464 2.229 1.00 0.00 H new ATOM 218 N GLY A 16 0.066 13.259 3.878 1.00 0.00 N ATOM 219 CA GLY A 16 0.850 13.238 5.132 1.00 0.00 C ATOM 220 C GLY A 16 2.018 12.253 4.991 1.00 0.00 C ATOM 221 O GLY A 16 2.535 11.973 3.901 1.00 0.00 O ATOM 0 H GLY A 16 0.407 12.593 3.184 1.00 0.00 H new ATOM 0 HA2 GLY A 16 1.227 14.236 5.354 1.00 0.00 H new ATOM 0 HA3 GLY A 16 0.213 12.945 5.967 1.00 0.00 H new ATOM 225 N THR A 17 2.407 11.713 6.150 1.00 0.00 N ATOM 226 CA THR A 17 3.354 10.557 6.195 1.00 0.00 C ATOM 227 C THR A 17 2.463 9.276 6.048 1.00 0.00 C ATOM 228 O THR A 17 1.378 9.134 6.632 1.00 0.00 O ATOM 229 CB THR A 17 4.195 10.450 7.528 1.00 0.00 C ATOM 230 OG1 THR A 17 4.486 11.746 8.043 1.00 0.00 O ATOM 231 CG2 THR A 17 5.549 9.748 7.290 1.00 0.00 C ATOM 0 H THR A 17 2.096 12.040 7.065 1.00 0.00 H new ATOM 0 HA THR A 17 4.092 10.680 5.402 1.00 0.00 H new ATOM 0 HB THR A 17 3.590 9.874 8.229 1.00 0.00 H new ATOM 0 HG1 THR A 17 5.006 11.660 8.869 1.00 0.00 H new ATOM 0 HG21 THR A 17 6.100 9.692 8.229 1.00 0.00 H new ATOM 0 HG22 THR A 17 5.375 8.741 6.911 1.00 0.00 H new ATOM 0 HG23 THR A 17 6.129 10.314 6.562 1.00 0.00 H new ATOM 239 N LYS A 18 3.009 8.358 5.246 1.00 0.00 N ATOM 240 CA LYS A 18 2.519 6.961 5.111 1.00 0.00 C ATOM 241 C LYS A 18 3.681 6.078 5.630 1.00 0.00 C ATOM 242 O LYS A 18 4.748 6.519 6.101 1.00 0.00 O ATOM 243 CB LYS A 18 2.101 6.615 3.651 1.00 0.00 C ATOM 244 CG LYS A 18 1.058 7.515 2.938 1.00 0.00 C ATOM 245 CD LYS A 18 1.600 8.786 2.250 1.00 0.00 C ATOM 246 CE LYS A 18 0.475 9.648 1.646 1.00 0.00 C ATOM 247 NZ LYS A 18 1.004 10.876 1.027 1.00 0.00 N ATOM 0 H LYS A 18 3.818 8.556 4.657 1.00 0.00 H new ATOM 0 HA LYS A 18 1.608 6.795 5.685 1.00 0.00 H new ATOM 0 HB2 LYS A 18 3.005 6.611 3.041 1.00 0.00 H new ATOM 0 HB3 LYS A 18 1.712 5.597 3.652 1.00 0.00 H new ATOM 0 HG2 LYS A 18 0.545 6.914 2.188 1.00 0.00 H new ATOM 0 HG3 LYS A 18 0.310 7.817 3.671 1.00 0.00 H new ATOM 0 HD2 LYS A 18 2.160 9.378 2.974 1.00 0.00 H new ATOM 0 HD3 LYS A 18 2.299 8.501 1.463 1.00 0.00 H new ATOM 0 HE2 LYS A 18 -0.067 9.068 0.899 1.00 0.00 H new ATOM 0 HE3 LYS A 18 -0.240 9.912 2.425 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 0.219 11.431 0.631 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 1.500 11.441 1.746 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 1.667 10.624 0.267 1.00 0.00 H new ATOM 260 N CYS A 19 3.434 4.767 5.588 1.00 0.00 N ATOM 261 CA CYS A 19 4.361 3.838 6.282 1.00 0.00 C ATOM 262 C CYS A 19 5.602 3.569 5.378 1.00 0.00 C ATOM 263 O CYS A 19 5.625 3.556 4.144 1.00 0.00 O ATOM 264 CB CYS A 19 3.609 2.579 6.747 1.00 0.00 C ATOM 265 SG CYS A 19 2.901 3.011 8.346 1.00 0.00 S ATOM 0 H CYS A 19 2.646 4.330 5.110 1.00 0.00 H new ATOM 0 HA CYS A 19 4.750 4.286 7.196 1.00 0.00 H new ATOM 0 HB2 CYS A 19 2.832 2.300 6.035 1.00 0.00 H new ATOM 0 HB3 CYS A 19 4.284 1.727 6.833 1.00 0.00 H new ATOM 270 N CYS A 20 6.660 3.486 6.200 1.00 0.00 N ATOM 271 CA CYS A 20 8.091 3.568 5.857 1.00 0.00 C ATOM 272 C CYS A 20 8.573 2.695 4.663 1.00 0.00 C ATOM 273 O CYS A 20 9.257 3.229 3.785 1.00 0.00 O ATOM 274 CB CYS A 20 8.880 3.150 7.117 1.00 0.00 C ATOM 275 SG CYS A 20 10.507 3.923 7.066 1.00 0.00 S ATOM 0 H CYS A 20 6.528 3.349 7.202 1.00 0.00 H new ATOM 0 HA CYS A 20 8.265 4.594 5.532 1.00 0.00 H new ATOM 0 HB2 CYS A 20 8.345 3.456 8.016 1.00 0.00 H new ATOM 0 HB3 CYS A 20 8.979 2.065 7.158 1.00 0.00 H new ATOM 280 N ARG A 21 8.253 1.389 4.645 1.00 0.00 N ATOM 281 CA ARG A 21 8.721 0.439 3.582 1.00 0.00 C ATOM 282 C ARG A 21 7.739 0.304 2.367 1.00 0.00 C ATOM 283 O ARG A 21 7.576 -0.756 1.754 1.00 0.00 O ATOM 284 CB ARG A 21 8.954 -0.911 4.330 1.00 0.00 C ATOM 285 CG ARG A 21 9.868 -1.919 3.598 1.00 0.00 C ATOM 286 CD ARG A 21 10.049 -3.231 4.389 1.00 0.00 C ATOM 287 NE ARG A 21 10.910 -4.206 3.644 1.00 0.00 N ATOM 288 CZ ARG A 21 12.166 -4.429 3.677 1.00 0.00 C ATOM 289 NH1 ARG A 21 13.003 -3.752 4.457 1.00 0.00 N ATOM 290 NH2 ARG A 21 12.658 -5.376 2.900 1.00 0.00 N ATOM 0 H ARG A 21 7.667 0.950 5.355 1.00 0.00 H new ATOM 0 HA ARG A 21 9.631 0.805 3.106 1.00 0.00 H new ATOM 0 HB2 ARG A 21 9.386 -0.697 5.307 1.00 0.00 H new ATOM 0 HB3 ARG A 21 7.987 -1.383 4.505 1.00 0.00 H new ATOM 0 HG2 ARG A 21 9.445 -2.144 2.619 1.00 0.00 H new ATOM 0 HG3 ARG A 21 10.843 -1.463 3.427 1.00 0.00 H new ATOM 0 HD2 ARG A 21 10.498 -3.014 5.358 1.00 0.00 H new ATOM 0 HD3 ARG A 21 9.074 -3.678 4.582 1.00 0.00 H new ATOM 0 HE ARG A 21 10.398 -4.800 2.991 1.00 0.00 H new ATOM 0 HH11 ARG A 21 12.649 -3.015 5.067 1.00 0.00 H new ATOM 0 HH12 ARG A 21 13.999 -3.970 4.446 1.00 0.00 H new ATOM 0 HH21 ARG A 21 12.038 -5.910 2.292 1.00 0.00 H new ATOM 0 HH22 ARG A 21 13.659 -5.574 2.908 1.00 0.00 H new ATOM 303 N GLY A 22 7.103 1.429 2.034 1.00 0.00 N ATOM 304 CA GLY A 22 6.017 1.515 1.024 1.00 0.00 C ATOM 305 C GLY A 22 4.754 0.720 1.387 1.00 0.00 C ATOM 306 O GLY A 22 4.381 -0.245 0.715 1.00 0.00 O ATOM 0 H GLY A 22 7.324 2.329 2.460 1.00 0.00 H new ATOM 0 HA2 GLY A 22 5.746 2.562 0.886 1.00 0.00 H new ATOM 0 HA3 GLY A 22 6.397 1.155 0.068 1.00 0.00 H new ATOM 310 N ARG A 23 4.153 1.166 2.485 1.00 0.00 N ATOM 311 CA ARG A 23 3.067 0.439 3.177 1.00 0.00 C ATOM 312 C ARG A 23 1.805 1.366 3.271 1.00 0.00 C ATOM 313 O ARG A 23 1.941 2.524 3.711 1.00 0.00 O ATOM 314 CB ARG A 23 3.585 0.039 4.581 1.00 0.00 C ATOM 315 CG ARG A 23 4.583 -1.131 4.685 1.00 0.00 C ATOM 316 CD ARG A 23 3.945 -2.524 4.854 1.00 0.00 C ATOM 317 NE ARG A 23 3.433 -2.729 6.251 1.00 0.00 N ATOM 318 CZ ARG A 23 4.028 -3.097 7.319 1.00 0.00 C ATOM 319 NH1 ARG A 23 5.319 -3.412 7.361 1.00 0.00 N ATOM 320 NH2 ARG A 23 3.334 -3.158 8.438 1.00 0.00 N ATOM 0 H ARG A 23 4.400 2.049 2.932 1.00 0.00 H new ATOM 0 HA ARG A 23 2.779 -0.461 2.633 1.00 0.00 H new ATOM 0 HB2 ARG A 23 4.054 0.917 5.025 1.00 0.00 H new ATOM 0 HB3 ARG A 23 2.720 -0.206 5.197 1.00 0.00 H new ATOM 0 HG2 ARG A 23 5.203 -1.139 3.789 1.00 0.00 H new ATOM 0 HG3 ARG A 23 5.246 -0.948 5.530 1.00 0.00 H new ATOM 0 HD2 ARG A 23 3.125 -2.638 4.145 1.00 0.00 H new ATOM 0 HD3 ARG A 23 4.680 -3.293 4.618 1.00 0.00 H new ATOM 0 HE ARG A 23 2.437 -2.542 6.367 1.00 0.00 H new ATOM 0 HH11 ARG A 23 5.883 -3.365 6.513 1.00 0.00 H new ATOM 0 HH12 ARG A 23 5.745 -3.700 8.242 1.00 0.00 H new ATOM 0 HH21 ARG A 23 2.344 -2.914 8.438 1.00 0.00 H new ATOM 0 HH22 ARG A 23 3.787 -3.449 9.304 1.00 0.00 H new ATOM 333 N PRO A 24 0.571 0.911 2.885 1.00 0.00 N ATOM 334 CA PRO A 24 -0.632 1.780 2.821 1.00 0.00 C ATOM 335 C PRO A 24 -1.282 2.073 4.209 1.00 0.00 C ATOM 336 O PRO A 24 -0.894 1.514 5.244 1.00 0.00 O ATOM 337 CB PRO A 24 -1.552 0.982 1.869 1.00 0.00 C ATOM 338 CG PRO A 24 -1.197 -0.484 2.110 1.00 0.00 C ATOM 339 CD PRO A 24 0.309 -0.450 2.363 1.00 0.00 C ATOM 0 HA PRO A 24 -0.409 2.788 2.471 1.00 0.00 H new ATOM 0 HB2 PRO A 24 -2.603 1.174 2.084 1.00 0.00 H new ATOM 0 HB3 PRO A 24 -1.383 1.263 0.830 1.00 0.00 H new ATOM 0 HG2 PRO A 24 -1.738 -0.893 2.963 1.00 0.00 H new ATOM 0 HG3 PRO A 24 -1.445 -1.104 1.248 1.00 0.00 H new ATOM 0 HD2 PRO A 24 0.607 -1.214 3.081 1.00 0.00 H new ATOM 0 HD3 PRO A 24 0.869 -0.638 1.447 1.00 0.00 H new ATOM 347 N CYS A 25 -2.285 2.967 4.189 1.00 0.00 N ATOM 348 CA CYS A 25 -3.054 3.354 5.397 1.00 0.00 C ATOM 349 C CYS A 25 -4.574 3.125 5.136 1.00 0.00 C ATOM 350 O CYS A 25 -5.113 3.302 4.038 1.00 0.00 O ATOM 351 CB CYS A 25 -2.757 4.836 5.753 1.00 0.00 C ATOM 352 SG CYS A 25 -1.723 4.867 7.207 1.00 0.00 S ATOM 0 H CYS A 25 -2.589 3.444 3.340 1.00 0.00 H new ATOM 0 HA CYS A 25 -2.755 2.738 6.245 1.00 0.00 H new ATOM 0 HB2 CYS A 25 -2.258 5.333 4.921 1.00 0.00 H new ATOM 0 HB3 CYS A 25 -3.686 5.376 5.936 1.00 0.00 H new ATOM 357 N ARG A 26 -5.238 2.723 6.229 1.00 0.00 N ATOM 358 CA ARG A 26 -6.710 2.580 6.335 1.00 0.00 C ATOM 359 C ARG A 26 -7.075 3.301 7.658 1.00 0.00 C ATOM 360 O ARG A 26 -6.434 3.059 8.696 1.00 0.00 O ATOM 361 CB ARG A 26 -7.105 1.079 6.330 1.00 0.00 C ATOM 362 CG ARG A 26 -8.622 0.800 6.286 1.00 0.00 C ATOM 363 CD ARG A 26 -8.932 -0.706 6.208 1.00 0.00 C ATOM 364 NE ARG A 26 -10.394 -0.950 6.164 1.00 0.00 N ATOM 365 CZ ARG A 26 -10.962 -2.160 6.002 1.00 0.00 C ATOM 366 NH1 ARG A 26 -10.275 -3.293 5.858 1.00 0.00 N ATOM 367 NH2 ARG A 26 -12.281 -2.228 5.983 1.00 0.00 N ATOM 0 H ARG A 26 -4.757 2.479 7.095 1.00 0.00 H new ATOM 0 HA ARG A 26 -7.252 3.017 5.496 1.00 0.00 H new ATOM 0 HB2 ARG A 26 -6.638 0.600 5.469 1.00 0.00 H new ATOM 0 HB3 ARG A 26 -6.691 0.608 7.221 1.00 0.00 H new ATOM 0 HG2 ARG A 26 -9.093 1.221 7.174 1.00 0.00 H new ATOM 0 HG3 ARG A 26 -9.058 1.305 5.424 1.00 0.00 H new ATOM 0 HD2 ARG A 26 -8.463 -1.131 5.321 1.00 0.00 H new ATOM 0 HD3 ARG A 26 -8.501 -1.214 7.071 1.00 0.00 H new ATOM 0 HE ARG A 26 -11.013 -0.145 6.263 1.00 0.00 H new ATOM 0 HH11 ARG A 26 -9.255 -3.276 5.867 1.00 0.00 H new ATOM 0 HH12 ARG A 26 -10.769 -4.177 5.739 1.00 0.00 H new ATOM 0 HH21 ARG A 26 -12.837 -1.379 6.089 1.00 0.00 H new ATOM 0 HH22 ARG A 26 -12.744 -3.129 5.862 1.00 0.00 H new ATOM 380 N CYS A 27 -8.079 4.207 7.657 1.00 0.00 N ATOM 381 CA CYS A 27 -8.265 5.084 8.841 1.00 0.00 C ATOM 382 C CYS A 27 -8.869 4.347 10.086 1.00 0.00 C ATOM 383 O CYS A 27 -9.398 3.232 10.044 1.00 0.00 O ATOM 384 CB CYS A 27 -9.224 6.278 8.519 1.00 0.00 C ATOM 385 SG CYS A 27 -8.516 7.743 7.747 1.00 0.00 S ATOM 0 H CYS A 27 -8.742 4.349 6.895 1.00 0.00 H new ATOM 0 HA CYS A 27 -7.259 5.427 9.082 1.00 0.00 H new ATOM 0 HB2 CYS A 27 -10.015 5.906 7.867 1.00 0.00 H new ATOM 0 HB3 CYS A 27 -9.698 6.587 9.451 1.00 0.00 H new ATOM 390 N SER A 28 -8.737 5.083 11.209 1.00 0.00 N ATOM 391 CA SER A 28 -9.276 4.743 12.549 1.00 0.00 C ATOM 392 C SER A 28 -10.843 4.666 12.593 1.00 0.00 C ATOM 393 O SER A 28 -11.551 4.542 11.587 1.00 0.00 O ATOM 394 CB SER A 28 -8.653 5.847 13.469 1.00 0.00 C ATOM 395 OG SER A 28 -8.642 5.423 14.827 1.00 0.00 O ATOM 0 H SER A 28 -8.231 5.969 11.210 1.00 0.00 H new ATOM 0 HA SER A 28 -9.007 3.739 12.876 1.00 0.00 H new ATOM 0 HB2 SER A 28 -7.636 6.067 13.143 1.00 0.00 H new ATOM 0 HB3 SER A 28 -9.225 6.770 13.376 1.00 0.00 H new ATOM 0 HG SER A 28 -9.268 5.970 15.346 1.00 0.00 H new ATOM 401 N MET A 29 -11.346 4.685 13.827 1.00 0.00 N ATOM 402 CA MET A 29 -12.781 4.463 14.181 1.00 0.00 C ATOM 403 C MET A 29 -13.740 5.588 13.682 1.00 0.00 C ATOM 404 O MET A 29 -14.844 5.294 13.215 1.00 0.00 O ATOM 405 CB MET A 29 -12.846 4.378 15.733 1.00 0.00 C ATOM 406 CG MET A 29 -14.084 3.649 16.283 1.00 0.00 C ATOM 407 SD MET A 29 -14.044 3.632 18.090 1.00 0.00 S ATOM 408 CE MET A 29 -14.779 5.232 18.494 1.00 0.00 C ATOM 0 H MET A 29 -10.763 4.859 14.646 1.00 0.00 H new ATOM 0 HA MET A 29 -13.120 3.552 13.688 1.00 0.00 H new ATOM 0 HB2 MET A 29 -11.951 3.870 16.094 1.00 0.00 H new ATOM 0 HB3 MET A 29 -12.825 5.389 16.140 1.00 0.00 H new ATOM 0 HG2 MET A 29 -14.991 4.144 15.936 1.00 0.00 H new ATOM 0 HG3 MET A 29 -14.113 2.628 15.903 1.00 0.00 H new ATOM 0 HE1 MET A 29 -14.816 5.353 19.577 1.00 0.00 H new ATOM 0 HE2 MET A 29 -14.176 6.029 18.060 1.00 0.00 H new ATOM 0 HE3 MET A 29 -15.790 5.281 18.089 1.00 0.00 H new ATOM 418 N ILE A 30 -13.310 6.854 13.815 1.00 0.00 N ATOM 419 CA ILE A 30 -14.127 8.049 13.439 1.00 0.00 C ATOM 420 C ILE A 30 -14.184 8.220 11.875 1.00 0.00 C ATOM 421 O ILE A 30 -15.282 8.439 11.354 1.00 0.00 O ATOM 422 CB ILE A 30 -13.516 9.264 14.264 1.00 0.00 C ATOM 423 CG1 ILE A 30 -14.463 10.511 14.204 1.00 0.00 C ATOM 424 CG2 ILE A 30 -12.098 9.687 13.773 1.00 0.00 C ATOM 425 CD1 ILE A 30 -14.550 11.407 12.951 1.00 0.00 C ATOM 0 H ILE A 30 -12.389 7.091 14.184 1.00 0.00 H new ATOM 0 HA ILE A 30 -15.181 7.962 13.702 1.00 0.00 H new ATOM 0 HB ILE A 30 -13.423 8.907 15.290 1.00 0.00 H new ATOM 0 HG12 ILE A 30 -15.472 10.150 14.404 1.00 0.00 H new ATOM 0 HG13 ILE A 30 -14.185 11.158 15.036 1.00 0.00 H new ATOM 0 HG21 ILE A 30 -11.738 10.520 14.376 1.00 0.00 H new ATOM 0 HG22 ILE A 30 -11.413 8.845 13.871 1.00 0.00 H new ATOM 0 HG23 ILE A 30 -12.151 9.992 12.728 1.00 0.00 H new ATOM 0 HD11 ILE A 30 -15.265 12.210 13.127 1.00 0.00 H new ATOM 0 HD12 ILE A 30 -13.570 11.834 12.740 1.00 0.00 H new ATOM 0 HD13 ILE A 30 -14.877 10.811 12.099 1.00 0.00 H new ATOM 437 N GLY A 31 -13.062 8.089 11.146 1.00 0.00 N ATOM 438 CA GLY A 31 -13.016 8.312 9.676 1.00 0.00 C ATOM 439 C GLY A 31 -11.841 9.183 9.183 1.00 0.00 C ATOM 440 O GLY A 31 -11.212 8.842 8.179 1.00 0.00 O ATOM 0 H GLY A 31 -12.162 7.827 11.549 1.00 0.00 H new ATOM 0 HA2 GLY A 31 -12.964 7.344 9.179 1.00 0.00 H new ATOM 0 HA3 GLY A 31 -13.950 8.780 9.366 1.00 0.00 H new ATOM 444 N THR A 32 -11.577 10.304 9.874 1.00 0.00 N ATOM 445 CA THR A 32 -10.366 11.149 9.645 1.00 0.00 C ATOM 446 C THR A 32 -9.291 10.811 10.728 1.00 0.00 C ATOM 447 O THR A 32 -9.584 10.220 11.774 1.00 0.00 O ATOM 448 CB THR A 32 -10.725 12.671 9.717 1.00 0.00 C ATOM 449 OG1 THR A 32 -11.392 12.976 10.942 1.00 0.00 O ATOM 450 CG2 THR A 32 -11.653 13.115 8.569 1.00 0.00 C ATOM 0 H THR A 32 -12.188 10.660 10.609 1.00 0.00 H new ATOM 0 HA THR A 32 -9.974 10.937 8.650 1.00 0.00 H new ATOM 0 HB THR A 32 -9.776 13.203 9.641 1.00 0.00 H new ATOM 0 HG1 THR A 32 -11.606 13.932 10.969 1.00 0.00 H new ATOM 0 HG21 THR A 32 -11.870 14.179 8.667 1.00 0.00 H new ATOM 0 HG22 THR A 32 -11.163 12.932 7.613 1.00 0.00 H new ATOM 0 HG23 THR A 32 -12.584 12.549 8.614 1.00 0.00 H new ATOM 458 N ASN A 33 -8.025 11.202 10.445 1.00 0.00 N ATOM 459 CA ASN A 33 -6.804 10.870 11.251 1.00 0.00 C ATOM 460 C ASN A 33 -6.566 9.341 11.113 1.00 0.00 C ATOM 461 O ASN A 33 -6.858 8.552 12.021 1.00 0.00 O ATOM 462 CB ASN A 33 -6.934 11.284 12.758 1.00 0.00 C ATOM 463 CG ASN A 33 -6.858 12.800 13.016 1.00 0.00 C ATOM 464 OD1 ASN A 33 -5.781 13.396 13.007 1.00 0.00 O ATOM 465 ND2 ASN A 33 -7.988 13.451 13.252 1.00 0.00 N ATOM 0 H ASN A 33 -7.809 11.774 9.628 1.00 0.00 H new ATOM 0 HA ASN A 33 -5.956 11.439 10.869 1.00 0.00 H new ATOM 0 HB2 ASN A 33 -7.883 10.911 13.143 1.00 0.00 H new ATOM 0 HB3 ASN A 33 -6.144 10.792 13.326 1.00 0.00 H new ATOM 0 HD21 ASN A 33 -7.971 14.455 13.428 1.00 0.00 H new ATOM 0 HD22 ASN A 33 -8.875 12.948 13.257 1.00 0.00 H new ATOM 472 N CYS A 34 -6.031 8.941 9.940 1.00 0.00 N ATOM 473 CA CYS A 34 -5.887 7.498 9.610 1.00 0.00 C ATOM 474 C CYS A 34 -4.795 6.782 10.471 1.00 0.00 C ATOM 475 O CYS A 34 -3.979 7.416 11.145 1.00 0.00 O ATOM 476 CB CYS A 34 -5.451 7.302 8.120 1.00 0.00 C ATOM 477 SG CYS A 34 -6.768 7.401 6.907 1.00 0.00 S ATOM 0 H CYS A 34 -5.697 9.577 9.216 1.00 0.00 H new ATOM 0 HA CYS A 34 -6.868 7.066 9.810 1.00 0.00 H new ATOM 0 HB2 CYS A 34 -4.701 8.055 7.878 1.00 0.00 H new ATOM 0 HB3 CYS A 34 -4.968 6.329 8.027 1.00 0.00 H new ATOM 482 N GLU A 35 -4.792 5.433 10.397 1.00 0.00 N ATOM 483 CA GLU A 35 -3.663 4.616 10.944 1.00 0.00 C ATOM 484 C GLU A 35 -3.131 3.696 9.788 1.00 0.00 C ATOM 485 O GLU A 35 -3.696 3.595 8.695 1.00 0.00 O ATOM 486 CB GLU A 35 -4.068 3.725 12.154 1.00 0.00 C ATOM 487 CG GLU A 35 -5.054 4.286 13.198 1.00 0.00 C ATOM 488 CD GLU A 35 -5.252 3.344 14.386 1.00 0.00 C ATOM 489 OE1 GLU A 35 -6.216 2.588 14.498 1.00 0.00 O ATOM 490 OE2 GLU A 35 -4.233 3.444 15.299 1.00 0.00 O ATOM 0 H GLU A 35 -5.541 4.885 9.973 1.00 0.00 H new ATOM 0 HA GLU A 35 -2.902 5.306 11.309 1.00 0.00 H new ATOM 0 HB2 GLU A 35 -4.498 2.805 11.756 1.00 0.00 H new ATOM 0 HB3 GLU A 35 -3.154 3.449 12.680 1.00 0.00 H new ATOM 0 HG2 GLU A 35 -4.688 5.247 13.558 1.00 0.00 H new ATOM 0 HG3 GLU A 35 -6.017 4.470 12.721 1.00 0.00 H new ATOM 498 N CYS A 36 -2.005 3.015 10.057 1.00 0.00 N ATOM 499 CA CYS A 36 -1.294 2.157 9.062 1.00 0.00 C ATOM 500 C CYS A 36 -1.923 0.733 9.092 1.00 0.00 C ATOM 501 O CYS A 36 -2.703 0.367 9.982 1.00 0.00 O ATOM 502 CB CYS A 36 0.242 2.170 9.395 1.00 0.00 C ATOM 503 SG CYS A 36 0.979 3.458 8.394 1.00 0.00 S ATOM 0 H CYS A 36 -1.551 3.036 10.970 1.00 0.00 H new ATOM 0 HA CYS A 36 -1.404 2.533 8.045 1.00 0.00 H new ATOM 0 HB2 CYS A 36 0.406 2.363 10.455 1.00 0.00 H new ATOM 0 HB3 CYS A 36 0.693 1.203 9.174 1.00 0.00 H new ATOM 508 N THR A 37 -1.645 -0.058 8.045 1.00 0.00 N ATOM 509 CA THR A 37 -2.191 -1.440 7.946 1.00 0.00 C ATOM 510 C THR A 37 -1.112 -2.366 7.278 1.00 0.00 C ATOM 511 O THR A 37 -0.476 -1.958 6.296 1.00 0.00 O ATOM 512 CB THR A 37 -3.543 -1.430 7.157 1.00 0.00 C ATOM 513 OG1 THR A 37 -4.031 -2.762 7.048 1.00 0.00 O ATOM 514 CG2 THR A 37 -3.488 -0.882 5.714 1.00 0.00 C ATOM 0 H THR A 37 -1.055 0.220 7.261 1.00 0.00 H new ATOM 0 HA THR A 37 -2.409 -1.836 8.938 1.00 0.00 H new ATOM 0 HB THR A 37 -4.178 -0.759 7.736 1.00 0.00 H new ATOM 0 HG1 THR A 37 -4.879 -2.761 6.556 1.00 0.00 H new ATOM 0 HG21 THR A 37 -4.483 -0.925 5.270 1.00 0.00 H new ATOM 0 HG22 THR A 37 -3.143 0.152 5.730 1.00 0.00 H new ATOM 0 HG23 THR A 37 -2.800 -1.485 5.122 1.00 0.00 H new