USER MOD reduce.3.24.130724 H: found=0, std=0, add=242, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 243 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 7 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 9 TYR OH : rot 180:sc= 0 USER MOD Single : A 13 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 17 THR OG1 : rot 180:sc= 0.0037 USER MOD Single : A 28 SER OG : rot 180:sc= 0 USER MOD Single : A 30 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 32 THR OG1 : rot 173:sc=-0.00179 USER MOD Single : A 33 ASN : amide:sc= -1.98! C(o=-2!,f=-5.7!) USER MOD Single : A 37 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 69 N CYS A 4 -9.922 2.056 6.880 1.00 0.00 N ATOM 70 CA CYS A 4 -8.727 2.010 5.984 1.00 0.00 C ATOM 71 C CYS A 4 -7.563 2.797 6.599 1.00 0.00 C ATOM 72 O CYS A 4 -7.574 3.134 7.767 1.00 0.00 O ATOM 73 CB CYS A 4 -9.083 2.569 4.602 1.00 0.00 C ATOM 74 SG CYS A 4 -9.915 4.168 4.755 1.00 0.00 S ATOM 0 HA CYS A 4 -8.415 0.972 5.871 1.00 0.00 H new ATOM 0 HB2 CYS A 4 -8.178 2.680 4.005 1.00 0.00 H new ATOM 0 HB3 CYS A 4 -9.729 1.866 4.075 1.00 0.00 H new ATOM 79 N ILE A 5 -6.544 3.067 5.831 1.00 0.00 N ATOM 80 CA ILE A 5 -5.372 3.810 6.384 1.00 0.00 C ATOM 81 C ILE A 5 -4.975 4.948 5.438 1.00 0.00 C ATOM 82 O ILE A 5 -4.401 4.727 4.391 1.00 0.00 O ATOM 83 CB ILE A 5 -4.196 2.848 6.542 1.00 0.00 C ATOM 84 CG1 ILE A 5 -4.629 1.650 7.389 1.00 0.00 C ATOM 85 CG2 ILE A 5 -3.037 3.566 7.234 1.00 0.00 C ATOM 86 CD1 ILE A 5 -3.694 0.470 7.121 1.00 0.00 C ATOM 0 H ILE A 5 -6.470 2.807 4.847 1.00 0.00 H new ATOM 0 HA ILE A 5 -5.640 4.231 7.353 1.00 0.00 H new ATOM 0 HB ILE A 5 -3.875 2.504 5.559 1.00 0.00 H new ATOM 0 HG12 ILE A 5 -4.607 1.912 8.447 1.00 0.00 H new ATOM 0 HG13 ILE A 5 -5.656 1.375 7.150 1.00 0.00 H new ATOM 0 HG21 ILE A 5 -2.198 2.879 7.346 1.00 0.00 H new ATOM 0 HG22 ILE A 5 -2.728 4.421 6.633 1.00 0.00 H new ATOM 0 HG23 ILE A 5 -3.358 3.911 8.217 1.00 0.00 H new ATOM 0 HD11 ILE A 5 -4.003 -0.383 7.725 1.00 0.00 H new ATOM 0 HD12 ILE A 5 -3.739 0.203 6.065 1.00 0.00 H new ATOM 0 HD13 ILE A 5 -2.673 0.748 7.382 1.00 0.00 H new ATOM 98 N ALA A 6 -5.276 6.166 5.803 1.00 0.00 N ATOM 99 CA ALA A 6 -4.922 7.321 4.935 1.00 0.00 C ATOM 100 C ALA A 6 -3.457 7.711 5.150 1.00 0.00 C ATOM 101 O ALA A 6 -3.002 8.733 4.676 1.00 0.00 O ATOM 102 CB ALA A 6 -5.816 8.507 5.288 1.00 0.00 C ATOM 0 H ALA A 6 -5.755 6.409 6.670 1.00 0.00 H new ATOM 0 HA ALA A 6 -5.068 7.042 3.891 1.00 0.00 H new ATOM 0 HB1 ALA A 6 -5.561 9.356 4.655 1.00 0.00 H new ATOM 0 HB2 ALA A 6 -6.860 8.236 5.128 1.00 0.00 H new ATOM 0 HB3 ALA A 6 -5.667 8.776 6.334 1.00 0.00 H new ATOM 108 N LYS A 7 -2.720 6.914 5.868 1.00 0.00 N ATOM 109 CA LYS A 7 -1.288 7.245 6.117 1.00 0.00 C ATOM 110 C LYS A 7 -0.416 6.655 5.003 1.00 0.00 C ATOM 111 O LYS A 7 -0.322 5.454 4.849 1.00 0.00 O ATOM 112 CB LYS A 7 -0.854 6.658 7.464 1.00 0.00 C ATOM 113 CG LYS A 7 -1.323 7.571 8.598 1.00 0.00 C ATOM 114 CD LYS A 7 -2.291 6.806 9.501 1.00 0.00 C ATOM 115 CE LYS A 7 -3.617 7.565 9.588 1.00 0.00 C ATOM 116 NZ LYS A 7 -3.799 8.089 10.972 1.00 0.00 N ATOM 0 H LYS A 7 -3.046 6.047 6.294 1.00 0.00 H new ATOM 0 HA LYS A 7 -1.169 8.328 6.133 1.00 0.00 H new ATOM 0 HB2 LYS A 7 -1.275 5.660 7.590 1.00 0.00 H new ATOM 0 HB3 LYS A 7 0.231 6.553 7.494 1.00 0.00 H new ATOM 0 HG2 LYS A 7 -0.467 7.919 9.176 1.00 0.00 H new ATOM 0 HG3 LYS A 7 -1.812 8.455 8.189 1.00 0.00 H new ATOM 0 HD2 LYS A 7 -2.459 5.804 9.106 1.00 0.00 H new ATOM 0 HD3 LYS A 7 -1.861 6.689 10.496 1.00 0.00 H new ATOM 0 HE2 LYS A 7 -3.626 8.387 8.872 1.00 0.00 H new ATOM 0 HE3 LYS A 7 -4.444 6.905 9.326 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 -4.700 8.605 11.032 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 -3.809 7.296 11.645 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 -3.016 8.732 11.206 1.00 0.00 H new ATOM 130 N ASP A 8 0.231 7.491 4.232 1.00 0.00 N ATOM 131 CA ASP A 8 1.100 6.977 3.143 1.00 0.00 C ATOM 132 C ASP A 8 1.945 5.833 3.692 1.00 0.00 C ATOM 133 O ASP A 8 2.389 5.863 4.823 1.00 0.00 O ATOM 134 CB ASP A 8 2.015 8.099 2.643 1.00 0.00 C ATOM 135 CG ASP A 8 1.934 8.182 1.117 1.00 0.00 C ATOM 136 OD1 ASP A 8 0.988 7.649 0.563 1.00 0.00 O ATOM 137 OD2 ASP A 8 2.820 8.781 0.528 1.00 0.00 O ATOM 0 H ASP A 8 0.192 8.507 4.313 1.00 0.00 H new ATOM 0 HA ASP A 8 0.488 6.622 2.314 1.00 0.00 H new ATOM 0 HB2 ASP A 8 1.718 9.050 3.086 1.00 0.00 H new ATOM 0 HB3 ASP A 8 3.043 7.910 2.954 1.00 0.00 H new ATOM 142 N TYR A 9 2.159 4.817 2.913 1.00 0.00 N ATOM 143 CA TYR A 9 2.960 3.671 3.408 1.00 0.00 C ATOM 144 C TYR A 9 2.347 3.219 4.729 1.00 0.00 C ATOM 145 O TYR A 9 3.025 3.049 5.723 1.00 0.00 O ATOM 146 CB TYR A 9 4.400 4.124 3.636 1.00 0.00 C ATOM 147 CG TYR A 9 5.200 3.947 2.368 1.00 0.00 C ATOM 148 CD1 TYR A 9 4.785 4.569 1.185 1.00 0.00 C ATOM 149 CD2 TYR A 9 6.361 3.165 2.378 1.00 0.00 C ATOM 150 CE1 TYR A 9 5.531 4.408 0.010 1.00 0.00 C ATOM 151 CE2 TYR A 9 7.107 3.004 1.204 1.00 0.00 C ATOM 152 CZ TYR A 9 6.692 3.626 0.020 1.00 0.00 C ATOM 153 OH TYR A 9 7.429 3.469 -1.136 1.00 0.00 O ATOM 0 H TYR A 9 1.815 4.730 1.957 1.00 0.00 H new ATOM 0 HA TYR A 9 2.959 2.854 2.687 1.00 0.00 H new ATOM 0 HB2 TYR A 9 4.417 5.169 3.945 1.00 0.00 H new ATOM 0 HB3 TYR A 9 4.849 3.546 4.444 1.00 0.00 H new ATOM 0 HD1 TYR A 9 3.890 5.173 1.178 1.00 0.00 H new ATOM 0 HD2 TYR A 9 6.681 2.686 3.291 1.00 0.00 H new ATOM 0 HE1 TYR A 9 5.210 4.887 -0.903 1.00 0.00 H new ATOM 0 HE2 TYR A 9 8.002 2.400 1.212 1.00 0.00 H new ATOM 0 HH TYR A 9 8.204 2.897 -0.955 1.00 0.00 H new ATOM 163 N GLY A 10 1.056 3.056 4.747 1.00 0.00 N ATOM 164 CA GLY A 10 0.366 2.651 6.008 1.00 0.00 C ATOM 165 C GLY A 10 0.358 1.129 6.161 1.00 0.00 C ATOM 166 O GLY A 10 -0.386 0.431 5.500 1.00 0.00 O ATOM 0 H GLY A 10 0.444 3.185 3.942 1.00 0.00 H new ATOM 0 HA2 GLY A 10 0.867 3.104 6.863 1.00 0.00 H new ATOM 0 HA3 GLY A 10 -0.658 3.026 6.004 1.00 0.00 H new ATOM 170 N ARG A 11 1.166 0.608 7.046 1.00 0.00 N ATOM 171 CA ARG A 11 1.192 -0.864 7.257 1.00 0.00 C ATOM 172 C ARG A 11 -0.244 -1.374 7.364 1.00 0.00 C ATOM 173 O ARG A 11 -1.046 -0.844 8.107 1.00 0.00 O ATOM 174 CB ARG A 11 1.950 -1.188 8.545 1.00 0.00 C ATOM 175 CG ARG A 11 1.581 -0.174 9.625 1.00 0.00 C ATOM 176 CD ARG A 11 2.131 -0.644 10.973 1.00 0.00 C ATOM 177 NE ARG A 11 1.862 0.391 12.010 1.00 0.00 N ATOM 178 CZ ARG A 11 2.171 0.161 13.257 1.00 0.00 C ATOM 179 NH1 ARG A 11 3.390 -0.184 13.574 1.00 0.00 N ATOM 180 NH2 ARG A 11 1.263 0.275 14.187 1.00 0.00 N ATOM 0 H ARG A 11 1.809 1.141 7.631 1.00 0.00 H new ATOM 0 HA ARG A 11 1.694 -1.347 6.419 1.00 0.00 H new ATOM 0 HB2 ARG A 11 1.705 -2.196 8.879 1.00 0.00 H new ATOM 0 HB3 ARG A 11 3.024 -1.165 8.362 1.00 0.00 H new ATOM 0 HG2 ARG A 11 1.989 0.805 9.375 1.00 0.00 H new ATOM 0 HG3 ARG A 11 0.498 -0.063 9.680 1.00 0.00 H new ATOM 0 HD2 ARG A 11 1.666 -1.588 11.258 1.00 0.00 H new ATOM 0 HD3 ARG A 11 3.203 -0.827 10.896 1.00 0.00 H new ATOM 0 HE ARG A 11 1.436 1.279 11.746 1.00 0.00 H new ATOM 0 HH11 ARG A 11 4.100 -0.274 12.847 1.00 0.00 H new ATOM 0 HH12 ARG A 11 3.632 -0.364 14.548 1.00 0.00 H new ATOM 0 HH21 ARG A 11 0.311 0.544 13.940 1.00 0.00 H new ATOM 0 HH22 ARG A 11 1.505 0.095 15.161 1.00 0.00 H new ATOM 194 N CYS A 12 -0.580 -2.388 6.621 1.00 0.00 N ATOM 195 CA CYS A 12 -1.974 -2.912 6.680 1.00 0.00 C ATOM 196 C CYS A 12 -1.997 -4.400 6.291 1.00 0.00 C ATOM 197 O CYS A 12 -0.971 -5.013 6.076 1.00 0.00 O ATOM 198 CB CYS A 12 -2.860 -2.054 5.745 1.00 0.00 C ATOM 199 SG CYS A 12 -3.353 -2.955 4.242 1.00 0.00 S ATOM 0 H CYS A 12 0.044 -2.876 5.978 1.00 0.00 H new ATOM 0 HA CYS A 12 -2.368 -2.843 7.694 1.00 0.00 H new ATOM 0 HB2 CYS A 12 -3.752 -1.736 6.284 1.00 0.00 H new ATOM 0 HB3 CYS A 12 -2.319 -1.151 5.463 1.00 0.00 H new ATOM 204 N LYS A 13 -3.167 -4.980 6.204 1.00 0.00 N ATOM 205 CA LYS A 13 -3.270 -6.421 5.833 1.00 0.00 C ATOM 206 C LYS A 13 -4.183 -6.571 4.612 1.00 0.00 C ATOM 207 O LYS A 13 -5.047 -5.753 4.370 1.00 0.00 O ATOM 208 CB LYS A 13 -3.860 -7.202 7.011 1.00 0.00 C ATOM 209 CG LYS A 13 -3.698 -8.705 6.770 1.00 0.00 C ATOM 210 CD LYS A 13 -2.755 -9.293 7.820 1.00 0.00 C ATOM 211 CE LYS A 13 -2.698 -10.812 7.654 1.00 0.00 C ATOM 212 NZ LYS A 13 -1.278 -11.245 7.516 1.00 0.00 N ATOM 0 H LYS A 13 -4.058 -4.514 6.375 1.00 0.00 H new ATOM 0 HA LYS A 13 -2.280 -6.810 5.593 1.00 0.00 H new ATOM 0 HB2 LYS A 13 -3.359 -6.917 7.936 1.00 0.00 H new ATOM 0 HB3 LYS A 13 -4.915 -6.955 7.131 1.00 0.00 H new ATOM 0 HG2 LYS A 13 -4.669 -9.199 6.821 1.00 0.00 H new ATOM 0 HG3 LYS A 13 -3.302 -8.883 5.770 1.00 0.00 H new ATOM 0 HD2 LYS A 13 -1.758 -8.866 7.710 1.00 0.00 H new ATOM 0 HD3 LYS A 13 -3.102 -9.038 8.821 1.00 0.00 H new ATOM 0 HE2 LYS A 13 -3.156 -11.300 8.515 1.00 0.00 H new ATOM 0 HE3 LYS A 13 -3.268 -11.114 6.776 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 -1.240 -12.278 7.403 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 -0.856 -10.790 6.682 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 -0.747 -10.970 8.367 1.00 0.00 H new ATOM 226 N TRP A 14 -3.996 -7.606 3.838 1.00 0.00 N ATOM 227 CA TRP A 14 -4.852 -7.802 2.632 1.00 0.00 C ATOM 228 C TRP A 14 -6.265 -8.182 3.058 1.00 0.00 C ATOM 229 O TRP A 14 -7.174 -8.254 2.256 1.00 0.00 O ATOM 230 CB TRP A 14 -4.279 -8.921 1.767 1.00 0.00 C ATOM 231 CG TRP A 14 -2.799 -8.769 1.656 1.00 0.00 C ATOM 232 CD1 TRP A 14 -2.085 -7.681 2.030 1.00 0.00 C ATOM 233 CD2 TRP A 14 -1.838 -9.722 1.138 1.00 0.00 C ATOM 234 NE1 TRP A 14 -0.757 -7.913 1.771 1.00 0.00 N ATOM 235 CE2 TRP A 14 -0.553 -9.150 1.222 1.00 0.00 C ATOM 236 CE3 TRP A 14 -1.954 -11.013 0.607 1.00 0.00 C ATOM 237 CZ2 TRP A 14 0.577 -9.821 0.803 1.00 0.00 C ATOM 238 CZ3 TRP A 14 -0.811 -11.708 0.175 1.00 0.00 C ATOM 239 CH2 TRP A 14 0.458 -11.110 0.272 1.00 0.00 C ATOM 0 H TRP A 14 -3.288 -8.324 3.988 1.00 0.00 H new ATOM 0 HA TRP A 14 -4.876 -6.873 2.063 1.00 0.00 H new ATOM 0 HB2 TRP A 14 -4.522 -9.890 2.203 1.00 0.00 H new ATOM 0 HB3 TRP A 14 -4.732 -8.894 0.776 1.00 0.00 H new ATOM 0 HD1 TRP A 14 -2.493 -6.779 2.461 1.00 0.00 H new ATOM 0 HE1 TRP A 14 -0.012 -7.244 1.964 1.00 0.00 H new ATOM 0 HE3 TRP A 14 -2.926 -11.477 0.529 1.00 0.00 H new ATOM 0 HZ2 TRP A 14 1.548 -9.354 0.884 1.00 0.00 H new ATOM 0 HZ3 TRP A 14 -0.908 -12.704 -0.232 1.00 0.00 H new ATOM 0 HH2 TRP A 14 1.336 -11.643 -0.062 1.00 0.00 H new ATOM 250 N GLY A 15 -6.450 -8.432 4.316 1.00 0.00 N ATOM 251 CA GLY A 15 -7.803 -8.818 4.811 1.00 0.00 C ATOM 252 C GLY A 15 -8.156 -7.995 6.050 1.00 0.00 C ATOM 253 O GLY A 15 -9.166 -8.218 6.688 1.00 0.00 O ATOM 0 H GLY A 15 -5.724 -8.387 5.031 1.00 0.00 H new ATOM 0 HA2 GLY A 15 -8.546 -8.654 4.031 1.00 0.00 H new ATOM 0 HA3 GLY A 15 -7.823 -9.881 5.052 1.00 0.00 H new ATOM 257 N GLY A 16 -7.336 -7.043 6.397 1.00 0.00 N ATOM 258 CA GLY A 16 -7.632 -6.207 7.594 1.00 0.00 C ATOM 259 C GLY A 16 -8.023 -4.800 7.142 1.00 0.00 C ATOM 260 O GLY A 16 -8.986 -4.614 6.426 1.00 0.00 O ATOM 0 H GLY A 16 -6.474 -6.808 5.904 1.00 0.00 H new ATOM 0 HA2 GLY A 16 -8.440 -6.653 8.173 1.00 0.00 H new ATOM 0 HA3 GLY A 16 -6.760 -6.163 8.246 1.00 0.00 H new ATOM 264 N THR A 17 -7.282 -3.807 7.550 1.00 0.00 N ATOM 265 CA THR A 17 -7.610 -2.416 7.137 1.00 0.00 C ATOM 266 C THR A 17 -6.890 -2.096 5.820 1.00 0.00 C ATOM 267 O THR A 17 -5.690 -2.237 5.730 1.00 0.00 O ATOM 268 CB THR A 17 -7.149 -1.444 8.217 1.00 0.00 C ATOM 269 OG1 THR A 17 -7.024 -2.135 9.453 1.00 0.00 O ATOM 270 CG2 THR A 17 -8.168 -0.311 8.355 1.00 0.00 C ATOM 0 H THR A 17 -6.464 -3.900 8.152 1.00 0.00 H new ATOM 0 HA THR A 17 -8.687 -2.320 6.998 1.00 0.00 H new ATOM 0 HB THR A 17 -6.182 -1.023 7.941 1.00 0.00 H new ATOM 0 HG1 THR A 17 -6.726 -1.511 10.148 1.00 0.00 H new ATOM 0 HG21 THR A 17 -7.838 0.383 9.127 1.00 0.00 H new ATOM 0 HG22 THR A 17 -8.256 0.217 7.406 1.00 0.00 H new ATOM 0 HG23 THR A 17 -9.138 -0.725 8.630 1.00 0.00 H new ATOM 278 N PRO A 18 -7.646 -1.673 4.835 1.00 0.00 N ATOM 279 CA PRO A 18 -7.097 -1.326 3.512 1.00 0.00 C ATOM 280 C PRO A 18 -6.461 0.070 3.556 1.00 0.00 C ATOM 281 O PRO A 18 -6.069 0.549 4.601 1.00 0.00 O ATOM 282 CB PRO A 18 -8.330 -1.341 2.601 1.00 0.00 C ATOM 283 CG PRO A 18 -9.555 -1.130 3.520 1.00 0.00 C ATOM 284 CD PRO A 18 -9.109 -1.507 4.945 1.00 0.00 C ATOM 0 HA PRO A 18 -6.316 -2.006 3.172 1.00 0.00 H new ATOM 0 HB2 PRO A 18 -8.268 -0.553 1.850 1.00 0.00 H new ATOM 0 HB3 PRO A 18 -8.405 -2.287 2.065 1.00 0.00 H new ATOM 0 HG2 PRO A 18 -9.894 -0.095 3.482 1.00 0.00 H new ATOM 0 HG3 PRO A 18 -10.391 -1.751 3.199 1.00 0.00 H new ATOM 0 HD2 PRO A 18 -9.369 -0.729 5.662 1.00 0.00 H new ATOM 0 HD3 PRO A 18 -9.590 -2.425 5.283 1.00 0.00 H new ATOM 292 N CYS A 19 -6.375 0.733 2.434 1.00 0.00 N ATOM 293 CA CYS A 19 -5.797 2.087 2.410 1.00 0.00 C ATOM 294 C CYS A 19 -6.938 3.058 2.127 1.00 0.00 C ATOM 295 O CYS A 19 -7.844 2.776 1.367 1.00 0.00 O ATOM 296 CB CYS A 19 -4.728 2.200 1.314 1.00 0.00 C ATOM 297 SG CYS A 19 -3.949 0.583 1.023 1.00 0.00 S ATOM 0 H CYS A 19 -6.687 0.382 1.529 1.00 0.00 H new ATOM 0 HA CYS A 19 -5.318 2.313 3.363 1.00 0.00 H new ATOM 0 HB2 CYS A 19 -5.180 2.565 0.392 1.00 0.00 H new ATOM 0 HB3 CYS A 19 -3.972 2.928 1.608 1.00 0.00 H new ATOM 302 N CYS A 20 -6.899 4.184 2.745 1.00 0.00 N ATOM 303 CA CYS A 20 -7.970 5.193 2.556 1.00 0.00 C ATOM 304 C CYS A 20 -7.710 5.942 1.269 1.00 0.00 C ATOM 305 O CYS A 20 -8.372 5.757 0.268 1.00 0.00 O ATOM 306 CB CYS A 20 -7.922 6.207 3.700 1.00 0.00 C ATOM 307 SG CYS A 20 -8.429 5.437 5.260 1.00 0.00 S ATOM 0 H CYS A 20 -6.158 4.462 3.389 1.00 0.00 H new ATOM 0 HA CYS A 20 -8.938 4.693 2.531 1.00 0.00 H new ATOM 0 HB2 CYS A 20 -6.912 6.606 3.797 1.00 0.00 H new ATOM 0 HB3 CYS A 20 -8.577 7.049 3.474 1.00 0.00 H new ATOM 312 N ARG A 21 -6.751 6.809 1.323 1.00 0.00 N ATOM 313 CA ARG A 21 -6.398 7.632 0.152 1.00 0.00 C ATOM 314 C ARG A 21 -6.555 6.828 -1.143 1.00 0.00 C ATOM 315 O ARG A 21 -6.869 7.369 -2.183 1.00 0.00 O ATOM 316 CB ARG A 21 -4.958 8.110 0.295 1.00 0.00 C ATOM 317 CG ARG A 21 -4.950 9.527 0.875 1.00 0.00 C ATOM 318 CD ARG A 21 -3.834 10.343 0.222 1.00 0.00 C ATOM 319 NE ARG A 21 -4.434 11.382 -0.662 1.00 0.00 N ATOM 320 CZ ARG A 21 -3.661 12.218 -1.300 1.00 0.00 C ATOM 321 NH1 ARG A 21 -3.195 13.272 -0.690 1.00 0.00 N ATOM 322 NH2 ARG A 21 -3.359 11.998 -2.550 1.00 0.00 N ATOM 0 H ARG A 21 -6.184 6.985 2.152 1.00 0.00 H new ATOM 0 HA ARG A 21 -7.070 8.489 0.104 1.00 0.00 H new ATOM 0 HB2 ARG A 21 -4.402 7.435 0.946 1.00 0.00 H new ATOM 0 HB3 ARG A 21 -4.461 8.099 -0.675 1.00 0.00 H new ATOM 0 HG2 ARG A 21 -5.913 10.007 0.703 1.00 0.00 H new ATOM 0 HG3 ARG A 21 -4.802 9.488 1.954 1.00 0.00 H new ATOM 0 HD2 ARG A 21 -3.216 10.813 0.987 1.00 0.00 H new ATOM 0 HD3 ARG A 21 -3.181 9.690 -0.357 1.00 0.00 H new ATOM 0 HE ARG A 21 -5.447 11.440 -0.768 1.00 0.00 H new ATOM 0 HH11 ARG A 21 -3.434 13.444 0.287 1.00 0.00 H new ATOM 0 HH12 ARG A 21 -2.591 13.925 -1.189 1.00 0.00 H new ATOM 0 HH21 ARG A 21 -3.727 11.174 -3.026 1.00 0.00 H new ATOM 0 HH22 ARG A 21 -2.755 12.650 -3.051 1.00 0.00 H new ATOM 336 N GLY A 22 -6.338 5.544 -1.088 1.00 0.00 N ATOM 337 CA GLY A 22 -6.473 4.712 -2.318 1.00 0.00 C ATOM 338 C GLY A 22 -5.137 4.035 -2.622 1.00 0.00 C ATOM 339 O GLY A 22 -4.813 3.757 -3.760 1.00 0.00 O ATOM 0 H GLY A 22 -6.073 5.034 -0.245 1.00 0.00 H new ATOM 0 HA2 GLY A 22 -7.250 3.961 -2.179 1.00 0.00 H new ATOM 0 HA3 GLY A 22 -6.778 5.334 -3.160 1.00 0.00 H new ATOM 343 N ARG A 23 -4.359 3.771 -1.610 1.00 0.00 N ATOM 344 CA ARG A 23 -3.040 3.114 -1.830 1.00 0.00 C ATOM 345 C ARG A 23 -3.232 1.599 -1.935 1.00 0.00 C ATOM 346 O ARG A 23 -4.290 1.076 -1.644 1.00 0.00 O ATOM 347 CB ARG A 23 -2.126 3.426 -0.647 1.00 0.00 C ATOM 348 CG ARG A 23 -1.590 4.854 -0.775 1.00 0.00 C ATOM 349 CD ARG A 23 -1.256 5.401 0.612 1.00 0.00 C ATOM 350 NE ARG A 23 -2.334 6.330 1.050 1.00 0.00 N ATOM 351 CZ ARG A 23 -2.156 7.621 0.978 1.00 0.00 C ATOM 352 NH1 ARG A 23 -1.563 8.144 -0.058 1.00 0.00 N ATOM 353 NH2 ARG A 23 -2.595 8.390 1.936 1.00 0.00 N ATOM 0 H ARG A 23 -4.580 3.982 -0.637 1.00 0.00 H new ATOM 0 HA ARG A 23 -2.595 3.486 -2.753 1.00 0.00 H new ATOM 0 HB2 ARG A 23 -2.674 3.315 0.288 1.00 0.00 H new ATOM 0 HB3 ARG A 23 -1.298 2.717 -0.617 1.00 0.00 H new ATOM 0 HG2 ARG A 23 -0.701 4.865 -1.405 1.00 0.00 H new ATOM 0 HG3 ARG A 23 -2.331 5.490 -1.259 1.00 0.00 H new ATOM 0 HD2 ARG A 23 -1.156 4.582 1.324 1.00 0.00 H new ATOM 0 HD3 ARG A 23 -0.299 5.922 0.589 1.00 0.00 H new ATOM 0 HE ARG A 23 -3.214 5.957 1.407 1.00 0.00 H new ATOM 0 HH11 ARG A 23 -1.237 7.544 -0.816 1.00 0.00 H new ATOM 0 HH12 ARG A 23 -1.425 9.153 -0.111 1.00 0.00 H new ATOM 0 HH21 ARG A 23 -3.075 7.982 2.738 1.00 0.00 H new ATOM 0 HH22 ARG A 23 -2.458 9.399 1.883 1.00 0.00 H new ATOM 367 N GLY A 24 -2.213 0.890 -2.334 1.00 0.00 N ATOM 368 CA GLY A 24 -2.328 -0.590 -2.441 1.00 0.00 C ATOM 369 C GLY A 24 -1.467 -1.224 -1.353 1.00 0.00 C ATOM 370 O GLY A 24 -0.295 -0.930 -1.224 1.00 0.00 O ATOM 0 H GLY A 24 -1.303 1.273 -2.591 1.00 0.00 H new ATOM 0 HA2 GLY A 24 -3.368 -0.898 -2.328 1.00 0.00 H new ATOM 0 HA3 GLY A 24 -2.001 -0.925 -3.425 1.00 0.00 H new ATOM 374 N CYS A 25 -2.041 -2.080 -0.563 1.00 0.00 N ATOM 375 CA CYS A 25 -1.259 -2.723 0.527 1.00 0.00 C ATOM 376 C CYS A 25 -0.297 -3.744 -0.067 1.00 0.00 C ATOM 377 O CYS A 25 -0.606 -4.913 -0.191 1.00 0.00 O ATOM 378 CB CYS A 25 -2.208 -3.410 1.489 1.00 0.00 C ATOM 379 SG CYS A 25 -1.641 -3.166 3.190 1.00 0.00 S ATOM 0 H CYS A 25 -3.019 -2.364 -0.623 1.00 0.00 H new ATOM 0 HA CYS A 25 -0.688 -1.964 1.063 1.00 0.00 H new ATOM 0 HB2 CYS A 25 -3.214 -3.008 1.370 1.00 0.00 H new ATOM 0 HB3 CYS A 25 -2.261 -4.475 1.263 1.00 0.00 H new ATOM 384 N ILE A 26 0.867 -3.306 -0.436 1.00 0.00 N ATOM 385 CA ILE A 26 1.864 -4.236 -1.028 1.00 0.00 C ATOM 386 C ILE A 26 2.770 -4.776 0.087 1.00 0.00 C ATOM 387 O ILE A 26 3.330 -4.028 0.863 1.00 0.00 O ATOM 388 CB ILE A 26 2.677 -3.474 -2.098 1.00 0.00 C ATOM 389 CG1 ILE A 26 2.246 -3.957 -3.486 1.00 0.00 C ATOM 390 CG2 ILE A 26 4.182 -3.710 -1.931 1.00 0.00 C ATOM 391 CD1 ILE A 26 0.760 -3.658 -3.692 1.00 0.00 C ATOM 0 H ILE A 26 1.175 -2.337 -0.353 1.00 0.00 H new ATOM 0 HA ILE A 26 1.372 -5.083 -1.505 1.00 0.00 H new ATOM 0 HB ILE A 26 2.484 -2.408 -1.982 1.00 0.00 H new ATOM 0 HG12 ILE A 26 2.838 -3.461 -4.255 1.00 0.00 H new ATOM 0 HG13 ILE A 26 2.429 -5.027 -3.584 1.00 0.00 H new ATOM 0 HG21 ILE A 26 4.724 -3.159 -2.700 1.00 0.00 H new ATOM 0 HG22 ILE A 26 4.497 -3.364 -0.947 1.00 0.00 H new ATOM 0 HG23 ILE A 26 4.396 -4.774 -2.028 1.00 0.00 H new ATOM 0 HD11 ILE A 26 0.453 -4.002 -4.680 1.00 0.00 H new ATOM 0 HD12 ILE A 26 0.176 -4.175 -2.930 1.00 0.00 H new ATOM 0 HD13 ILE A 26 0.591 -2.584 -3.613 1.00 0.00 H new ATOM 403 N CYS A 27 2.913 -6.070 0.168 1.00 0.00 N ATOM 404 CA CYS A 27 3.776 -6.663 1.228 1.00 0.00 C ATOM 405 C CYS A 27 5.027 -7.267 0.583 1.00 0.00 C ATOM 406 O CYS A 27 5.290 -7.075 -0.586 1.00 0.00 O ATOM 407 CB CYS A 27 2.997 -7.760 1.956 1.00 0.00 C ATOM 408 SG CYS A 27 3.490 -7.806 3.697 1.00 0.00 S ATOM 0 H CYS A 27 2.468 -6.744 -0.456 1.00 0.00 H new ATOM 0 HA CYS A 27 4.070 -5.891 1.939 1.00 0.00 H new ATOM 0 HB2 CYS A 27 1.926 -7.573 1.876 1.00 0.00 H new ATOM 0 HB3 CYS A 27 3.188 -8.726 1.488 1.00 0.00 H new ATOM 413 N SER A 28 5.795 -7.999 1.340 1.00 0.00 N ATOM 414 CA SER A 28 7.027 -8.623 0.775 1.00 0.00 C ATOM 415 C SER A 28 6.716 -10.056 0.351 1.00 0.00 C ATOM 416 O SER A 28 7.479 -10.968 0.597 1.00 0.00 O ATOM 417 CB SER A 28 8.111 -8.647 1.838 1.00 0.00 C ATOM 418 OG SER A 28 9.044 -7.604 1.589 1.00 0.00 O ATOM 0 H SER A 28 5.624 -8.193 2.327 1.00 0.00 H new ATOM 0 HA SER A 28 7.366 -8.047 -0.086 1.00 0.00 H new ATOM 0 HB2 SER A 28 7.668 -8.525 2.826 1.00 0.00 H new ATOM 0 HB3 SER A 28 8.618 -9.612 1.833 1.00 0.00 H new ATOM 0 HG SER A 28 9.742 -7.619 2.276 1.00 0.00 H new ATOM 424 N ILE A 29 5.599 -10.250 -0.281 1.00 0.00 N ATOM 425 CA ILE A 29 5.197 -11.601 -0.733 1.00 0.00 C ATOM 426 C ILE A 29 5.549 -12.638 0.335 1.00 0.00 C ATOM 427 O ILE A 29 5.787 -13.793 0.045 1.00 0.00 O ATOM 428 CB ILE A 29 5.887 -11.907 -2.067 1.00 0.00 C ATOM 429 CG1 ILE A 29 7.274 -12.526 -1.845 1.00 0.00 C ATOM 430 CG2 ILE A 29 6.040 -10.613 -2.868 1.00 0.00 C ATOM 431 CD1 ILE A 29 7.269 -13.977 -2.332 1.00 0.00 C ATOM 0 H ILE A 29 4.934 -9.511 -0.508 1.00 0.00 H new ATOM 0 HA ILE A 29 4.118 -11.641 -0.884 1.00 0.00 H new ATOM 0 HB ILE A 29 5.271 -12.622 -2.613 1.00 0.00 H new ATOM 0 HG12 ILE A 29 8.030 -11.953 -2.383 1.00 0.00 H new ATOM 0 HG13 ILE A 29 7.537 -12.487 -0.788 1.00 0.00 H new ATOM 0 HG21 ILE A 29 6.531 -10.829 -3.817 1.00 0.00 H new ATOM 0 HG22 ILE A 29 5.056 -10.184 -3.057 1.00 0.00 H new ATOM 0 HG23 ILE A 29 6.643 -9.903 -2.301 1.00 0.00 H new ATOM 0 HD11 ILE A 29 8.254 -14.417 -2.175 1.00 0.00 H new ATOM 0 HD12 ILE A 29 6.524 -14.545 -1.775 1.00 0.00 H new ATOM 0 HD13 ILE A 29 7.025 -14.003 -3.394 1.00 0.00 H new ATOM 443 N MET A 30 5.573 -12.230 1.574 1.00 0.00 N ATOM 444 CA MET A 30 5.895 -13.180 2.672 1.00 0.00 C ATOM 445 C MET A 30 4.855 -13.032 3.786 1.00 0.00 C ATOM 446 O MET A 30 4.920 -13.700 4.800 1.00 0.00 O ATOM 447 CB MET A 30 7.286 -12.869 3.230 1.00 0.00 C ATOM 448 CG MET A 30 7.931 -14.159 3.737 1.00 0.00 C ATOM 449 SD MET A 30 7.765 -14.249 5.539 1.00 0.00 S ATOM 450 CE MET A 30 9.500 -13.934 5.945 1.00 0.00 C ATOM 0 H MET A 30 5.382 -11.274 1.873 1.00 0.00 H new ATOM 0 HA MET A 30 5.881 -14.200 2.288 1.00 0.00 H new ATOM 0 HB2 MET A 30 7.908 -12.419 2.456 1.00 0.00 H new ATOM 0 HB3 MET A 30 7.211 -12.144 4.041 1.00 0.00 H new ATOM 0 HG2 MET A 30 7.455 -15.023 3.274 1.00 0.00 H new ATOM 0 HG3 MET A 30 8.984 -14.187 3.456 1.00 0.00 H new ATOM 0 HE1 MET A 30 9.628 -13.945 7.027 1.00 0.00 H new ATOM 0 HE2 MET A 30 10.125 -14.707 5.498 1.00 0.00 H new ATOM 0 HE3 MET A 30 9.794 -12.960 5.555 1.00 0.00 H new ATOM 460 N GLY A 31 3.897 -12.160 3.610 1.00 0.00 N ATOM 461 CA GLY A 31 2.861 -11.974 4.662 1.00 0.00 C ATOM 462 C GLY A 31 3.432 -11.122 5.796 1.00 0.00 C ATOM 463 O GLY A 31 2.877 -11.055 6.875 1.00 0.00 O ATOM 0 H GLY A 31 3.789 -11.571 2.784 1.00 0.00 H new ATOM 0 HA2 GLY A 31 1.980 -11.491 4.238 1.00 0.00 H new ATOM 0 HA3 GLY A 31 2.540 -12.942 5.046 1.00 0.00 H new ATOM 467 N THR A 32 4.539 -10.469 5.564 1.00 0.00 N ATOM 468 CA THR A 32 5.140 -9.625 6.634 1.00 0.00 C ATOM 469 C THR A 32 5.600 -8.293 6.044 1.00 0.00 C ATOM 470 O THR A 32 5.927 -8.194 4.878 1.00 0.00 O ATOM 471 CB THR A 32 6.341 -10.349 7.243 1.00 0.00 C ATOM 472 OG1 THR A 32 6.554 -11.576 6.557 1.00 0.00 O ATOM 473 CG2 THR A 32 6.075 -10.627 8.722 1.00 0.00 C ATOM 0 H THR A 32 5.051 -10.484 4.682 1.00 0.00 H new ATOM 0 HA THR A 32 4.393 -9.441 7.406 1.00 0.00 H new ATOM 0 HB THR A 32 7.228 -9.723 7.148 1.00 0.00 H new ATOM 0 HG1 THR A 32 7.385 -11.988 6.874 1.00 0.00 H new ATOM 0 HG21 THR A 32 6.932 -11.143 9.155 1.00 0.00 H new ATOM 0 HG22 THR A 32 5.916 -9.685 9.246 1.00 0.00 H new ATOM 0 HG23 THR A 32 5.187 -11.252 8.821 1.00 0.00 H new ATOM 481 N ASN A 33 5.636 -7.269 6.850 1.00 0.00 N ATOM 482 CA ASN A 33 6.083 -5.936 6.356 1.00 0.00 C ATOM 483 C ASN A 33 5.129 -5.429 5.270 1.00 0.00 C ATOM 484 O ASN A 33 5.553 -4.959 4.233 1.00 0.00 O ATOM 485 CB ASN A 33 7.495 -6.058 5.780 1.00 0.00 C ATOM 486 CG ASN A 33 8.394 -6.771 6.791 1.00 0.00 C ATOM 487 OD1 ASN A 33 8.416 -7.985 6.851 1.00 0.00 O ATOM 488 ND2 ASN A 33 9.140 -6.064 7.594 1.00 0.00 N ATOM 0 H ASN A 33 5.374 -7.298 7.835 1.00 0.00 H new ATOM 0 HA ASN A 33 6.083 -5.229 7.185 1.00 0.00 H new ATOM 0 HB2 ASN A 33 7.471 -6.613 4.842 1.00 0.00 H new ATOM 0 HB3 ASN A 33 7.895 -5.069 5.555 1.00 0.00 H new ATOM 0 HD21 ASN A 33 9.742 -6.530 8.273 1.00 0.00 H new ATOM 0 HD22 ASN A 33 9.121 -5.045 7.543 1.00 0.00 H new ATOM 495 N CYS A 34 3.847 -5.508 5.501 1.00 0.00 N ATOM 496 CA CYS A 34 2.877 -5.016 4.480 1.00 0.00 C ATOM 497 C CYS A 34 2.705 -3.505 4.642 1.00 0.00 C ATOM 498 O CYS A 34 2.783 -2.982 5.735 1.00 0.00 O ATOM 499 CB CYS A 34 1.529 -5.709 4.677 1.00 0.00 C ATOM 500 SG CYS A 34 1.768 -7.505 4.712 1.00 0.00 S ATOM 0 H CYS A 34 3.430 -5.891 6.349 1.00 0.00 H new ATOM 0 HA CYS A 34 3.251 -5.239 3.481 1.00 0.00 H new ATOM 0 HB2 CYS A 34 1.070 -5.375 5.607 1.00 0.00 H new ATOM 0 HB3 CYS A 34 0.848 -5.438 3.870 1.00 0.00 H new ATOM 505 N GLU A 35 2.478 -2.795 3.570 1.00 0.00 N ATOM 506 CA GLU A 35 2.314 -1.326 3.689 1.00 0.00 C ATOM 507 C GLU A 35 1.458 -0.782 2.543 1.00 0.00 C ATOM 508 O GLU A 35 1.507 -1.263 1.429 1.00 0.00 O ATOM 509 CB GLU A 35 3.692 -0.658 3.660 1.00 0.00 C ATOM 510 CG GLU A 35 4.677 -1.482 4.491 1.00 0.00 C ATOM 511 CD GLU A 35 6.064 -0.838 4.425 1.00 0.00 C ATOM 512 OE1 GLU A 35 6.131 0.353 4.169 1.00 0.00 O ATOM 513 OE2 GLU A 35 7.034 -1.547 4.633 1.00 0.00 O ATOM 0 H GLU A 35 2.400 -3.170 2.624 1.00 0.00 H new ATOM 0 HA GLU A 35 1.813 -1.105 4.631 1.00 0.00 H new ATOM 0 HB2 GLU A 35 4.046 -0.576 2.633 1.00 0.00 H new ATOM 0 HB3 GLU A 35 3.625 0.355 4.056 1.00 0.00 H new ATOM 0 HG2 GLU A 35 4.339 -1.537 5.526 1.00 0.00 H new ATOM 0 HG3 GLU A 35 4.721 -2.504 4.115 1.00 0.00 H new ATOM 520 N CYS A 36 0.684 0.238 2.816 1.00 0.00 N ATOM 521 CA CYS A 36 -0.169 0.844 1.754 1.00 0.00 C ATOM 522 C CYS A 36 0.651 1.912 1.031 1.00 0.00 C ATOM 523 O CYS A 36 0.916 2.967 1.575 1.00 0.00 O ATOM 524 CB CYS A 36 -1.398 1.507 2.389 1.00 0.00 C ATOM 525 SG CYS A 36 -2.722 0.290 2.605 1.00 0.00 S ATOM 0 H CYS A 36 0.607 0.677 3.733 1.00 0.00 H new ATOM 0 HA CYS A 36 -0.497 0.072 1.058 1.00 0.00 H new ATOM 0 HB2 CYS A 36 -1.130 1.939 3.353 1.00 0.00 H new ATOM 0 HB3 CYS A 36 -1.745 2.325 1.759 1.00 0.00 H new ATOM 530 N LYS A 37 1.067 1.647 -0.177 1.00 0.00 N ATOM 531 CA LYS A 37 1.882 2.647 -0.922 1.00 0.00 C ATOM 532 C LYS A 37 1.003 3.380 -1.941 1.00 0.00 C ATOM 533 O LYS A 37 -0.057 2.910 -2.293 1.00 0.00 O ATOM 534 CB LYS A 37 3.011 1.921 -1.650 1.00 0.00 C ATOM 535 CG LYS A 37 4.129 1.590 -0.659 1.00 0.00 C ATOM 536 CD LYS A 37 4.346 0.076 -0.626 1.00 0.00 C ATOM 537 CE LYS A 37 5.546 -0.290 -1.502 1.00 0.00 C ATOM 538 NZ LYS A 37 6.708 -0.635 -0.634 1.00 0.00 N ATOM 0 H LYS A 37 0.877 0.780 -0.680 1.00 0.00 H new ATOM 0 HA LYS A 37 2.297 3.374 -0.224 1.00 0.00 H new ATOM 0 HB2 LYS A 37 2.634 1.006 -2.107 1.00 0.00 H new ATOM 0 HB3 LYS A 37 3.398 2.544 -2.456 1.00 0.00 H new ATOM 0 HG2 LYS A 37 5.050 2.094 -0.951 1.00 0.00 H new ATOM 0 HG3 LYS A 37 3.868 1.953 0.335 1.00 0.00 H new ATOM 0 HD2 LYS A 37 4.517 -0.255 0.398 1.00 0.00 H new ATOM 0 HD3 LYS A 37 3.453 -0.437 -0.982 1.00 0.00 H new ATOM 0 HE2 LYS A 37 5.296 -1.133 -2.146 1.00 0.00 H new ATOM 0 HE3 LYS A 37 5.801 0.545 -2.155 1.00 0.00 H new ATOM 0 HZ1 LYS A 37 7.524 -0.884 -1.229 1.00 0.00 H new ATOM 0 HZ2 LYS A 37 6.951 0.182 -0.038 1.00 0.00 H new ATOM 0 HZ3 LYS A 37 6.461 -1.444 -0.029 1.00 0.00 H new ATOM 552 N PRO A 38 1.475 4.515 -2.389 1.00 0.00 N ATOM 553 CA PRO A 38 0.753 5.341 -3.369 1.00 0.00 C ATOM 554 C PRO A 38 0.882 4.742 -4.771 1.00 0.00 C ATOM 555 O PRO A 38 1.790 5.063 -5.513 1.00 0.00 O ATOM 556 CB PRO A 38 1.456 6.699 -3.287 1.00 0.00 C ATOM 557 CG PRO A 38 2.860 6.424 -2.705 1.00 0.00 C ATOM 558 CD PRO A 38 2.768 5.078 -1.961 1.00 0.00 C ATOM 0 HA PRO A 38 -0.316 5.409 -3.166 1.00 0.00 H new ATOM 0 HB2 PRO A 38 1.527 7.161 -4.272 1.00 0.00 H new ATOM 0 HB3 PRO A 38 0.899 7.388 -2.651 1.00 0.00 H new ATOM 0 HG2 PRO A 38 3.607 6.379 -3.498 1.00 0.00 H new ATOM 0 HG3 PRO A 38 3.162 7.222 -2.027 1.00 0.00 H new ATOM 0 HD2 PRO A 38 3.596 4.420 -2.225 1.00 0.00 H new ATOM 0 HD3 PRO A 38 2.804 5.217 -0.880 1.00 0.00 H new