USER MOD reduce.3.24.130724 H: found=0, std=0, add=242, rem=0, adj=5 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 USER MOD Single : A 28 SER OG : rot 180:sc= 0 USER MOD Single : A 30 MET CE :methyl 156:sc= -0.773 (180deg=-2.52!) USER MOD Single : A 32 THR OG1 : rot 180:sc= 0 USER MOD Single : A 33 ASN : amide:sc= 0 X(o=0,f=-0.004) USER MOD Single : A 37 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 69 N CYS A 4 -10.563 3.231 6.460 1.00 0.00 N ATOM 70 CA CYS A 4 -9.382 2.890 5.609 1.00 0.00 C ATOM 71 C CYS A 4 -8.102 3.476 6.213 1.00 0.00 C ATOM 72 O CYS A 4 -8.069 3.876 7.360 1.00 0.00 O ATOM 73 CB CYS A 4 -9.590 3.411 4.180 1.00 0.00 C ATOM 74 SG CYS A 4 -10.248 5.097 4.192 1.00 0.00 S ATOM 0 HA CYS A 4 -9.279 1.805 5.572 1.00 0.00 H new ATOM 0 HB2 CYS A 4 -8.643 3.390 3.640 1.00 0.00 H new ATOM 0 HB3 CYS A 4 -10.276 2.753 3.646 1.00 0.00 H new ATOM 79 N ILE A 5 -7.037 3.503 5.461 1.00 0.00 N ATOM 80 CA ILE A 5 -5.753 4.040 6.002 1.00 0.00 C ATOM 81 C ILE A 5 -5.323 5.276 5.209 1.00 0.00 C ATOM 82 O ILE A 5 -4.801 5.175 4.117 1.00 0.00 O ATOM 83 CB ILE A 5 -4.672 2.969 5.891 1.00 0.00 C ATOM 84 CG1 ILE A 5 -4.985 1.830 6.862 1.00 0.00 C ATOM 85 CG2 ILE A 5 -3.312 3.574 6.238 1.00 0.00 C ATOM 86 CD1 ILE A 5 -3.928 0.737 6.717 1.00 0.00 C ATOM 0 H ILE A 5 -6.998 3.177 4.495 1.00 0.00 H new ATOM 0 HA ILE A 5 -5.895 4.318 7.046 1.00 0.00 H new ATOM 0 HB ILE A 5 -4.646 2.584 4.872 1.00 0.00 H new ATOM 0 HG12 ILE A 5 -5.000 2.204 7.886 1.00 0.00 H new ATOM 0 HG13 ILE A 5 -5.975 1.424 6.656 1.00 0.00 H new ATOM 0 HG21 ILE A 5 -2.542 2.807 6.158 1.00 0.00 H new ATOM 0 HG22 ILE A 5 -3.088 4.387 5.547 1.00 0.00 H new ATOM 0 HG23 ILE A 5 -3.335 3.960 7.257 1.00 0.00 H new ATOM 0 HD11 ILE A 5 -4.149 -0.076 7.408 1.00 0.00 H new ATOM 0 HD12 ILE A 5 -3.935 0.357 5.695 1.00 0.00 H new ATOM 0 HD13 ILE A 5 -2.945 1.149 6.944 1.00 0.00 H new ATOM 98 N ALA A 6 -5.531 6.443 5.754 1.00 0.00 N ATOM 99 CA ALA A 6 -5.131 7.680 5.037 1.00 0.00 C ATOM 100 C ALA A 6 -3.659 7.991 5.322 1.00 0.00 C ATOM 101 O ALA A 6 -3.133 9.000 4.894 1.00 0.00 O ATOM 102 CB ALA A 6 -6.001 8.847 5.509 1.00 0.00 C ATOM 0 H ALA A 6 -5.962 6.590 6.667 1.00 0.00 H new ATOM 0 HA ALA A 6 -5.266 7.535 3.965 1.00 0.00 H new ATOM 0 HB1 ALA A 6 -5.708 9.755 4.983 1.00 0.00 H new ATOM 0 HB2 ALA A 6 -7.048 8.628 5.299 1.00 0.00 H new ATOM 0 HB3 ALA A 6 -5.868 8.990 6.581 1.00 0.00 H new ATOM 108 N LYS A 7 -2.992 7.135 6.044 1.00 0.00 N ATOM 109 CA LYS A 7 -1.557 7.381 6.362 1.00 0.00 C ATOM 110 C LYS A 7 -0.668 6.752 5.286 1.00 0.00 C ATOM 111 O LYS A 7 -0.655 5.550 5.106 1.00 0.00 O ATOM 112 CB LYS A 7 -1.220 6.758 7.718 1.00 0.00 C ATOM 113 CG LYS A 7 -1.268 7.836 8.803 1.00 0.00 C ATOM 114 CD LYS A 7 -0.635 7.299 10.088 1.00 0.00 C ATOM 115 CE LYS A 7 -0.183 8.469 10.964 1.00 0.00 C ATOM 116 NZ LYS A 7 0.082 7.982 12.346 1.00 0.00 N ATOM 0 H LYS A 7 -3.379 6.273 6.429 1.00 0.00 H new ATOM 0 HA LYS A 7 -1.380 8.456 6.395 1.00 0.00 H new ATOM 0 HB2 LYS A 7 -1.928 5.962 7.950 1.00 0.00 H new ATOM 0 HB3 LYS A 7 -0.229 6.304 7.685 1.00 0.00 H new ATOM 0 HG2 LYS A 7 -0.736 8.727 8.469 1.00 0.00 H new ATOM 0 HG3 LYS A 7 -2.300 8.132 8.990 1.00 0.00 H new ATOM 0 HD2 LYS A 7 -1.353 6.682 10.629 1.00 0.00 H new ATOM 0 HD3 LYS A 7 0.216 6.661 9.848 1.00 0.00 H new ATOM 0 HE2 LYS A 7 0.717 8.922 10.548 1.00 0.00 H new ATOM 0 HE3 LYS A 7 -0.951 9.242 10.981 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 0.389 8.777 12.941 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 -0.787 7.569 12.741 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 0.829 7.259 12.322 1.00 0.00 H new ATOM 130 N ASP A 8 0.093 7.548 4.583 1.00 0.00 N ATOM 131 CA ASP A 8 0.990 6.987 3.543 1.00 0.00 C ATOM 132 C ASP A 8 1.882 5.938 4.199 1.00 0.00 C ATOM 133 O ASP A 8 2.207 6.033 5.365 1.00 0.00 O ATOM 134 CB ASP A 8 1.853 8.103 2.950 1.00 0.00 C ATOM 135 CG ASP A 8 2.852 8.592 4.002 1.00 0.00 C ATOM 136 OD1 ASP A 8 2.501 9.486 4.754 1.00 0.00 O ATOM 137 OD2 ASP A 8 3.950 8.062 4.039 1.00 0.00 O ATOM 0 H ASP A 8 0.129 8.562 4.687 1.00 0.00 H new ATOM 0 HA ASP A 8 0.404 6.535 2.742 1.00 0.00 H new ATOM 0 HB2 ASP A 8 2.384 7.738 2.071 1.00 0.00 H new ATOM 0 HB3 ASP A 8 1.222 8.929 2.621 1.00 0.00 H new ATOM 142 N TYR A 9 2.268 4.933 3.474 1.00 0.00 N ATOM 143 CA TYR A 9 3.122 3.881 4.081 1.00 0.00 C ATOM 144 C TYR A 9 2.422 3.393 5.346 1.00 0.00 C ATOM 145 O TYR A 9 3.027 3.230 6.387 1.00 0.00 O ATOM 146 CB TYR A 9 4.479 4.482 4.445 1.00 0.00 C ATOM 147 CG TYR A 9 5.419 4.366 3.270 1.00 0.00 C ATOM 148 CD1 TYR A 9 5.386 5.327 2.254 1.00 0.00 C ATOM 149 CD2 TYR A 9 6.326 3.301 3.197 1.00 0.00 C ATOM 150 CE1 TYR A 9 6.258 5.225 1.165 1.00 0.00 C ATOM 151 CE2 TYR A 9 7.199 3.199 2.108 1.00 0.00 C ATOM 152 CZ TYR A 9 7.165 4.161 1.091 1.00 0.00 C ATOM 153 OH TYR A 9 8.025 4.061 0.017 1.00 0.00 O ATOM 0 H TYR A 9 2.031 4.793 2.492 1.00 0.00 H new ATOM 0 HA TYR A 9 3.276 3.056 3.386 1.00 0.00 H new ATOM 0 HB2 TYR A 9 4.360 5.528 4.726 1.00 0.00 H new ATOM 0 HB3 TYR A 9 4.896 3.965 5.309 1.00 0.00 H new ATOM 0 HD1 TYR A 9 4.687 6.148 2.310 1.00 0.00 H new ATOM 0 HD2 TYR A 9 6.352 2.559 3.981 1.00 0.00 H new ATOM 0 HE1 TYR A 9 6.232 5.967 0.381 1.00 0.00 H new ATOM 0 HE2 TYR A 9 7.899 2.378 2.052 1.00 0.00 H new ATOM 0 HH TYR A 9 8.588 3.266 0.122 1.00 0.00 H new ATOM 163 N GLY A 10 1.137 3.186 5.263 1.00 0.00 N ATOM 164 CA GLY A 10 0.367 2.738 6.461 1.00 0.00 C ATOM 165 C GLY A 10 0.463 1.222 6.626 1.00 0.00 C ATOM 166 O GLY A 10 -0.177 0.469 5.920 1.00 0.00 O ATOM 0 H GLY A 10 0.584 3.308 4.415 1.00 0.00 H new ATOM 0 HA2 GLY A 10 0.753 3.231 7.353 1.00 0.00 H new ATOM 0 HA3 GLY A 10 -0.677 3.033 6.360 1.00 0.00 H new ATOM 170 N ARG A 11 1.242 0.769 7.568 1.00 0.00 N ATOM 171 CA ARG A 11 1.363 -0.698 7.788 1.00 0.00 C ATOM 172 C ARG A 11 -0.034 -1.317 7.768 1.00 0.00 C ATOM 173 O ARG A 11 -0.894 -0.950 8.543 1.00 0.00 O ATOM 174 CB ARG A 11 2.018 -0.964 9.144 1.00 0.00 C ATOM 175 CG ARG A 11 1.444 0.005 10.177 1.00 0.00 C ATOM 176 CD ARG A 11 1.731 -0.518 11.587 1.00 0.00 C ATOM 177 NE ARG A 11 1.160 -1.887 11.735 1.00 0.00 N ATOM 178 CZ ARG A 11 1.905 -2.861 12.183 1.00 0.00 C ATOM 179 NH1 ARG A 11 2.800 -2.629 13.104 1.00 0.00 N ATOM 180 NH2 ARG A 11 1.752 -4.068 11.711 1.00 0.00 N ATOM 0 H ARG A 11 1.799 1.350 8.194 1.00 0.00 H new ATOM 0 HA ARG A 11 1.977 -1.138 7.002 1.00 0.00 H new ATOM 0 HB2 ARG A 11 1.837 -1.993 9.453 1.00 0.00 H new ATOM 0 HB3 ARG A 11 3.098 -0.838 9.071 1.00 0.00 H new ATOM 0 HG2 ARG A 11 1.885 0.993 10.048 1.00 0.00 H new ATOM 0 HG3 ARG A 11 0.369 0.114 10.030 1.00 0.00 H new ATOM 0 HD2 ARG A 11 2.806 -0.539 11.767 1.00 0.00 H new ATOM 0 HD3 ARG A 11 1.297 0.151 12.330 1.00 0.00 H new ATOM 0 HE ARG A 11 0.187 -2.063 11.486 1.00 0.00 H new ATOM 0 HH11 ARG A 11 2.918 -1.686 13.474 1.00 0.00 H new ATOM 0 HH12 ARG A 11 3.382 -3.391 13.453 1.00 0.00 H new ATOM 0 HH21 ARG A 11 1.051 -4.250 10.993 1.00 0.00 H new ATOM 0 HH22 ARG A 11 2.334 -4.830 12.060 1.00 0.00 H new ATOM 194 N CYS A 12 -0.273 -2.246 6.886 1.00 0.00 N ATOM 195 CA CYS A 12 -1.623 -2.873 6.819 1.00 0.00 C ATOM 196 C CYS A 12 -1.496 -4.345 6.424 1.00 0.00 C ATOM 197 O CYS A 12 -0.413 -4.888 6.342 1.00 0.00 O ATOM 198 CB CYS A 12 -2.464 -2.146 5.772 1.00 0.00 C ATOM 199 SG CYS A 12 -1.448 -1.811 4.312 1.00 0.00 S ATOM 0 H CYS A 12 0.405 -2.598 6.210 1.00 0.00 H new ATOM 0 HA CYS A 12 -2.100 -2.802 7.797 1.00 0.00 H new ATOM 0 HB2 CYS A 12 -3.327 -2.753 5.497 1.00 0.00 H new ATOM 0 HB3 CYS A 12 -2.849 -1.213 6.183 1.00 0.00 H new ATOM 204 N LYS A 13 -2.604 -4.987 6.173 1.00 0.00 N ATOM 205 CA LYS A 13 -2.570 -6.418 5.774 1.00 0.00 C ATOM 206 C LYS A 13 -3.702 -6.684 4.779 1.00 0.00 C ATOM 207 O LYS A 13 -4.708 -6.002 4.775 1.00 0.00 O ATOM 208 CB LYS A 13 -2.753 -7.301 7.008 1.00 0.00 C ATOM 209 CG LYS A 13 -3.752 -6.648 7.959 1.00 0.00 C ATOM 210 CD LYS A 13 -3.677 -7.328 9.328 1.00 0.00 C ATOM 211 CE LYS A 13 -4.244 -6.390 10.394 1.00 0.00 C ATOM 212 NZ LYS A 13 -3.235 -6.195 11.473 1.00 0.00 N ATOM 0 H LYS A 13 -3.536 -4.577 6.228 1.00 0.00 H new ATOM 0 HA LYS A 13 -1.610 -6.648 5.311 1.00 0.00 H new ATOM 0 HB2 LYS A 13 -3.108 -8.288 6.712 1.00 0.00 H new ATOM 0 HB3 LYS A 13 -1.797 -7.444 7.511 1.00 0.00 H new ATOM 0 HG2 LYS A 13 -3.534 -5.585 8.057 1.00 0.00 H new ATOM 0 HG3 LYS A 13 -4.761 -6.731 7.555 1.00 0.00 H new ATOM 0 HD2 LYS A 13 -4.239 -8.262 9.314 1.00 0.00 H new ATOM 0 HD3 LYS A 13 -2.644 -7.582 9.564 1.00 0.00 H new ATOM 0 HE2 LYS A 13 -4.505 -5.430 9.948 1.00 0.00 H new ATOM 0 HE3 LYS A 13 -5.161 -6.807 10.810 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 -3.621 -5.557 12.198 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 -3.007 -7.113 11.905 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 -2.371 -5.779 11.070 1.00 0.00 H new ATOM 226 N TRP A 14 -3.547 -7.665 3.933 1.00 0.00 N ATOM 227 CA TRP A 14 -4.618 -7.963 2.939 1.00 0.00 C ATOM 228 C TRP A 14 -5.898 -8.350 3.670 1.00 0.00 C ATOM 229 O TRP A 14 -6.971 -8.388 3.102 1.00 0.00 O ATOM 230 CB TRP A 14 -4.174 -9.116 2.042 1.00 0.00 C ATOM 231 CG TRP A 14 -2.802 -8.839 1.520 1.00 0.00 C ATOM 232 CD1 TRP A 14 -2.105 -7.693 1.707 1.00 0.00 C ATOM 233 CD2 TRP A 14 -1.946 -9.702 0.725 1.00 0.00 C ATOM 234 NE1 TRP A 14 -0.890 -7.805 1.080 1.00 0.00 N ATOM 235 CE2 TRP A 14 -0.743 -9.017 0.465 1.00 0.00 C ATOM 236 CE3 TRP A 14 -2.093 -10.998 0.213 1.00 0.00 C ATOM 237 CZ2 TRP A 14 0.279 -9.579 -0.274 1.00 0.00 C ATOM 238 CZ3 TRP A 14 -1.060 -11.583 -0.542 1.00 0.00 C ATOM 239 CH2 TRP A 14 0.128 -10.872 -0.786 1.00 0.00 C ATOM 0 H TRP A 14 -2.728 -8.272 3.886 1.00 0.00 H new ATOM 0 HA TRP A 14 -4.803 -7.079 2.329 1.00 0.00 H new ATOM 0 HB2 TRP A 14 -4.180 -10.051 2.603 1.00 0.00 H new ATOM 0 HB3 TRP A 14 -4.872 -9.237 1.214 1.00 0.00 H new ATOM 0 HD1 TRP A 14 -2.450 -6.831 2.260 1.00 0.00 H new ATOM 0 HE1 TRP A 14 -0.181 -7.072 1.073 1.00 0.00 H new ATOM 0 HE3 TRP A 14 -3.003 -11.550 0.399 1.00 0.00 H new ATOM 0 HZ2 TRP A 14 1.188 -9.025 -0.455 1.00 0.00 H new ATOM 0 HZ3 TRP A 14 -1.180 -12.582 -0.935 1.00 0.00 H new ATOM 0 HH2 TRP A 14 0.920 -11.322 -1.366 1.00 0.00 H new ATOM 250 N GLY A 15 -5.784 -8.636 4.928 1.00 0.00 N ATOM 251 CA GLY A 15 -6.983 -9.024 5.724 1.00 0.00 C ATOM 252 C GLY A 15 -7.161 -8.056 6.897 1.00 0.00 C ATOM 253 O GLY A 15 -7.566 -8.444 7.975 1.00 0.00 O ATOM 0 H GLY A 15 -4.907 -8.619 5.449 1.00 0.00 H new ATOM 0 HA2 GLY A 15 -7.871 -9.011 5.092 1.00 0.00 H new ATOM 0 HA3 GLY A 15 -6.871 -10.043 6.095 1.00 0.00 H new ATOM 257 N GLY A 16 -6.861 -6.800 6.699 1.00 0.00 N ATOM 258 CA GLY A 16 -7.017 -5.813 7.806 1.00 0.00 C ATOM 259 C GLY A 16 -7.541 -4.490 7.244 1.00 0.00 C ATOM 260 O GLY A 16 -8.590 -4.436 6.634 1.00 0.00 O ATOM 0 H GLY A 16 -6.515 -6.416 5.820 1.00 0.00 H new ATOM 0 HA2 GLY A 16 -7.706 -6.199 8.557 1.00 0.00 H new ATOM 0 HA3 GLY A 16 -6.060 -5.655 8.303 1.00 0.00 H new ATOM 264 N THR A 17 -6.818 -3.421 7.446 1.00 0.00 N ATOM 265 CA THR A 17 -7.271 -2.099 6.926 1.00 0.00 C ATOM 266 C THR A 17 -6.723 -1.892 5.508 1.00 0.00 C ATOM 267 O THR A 17 -5.558 -2.133 5.261 1.00 0.00 O ATOM 268 CB THR A 17 -6.749 -0.995 7.839 1.00 0.00 C ATOM 269 OG1 THR A 17 -6.636 -1.492 9.165 1.00 0.00 O ATOM 270 CG2 THR A 17 -7.711 0.193 7.816 1.00 0.00 C ATOM 0 H THR A 17 -5.931 -3.407 7.950 1.00 0.00 H new ATOM 0 HA THR A 17 -8.360 -2.069 6.901 1.00 0.00 H new ATOM 0 HB THR A 17 -5.770 -0.669 7.488 1.00 0.00 H new ATOM 0 HG1 THR A 17 -6.299 -0.784 9.752 1.00 0.00 H new ATOM 0 HG21 THR A 17 -7.334 0.979 8.470 1.00 0.00 H new ATOM 0 HG22 THR A 17 -7.793 0.575 6.799 1.00 0.00 H new ATOM 0 HG23 THR A 17 -8.693 -0.127 8.163 1.00 0.00 H new ATOM 278 N PRO A 18 -7.578 -1.453 4.615 1.00 0.00 N ATOM 279 CA PRO A 18 -7.201 -1.210 3.211 1.00 0.00 C ATOM 280 C PRO A 18 -6.436 0.127 3.086 1.00 0.00 C ATOM 281 O PRO A 18 -5.388 0.293 3.674 1.00 0.00 O ATOM 282 CB PRO A 18 -8.555 -1.191 2.485 1.00 0.00 C ATOM 283 CG PRO A 18 -9.618 -0.835 3.551 1.00 0.00 C ATOM 284 CD PRO A 18 -8.997 -1.167 4.919 1.00 0.00 C ATOM 0 HA PRO A 18 -6.527 -1.958 2.792 1.00 0.00 H new ATOM 0 HB2 PRO A 18 -8.553 -0.458 1.679 1.00 0.00 H new ATOM 0 HB3 PRO A 18 -8.767 -2.160 2.034 1.00 0.00 H new ATOM 0 HG2 PRO A 18 -9.887 0.220 3.493 1.00 0.00 H new ATOM 0 HG3 PRO A 18 -10.533 -1.406 3.392 1.00 0.00 H new ATOM 0 HD2 PRO A 18 -9.095 -0.333 5.614 1.00 0.00 H new ATOM 0 HD3 PRO A 18 -9.486 -2.025 5.380 1.00 0.00 H new ATOM 292 N CYS A 19 -6.949 1.077 2.340 1.00 0.00 N ATOM 293 CA CYS A 19 -6.262 2.385 2.187 1.00 0.00 C ATOM 294 C CYS A 19 -7.321 3.424 1.810 1.00 0.00 C ATOM 295 O CYS A 19 -8.283 3.126 1.130 1.00 0.00 O ATOM 296 CB CYS A 19 -5.205 2.299 1.077 1.00 0.00 C ATOM 297 SG CYS A 19 -3.914 1.113 1.544 1.00 0.00 S ATOM 0 H CYS A 19 -7.826 0.994 1.827 1.00 0.00 H new ATOM 0 HA CYS A 19 -5.763 2.661 3.116 1.00 0.00 H new ATOM 0 HB2 CYS A 19 -5.672 1.992 0.141 1.00 0.00 H new ATOM 0 HB3 CYS A 19 -4.764 3.281 0.906 1.00 0.00 H new ATOM 302 N CYS A 20 -7.162 4.631 2.258 1.00 0.00 N ATOM 303 CA CYS A 20 -8.159 5.690 1.949 1.00 0.00 C ATOM 304 C CYS A 20 -7.842 6.295 0.598 1.00 0.00 C ATOM 305 O CYS A 20 -8.516 6.063 -0.386 1.00 0.00 O ATOM 306 CB CYS A 20 -8.055 6.809 2.983 1.00 0.00 C ATOM 307 SG CYS A 20 -8.635 6.238 4.601 1.00 0.00 S ATOM 0 H CYS A 20 -6.376 4.935 2.832 1.00 0.00 H new ATOM 0 HA CYS A 20 -9.155 5.248 1.957 1.00 0.00 H new ATOM 0 HB2 CYS A 20 -7.021 7.146 3.059 1.00 0.00 H new ATOM 0 HB3 CYS A 20 -8.646 7.666 2.660 1.00 0.00 H new ATOM 312 N ARG A 21 -6.825 7.102 0.575 1.00 0.00 N ATOM 313 CA ARG A 21 -6.422 7.791 -0.670 1.00 0.00 C ATOM 314 C ARG A 21 -6.643 6.892 -1.891 1.00 0.00 C ATOM 315 O ARG A 21 -6.887 7.367 -2.983 1.00 0.00 O ATOM 316 CB ARG A 21 -4.945 8.183 -0.584 1.00 0.00 C ATOM 317 CG ARG A 21 -4.825 9.602 -0.022 1.00 0.00 C ATOM 318 CD ARG A 21 -4.359 10.553 -1.127 1.00 0.00 C ATOM 319 NE ARG A 21 -2.873 10.655 -1.103 1.00 0.00 N ATOM 320 CZ ARG A 21 -2.278 11.670 -1.668 1.00 0.00 C ATOM 321 NH1 ARG A 21 -2.837 12.272 -2.682 1.00 0.00 N ATOM 322 NH2 ARG A 21 -1.125 12.085 -1.219 1.00 0.00 N ATOM 0 H ARG A 21 -6.245 7.316 1.386 1.00 0.00 H new ATOM 0 HA ARG A 21 -7.037 8.684 -0.783 1.00 0.00 H new ATOM 0 HB2 ARG A 21 -4.408 7.481 0.054 1.00 0.00 H new ATOM 0 HB3 ARG A 21 -4.486 8.131 -1.571 1.00 0.00 H new ATOM 0 HG2 ARG A 21 -5.786 9.930 0.373 1.00 0.00 H new ATOM 0 HG3 ARG A 21 -4.118 9.617 0.807 1.00 0.00 H new ATOM 0 HD2 ARG A 21 -4.693 10.189 -2.099 1.00 0.00 H new ATOM 0 HD3 ARG A 21 -4.804 11.538 -0.985 1.00 0.00 H new ATOM 0 HE ARG A 21 -2.320 9.931 -0.645 1.00 0.00 H new ATOM 0 HH11 ARG A 21 -3.739 11.949 -3.033 1.00 0.00 H new ATOM 0 HH12 ARG A 21 -2.372 13.065 -3.124 1.00 0.00 H new ATOM 0 HH21 ARG A 21 -0.688 11.616 -0.426 1.00 0.00 H new ATOM 0 HH22 ARG A 21 -0.661 12.878 -1.661 1.00 0.00 H new ATOM 336 N GLY A 22 -6.555 5.602 -1.723 1.00 0.00 N ATOM 337 CA GLY A 22 -6.754 4.684 -2.880 1.00 0.00 C ATOM 338 C GLY A 22 -5.438 3.966 -3.169 1.00 0.00 C ATOM 339 O GLY A 22 -5.133 3.623 -4.294 1.00 0.00 O ATOM 0 H GLY A 22 -6.354 5.143 -0.834 1.00 0.00 H new ATOM 0 HA2 GLY A 22 -7.538 3.960 -2.657 1.00 0.00 H new ATOM 0 HA3 GLY A 22 -7.078 5.246 -3.756 1.00 0.00 H new ATOM 343 N ARG A 23 -4.653 3.748 -2.153 1.00 0.00 N ATOM 344 CA ARG A 23 -3.347 3.064 -2.341 1.00 0.00 C ATOM 345 C ARG A 23 -3.550 1.545 -2.283 1.00 0.00 C ATOM 346 O ARG A 23 -4.649 1.054 -2.446 1.00 0.00 O ATOM 347 CB ARG A 23 -2.401 3.510 -1.227 1.00 0.00 C ATOM 348 CG ARG A 23 -2.026 4.979 -1.434 1.00 0.00 C ATOM 349 CD ARG A 23 -0.820 5.327 -0.559 1.00 0.00 C ATOM 350 NE ARG A 23 -1.278 5.625 0.828 1.00 0.00 N ATOM 351 CZ ARG A 23 -2.085 6.626 1.047 1.00 0.00 C ATOM 352 NH1 ARG A 23 -1.919 7.750 0.407 1.00 0.00 N ATOM 353 NH2 ARG A 23 -3.058 6.506 1.909 1.00 0.00 N ATOM 0 H ARG A 23 -4.863 4.017 -1.192 1.00 0.00 H new ATOM 0 HA ARG A 23 -2.922 3.323 -3.311 1.00 0.00 H new ATOM 0 HB2 ARG A 23 -2.878 3.379 -0.256 1.00 0.00 H new ATOM 0 HB3 ARG A 23 -1.504 2.891 -1.228 1.00 0.00 H new ATOM 0 HG2 ARG A 23 -1.792 5.161 -2.483 1.00 0.00 H new ATOM 0 HG3 ARG A 23 -2.870 5.620 -1.180 1.00 0.00 H new ATOM 0 HD2 ARG A 23 -0.114 4.497 -0.549 1.00 0.00 H new ATOM 0 HD3 ARG A 23 -0.294 6.188 -0.972 1.00 0.00 H new ATOM 0 HE ARG A 23 -0.960 5.046 1.606 1.00 0.00 H new ATOM 0 HH11 ARG A 23 -1.158 7.847 -0.265 1.00 0.00 H new ATOM 0 HH12 ARG A 23 -2.550 8.533 0.579 1.00 0.00 H new ATOM 0 HH21 ARG A 23 -3.188 5.628 2.412 1.00 0.00 H new ATOM 0 HH22 ARG A 23 -3.688 7.290 2.079 1.00 0.00 H new ATOM 367 N GLY A 24 -2.504 0.795 -2.056 1.00 0.00 N ATOM 368 CA GLY A 24 -2.653 -0.688 -1.993 1.00 0.00 C ATOM 369 C GLY A 24 -1.690 -1.255 -0.953 1.00 0.00 C ATOM 370 O GLY A 24 -0.547 -0.853 -0.864 1.00 0.00 O ATOM 0 H GLY A 24 -1.556 1.144 -1.912 1.00 0.00 H new ATOM 0 HA2 GLY A 24 -3.679 -0.950 -1.735 1.00 0.00 H new ATOM 0 HA3 GLY A 24 -2.449 -1.126 -2.970 1.00 0.00 H new ATOM 374 N CYS A 25 -2.144 -2.187 -0.165 1.00 0.00 N ATOM 375 CA CYS A 25 -1.256 -2.779 0.872 1.00 0.00 C ATOM 376 C CYS A 25 -0.281 -3.752 0.213 1.00 0.00 C ATOM 377 O CYS A 25 -0.543 -4.932 0.096 1.00 0.00 O ATOM 378 CB CYS A 25 -2.099 -3.515 1.902 1.00 0.00 C ATOM 379 SG CYS A 25 -1.187 -3.625 3.460 1.00 0.00 S ATOM 0 H CYS A 25 -3.091 -2.565 -0.194 1.00 0.00 H new ATOM 0 HA CYS A 25 -0.694 -1.986 1.366 1.00 0.00 H new ATOM 0 HB2 CYS A 25 -3.042 -2.991 2.057 1.00 0.00 H new ATOM 0 HB3 CYS A 25 -2.344 -4.514 1.540 1.00 0.00 H new ATOM 384 N ILE A 26 0.842 -3.258 -0.219 1.00 0.00 N ATOM 385 CA ILE A 26 1.846 -4.138 -0.877 1.00 0.00 C ATOM 386 C ILE A 26 2.692 -4.830 0.203 1.00 0.00 C ATOM 387 O ILE A 26 3.148 -4.210 1.143 1.00 0.00 O ATOM 388 CB ILE A 26 2.721 -3.276 -1.813 1.00 0.00 C ATOM 389 CG1 ILE A 26 2.341 -3.573 -3.266 1.00 0.00 C ATOM 390 CG2 ILE A 26 4.212 -3.574 -1.618 1.00 0.00 C ATOM 391 CD1 ILE A 26 0.898 -3.130 -3.521 1.00 0.00 C ATOM 0 H ILE A 26 1.110 -2.277 -0.145 1.00 0.00 H new ATOM 0 HA ILE A 26 1.357 -4.910 -1.472 1.00 0.00 H new ATOM 0 HB ILE A 26 2.546 -2.227 -1.574 1.00 0.00 H new ATOM 0 HG12 ILE A 26 3.017 -3.051 -3.943 1.00 0.00 H new ATOM 0 HG13 ILE A 26 2.446 -4.639 -3.469 1.00 0.00 H new ATOM 0 HG21 ILE A 26 4.799 -2.950 -2.292 1.00 0.00 H new ATOM 0 HG22 ILE A 26 4.494 -3.360 -0.587 1.00 0.00 H new ATOM 0 HG23 ILE A 26 4.405 -4.624 -1.836 1.00 0.00 H new ATOM 0 HD11 ILE A 26 0.630 -3.342 -4.556 1.00 0.00 H new ATOM 0 HD12 ILE A 26 0.228 -3.672 -2.854 1.00 0.00 H new ATOM 0 HD13 ILE A 26 0.808 -2.060 -3.335 1.00 0.00 H new ATOM 403 N CYS A 27 2.902 -6.113 0.071 1.00 0.00 N ATOM 404 CA CYS A 27 3.713 -6.843 1.085 1.00 0.00 C ATOM 405 C CYS A 27 5.078 -7.196 0.491 1.00 0.00 C ATOM 406 O CYS A 27 5.429 -6.760 -0.587 1.00 0.00 O ATOM 407 CB CYS A 27 2.989 -8.130 1.486 1.00 0.00 C ATOM 408 SG CYS A 27 2.893 -8.234 3.289 1.00 0.00 S ATOM 0 H CYS A 27 2.547 -6.685 -0.695 1.00 0.00 H new ATOM 0 HA CYS A 27 3.849 -6.211 1.962 1.00 0.00 H new ATOM 0 HB2 CYS A 27 1.987 -8.145 1.057 1.00 0.00 H new ATOM 0 HB3 CYS A 27 3.519 -8.996 1.089 1.00 0.00 H new ATOM 413 N SER A 28 5.847 -7.987 1.186 1.00 0.00 N ATOM 414 CA SER A 28 7.187 -8.375 0.664 1.00 0.00 C ATOM 415 C SER A 28 7.089 -9.757 0.020 1.00 0.00 C ATOM 416 O SER A 28 8.011 -10.545 0.061 1.00 0.00 O ATOM 417 CB SER A 28 8.180 -8.427 1.818 1.00 0.00 C ATOM 418 OG SER A 28 8.890 -7.197 1.887 1.00 0.00 O ATOM 0 H SER A 28 5.605 -8.382 2.095 1.00 0.00 H new ATOM 0 HA SER A 28 7.522 -7.646 -0.074 1.00 0.00 H new ATOM 0 HB2 SER A 28 7.655 -8.610 2.756 1.00 0.00 H new ATOM 0 HB3 SER A 28 8.876 -9.254 1.676 1.00 0.00 H new ATOM 0 HG SER A 28 9.528 -7.229 2.630 1.00 0.00 H new ATOM 424 N ILE A 29 5.967 -10.050 -0.571 1.00 0.00 N ATOM 425 CA ILE A 29 5.774 -11.366 -1.219 1.00 0.00 C ATOM 426 C ILE A 29 5.938 -12.477 -0.176 1.00 0.00 C ATOM 427 O ILE A 29 6.107 -13.634 -0.503 1.00 0.00 O ATOM 428 CB ILE A 29 6.774 -11.502 -2.367 1.00 0.00 C ATOM 429 CG1 ILE A 29 6.032 -12.028 -3.592 1.00 0.00 C ATOM 430 CG2 ILE A 29 7.923 -12.450 -2.006 1.00 0.00 C ATOM 431 CD1 ILE A 29 6.922 -11.893 -4.830 1.00 0.00 C ATOM 0 H ILE A 29 5.166 -9.421 -0.631 1.00 0.00 H new ATOM 0 HA ILE A 29 4.769 -11.451 -1.633 1.00 0.00 H new ATOM 0 HB ILE A 29 7.211 -10.525 -2.572 1.00 0.00 H new ATOM 0 HG12 ILE A 29 5.757 -13.072 -3.442 1.00 0.00 H new ATOM 0 HG13 ILE A 29 5.106 -11.471 -3.735 1.00 0.00 H new ATOM 0 HG21 ILE A 29 8.613 -12.521 -2.846 1.00 0.00 H new ATOM 0 HG22 ILE A 29 8.452 -12.065 -1.134 1.00 0.00 H new ATOM 0 HG23 ILE A 29 7.522 -13.438 -1.781 1.00 0.00 H new ATOM 0 HD11 ILE A 29 6.390 -12.269 -5.704 1.00 0.00 H new ATOM 0 HD12 ILE A 29 7.175 -10.844 -4.983 1.00 0.00 H new ATOM 0 HD13 ILE A 29 7.836 -12.469 -4.686 1.00 0.00 H new ATOM 443 N MET A 30 5.884 -12.125 1.079 1.00 0.00 N ATOM 444 CA MET A 30 6.030 -13.148 2.152 1.00 0.00 C ATOM 445 C MET A 30 4.777 -13.143 3.031 1.00 0.00 C ATOM 446 O MET A 30 4.620 -13.970 3.907 1.00 0.00 O ATOM 447 CB MET A 30 7.251 -12.813 3.012 1.00 0.00 C ATOM 448 CG MET A 30 8.529 -13.113 2.227 1.00 0.00 C ATOM 449 SD MET A 30 9.833 -11.956 2.723 1.00 0.00 S ATOM 450 CE MET A 30 9.444 -11.900 4.491 1.00 0.00 C ATOM 0 H MET A 30 5.745 -11.170 1.408 1.00 0.00 H new ATOM 0 HA MET A 30 6.159 -14.132 1.702 1.00 0.00 H new ATOM 0 HB2 MET A 30 7.228 -11.762 3.301 1.00 0.00 H new ATOM 0 HB3 MET A 30 7.232 -13.397 3.932 1.00 0.00 H new ATOM 0 HG2 MET A 30 8.849 -14.138 2.412 1.00 0.00 H new ATOM 0 HG3 MET A 30 8.339 -13.026 1.157 1.00 0.00 H new ATOM 0 HE1 MET A 30 10.333 -11.609 5.050 1.00 0.00 H new ATOM 0 HE2 MET A 30 8.651 -11.173 4.666 1.00 0.00 H new ATOM 0 HE3 MET A 30 9.113 -12.884 4.822 1.00 0.00 H new ATOM 460 N GLY A 31 3.888 -12.214 2.809 1.00 0.00 N ATOM 461 CA GLY A 31 2.653 -12.154 3.637 1.00 0.00 C ATOM 462 C GLY A 31 2.938 -11.361 4.915 1.00 0.00 C ATOM 463 O GLY A 31 2.102 -11.253 5.789 1.00 0.00 O ATOM 0 H GLY A 31 3.964 -11.495 2.090 1.00 0.00 H new ATOM 0 HA2 GLY A 31 1.847 -11.682 3.075 1.00 0.00 H new ATOM 0 HA3 GLY A 31 2.320 -13.161 3.887 1.00 0.00 H new ATOM 467 N THR A 32 4.115 -10.807 5.029 1.00 0.00 N ATOM 468 CA THR A 32 4.455 -10.026 6.248 1.00 0.00 C ATOM 469 C THR A 32 5.025 -8.668 5.841 1.00 0.00 C ATOM 470 O THR A 32 5.249 -8.400 4.677 1.00 0.00 O ATOM 471 CB THR A 32 5.495 -10.792 7.063 1.00 0.00 C ATOM 472 OG1 THR A 32 5.531 -12.145 6.631 1.00 0.00 O ATOM 473 CG2 THR A 32 5.122 -10.734 8.541 1.00 0.00 C ATOM 0 H THR A 32 4.855 -10.863 4.329 1.00 0.00 H new ATOM 0 HA THR A 32 3.558 -9.876 6.849 1.00 0.00 H new ATOM 0 HB THR A 32 6.477 -10.342 6.920 1.00 0.00 H new ATOM 0 HG1 THR A 32 6.199 -12.637 7.152 1.00 0.00 H new ATOM 0 HG21 THR A 32 5.863 -11.280 9.125 1.00 0.00 H new ATOM 0 HG22 THR A 32 5.096 -9.695 8.869 1.00 0.00 H new ATOM 0 HG23 THR A 32 4.141 -11.186 8.687 1.00 0.00 H new ATOM 481 N ASN A 33 5.265 -7.805 6.790 1.00 0.00 N ATOM 482 CA ASN A 33 5.821 -6.467 6.451 1.00 0.00 C ATOM 483 C ASN A 33 4.854 -5.744 5.512 1.00 0.00 C ATOM 484 O ASN A 33 5.204 -4.775 4.869 1.00 0.00 O ATOM 485 CB ASN A 33 7.176 -6.634 5.758 1.00 0.00 C ATOM 486 CG ASN A 33 8.301 -6.322 6.749 1.00 0.00 C ATOM 487 OD1 ASN A 33 8.505 -5.181 7.115 1.00 0.00 O ATOM 488 ND2 ASN A 33 9.048 -7.294 7.200 1.00 0.00 N ATOM 0 H ASN A 33 5.100 -7.969 7.783 1.00 0.00 H new ATOM 0 HA ASN A 33 5.952 -5.885 7.363 1.00 0.00 H new ATOM 0 HB2 ASN A 33 7.281 -7.652 5.382 1.00 0.00 H new ATOM 0 HB3 ASN A 33 7.240 -5.968 4.898 1.00 0.00 H new ATOM 0 HD21 ASN A 33 9.801 -7.095 7.858 1.00 0.00 H new ATOM 0 HD22 ASN A 33 8.878 -8.252 6.894 1.00 0.00 H new ATOM 495 N CYS A 34 3.639 -6.211 5.427 1.00 0.00 N ATOM 496 CA CYS A 34 2.651 -5.552 4.528 1.00 0.00 C ATOM 497 C CYS A 34 2.614 -4.052 4.817 1.00 0.00 C ATOM 498 O CYS A 34 2.828 -3.617 5.931 1.00 0.00 O ATOM 499 CB CYS A 34 1.264 -6.145 4.770 1.00 0.00 C ATOM 500 SG CYS A 34 1.024 -7.599 3.717 1.00 0.00 S ATOM 0 H CYS A 34 3.288 -7.019 5.941 1.00 0.00 H new ATOM 0 HA CYS A 34 2.944 -5.717 3.491 1.00 0.00 H new ATOM 0 HB2 CYS A 34 1.155 -6.422 5.818 1.00 0.00 H new ATOM 0 HB3 CYS A 34 0.498 -5.400 4.556 1.00 0.00 H new ATOM 505 N GLU A 35 2.334 -3.257 3.822 1.00 0.00 N ATOM 506 CA GLU A 35 2.271 -1.792 4.038 1.00 0.00 C ATOM 507 C GLU A 35 1.401 -1.150 2.959 1.00 0.00 C ATOM 508 O GLU A 35 1.288 -1.648 1.859 1.00 0.00 O ATOM 509 CB GLU A 35 3.679 -1.195 3.986 1.00 0.00 C ATOM 510 CG GLU A 35 4.390 -1.448 5.316 1.00 0.00 C ATOM 511 CD GLU A 35 5.706 -0.669 5.348 1.00 0.00 C ATOM 512 OE1 GLU A 35 6.161 -0.271 4.289 1.00 0.00 O ATOM 513 OE2 GLU A 35 6.236 -0.483 6.431 1.00 0.00 O ATOM 0 H GLU A 35 2.146 -3.563 2.867 1.00 0.00 H new ATOM 0 HA GLU A 35 1.836 -1.595 5.018 1.00 0.00 H new ATOM 0 HB2 GLU A 35 4.245 -1.642 3.168 1.00 0.00 H new ATOM 0 HB3 GLU A 35 3.624 -0.124 3.789 1.00 0.00 H new ATOM 0 HG2 GLU A 35 3.753 -1.140 6.145 1.00 0.00 H new ATOM 0 HG3 GLU A 35 4.583 -2.514 5.440 1.00 0.00 H new ATOM 520 N CYS A 36 0.791 -0.041 3.271 1.00 0.00 N ATOM 521 CA CYS A 36 -0.073 0.649 2.274 1.00 0.00 C ATOM 522 C CYS A 36 0.756 1.716 1.556 1.00 0.00 C ATOM 523 O CYS A 36 1.115 2.727 2.134 1.00 0.00 O ATOM 524 CB CYS A 36 -1.254 1.307 2.996 1.00 0.00 C ATOM 525 SG CYS A 36 -2.255 2.240 1.812 1.00 0.00 S ATOM 0 H CYS A 36 0.854 0.419 4.179 1.00 0.00 H new ATOM 0 HA CYS A 36 -0.453 -0.069 1.547 1.00 0.00 H new ATOM 0 HB2 CYS A 36 -1.865 0.546 3.482 1.00 0.00 H new ATOM 0 HB3 CYS A 36 -0.889 1.971 3.780 1.00 0.00 H new ATOM 530 N LYS A 37 1.075 1.489 0.307 1.00 0.00 N ATOM 531 CA LYS A 37 1.892 2.470 -0.453 1.00 0.00 C ATOM 532 C LYS A 37 1.125 2.915 -1.703 1.00 0.00 C ATOM 533 O LYS A 37 0.231 2.228 -2.154 1.00 0.00 O ATOM 534 CB LYS A 37 3.202 1.806 -0.867 1.00 0.00 C ATOM 535 CG LYS A 37 4.230 1.960 0.256 1.00 0.00 C ATOM 536 CD LYS A 37 5.602 1.484 -0.231 1.00 0.00 C ATOM 537 CE LYS A 37 5.555 -0.021 -0.501 1.00 0.00 C ATOM 538 NZ LYS A 37 5.852 -0.763 0.758 1.00 0.00 N ATOM 0 H LYS A 37 0.800 0.659 -0.218 1.00 0.00 H new ATOM 0 HA LYS A 37 2.099 3.341 0.169 1.00 0.00 H new ATOM 0 HB2 LYS A 37 3.035 0.750 -1.080 1.00 0.00 H new ATOM 0 HB3 LYS A 37 3.578 2.260 -1.784 1.00 0.00 H new ATOM 0 HG2 LYS A 37 4.286 3.002 0.570 1.00 0.00 H new ATOM 0 HG3 LYS A 37 3.921 1.381 1.126 1.00 0.00 H new ATOM 0 HD2 LYS A 37 5.883 2.018 -1.139 1.00 0.00 H new ATOM 0 HD3 LYS A 37 6.362 1.706 0.518 1.00 0.00 H new ATOM 0 HE2 LYS A 37 4.572 -0.303 -0.878 1.00 0.00 H new ATOM 0 HE3 LYS A 37 6.280 -0.286 -1.271 1.00 0.00 H new ATOM 0 HZ1 LYS A 37 5.820 -1.786 0.574 1.00 0.00 H new ATOM 0 HZ2 LYS A 37 6.799 -0.502 1.099 1.00 0.00 H new ATOM 0 HZ3 LYS A 37 5.144 -0.519 1.480 1.00 0.00 H new ATOM 552 N PRO A 38 1.499 4.057 -2.221 1.00 0.00 N ATOM 553 CA PRO A 38 0.861 4.635 -3.413 1.00 0.00 C ATOM 554 C PRO A 38 1.307 3.906 -4.684 1.00 0.00 C ATOM 555 O PRO A 38 2.132 3.015 -4.644 1.00 0.00 O ATOM 556 CB PRO A 38 1.343 6.089 -3.413 1.00 0.00 C ATOM 557 CG PRO A 38 2.640 6.115 -2.574 1.00 0.00 C ATOM 558 CD PRO A 38 2.594 4.873 -1.666 1.00 0.00 C ATOM 0 HA PRO A 38 -0.226 4.551 -3.393 1.00 0.00 H new ATOM 0 HB2 PRO A 38 1.530 6.437 -4.429 1.00 0.00 H new ATOM 0 HB3 PRO A 38 0.589 6.749 -2.984 1.00 0.00 H new ATOM 0 HG2 PRO A 38 3.520 6.093 -3.218 1.00 0.00 H new ATOM 0 HG3 PRO A 38 2.701 7.028 -1.981 1.00 0.00 H new ATOM 0 HD2 PRO A 38 3.541 4.333 -1.683 1.00 0.00 H new ATOM 0 HD3 PRO A 38 2.401 5.146 -0.628 1.00 0.00 H new