USER MOD reduce.3.24.130724 H: found=0, std=0, add=247, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 248 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 5 GLN : amide:sc= -0.326 K(o=-0.33,f=-3.4) USER MOD Single : A 8 TYR OH : rot 180:sc= 0 USER MOD Single : A 10 SER OG : rot 180:sc= 0 USER MOD Single : A 14 TYR OH : rot -24:sc= 0.359 USER MOD Single : A 15 SER OG : rot 180:sc= 0 USER MOD Single : A 18 LYS NZ :NH3+ -173:sc= -0.403 (180deg=-0.477) USER MOD Single : A 19 LYS NZ :NH3+ -126:sc= -2.9 (180deg=-6.15!) USER MOD Single : A 23 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 25 THR OG1 : rot 180:sc= 0.47 USER MOD Single : A 27 LYS NZ :NH3+ -166:sc= -0.0311 (180deg=-0.291) USER MOD Single : A 29 THR OG1 : rot -150:sc= -0.786 USER MOD Single : A 30 ASN : amide:sc= -0.698 K(o=-0.7,f=-0.12) USER MOD ----------------------------------------------------------------- ATOM 19 N VAL A 2 3.486 -4.874 7.851 1.00 1.00 N ATOM 20 CA VAL A 2 3.762 -3.492 8.349 1.00 1.00 C ATOM 21 C VAL A 2 5.263 -3.211 8.251 1.00 1.00 C ATOM 22 O VAL A 2 6.062 -3.844 8.916 1.00 1.00 O ATOM 23 CB VAL A 2 3.221 -3.417 9.813 1.00 1.00 C ATOM 24 CG1 VAL A 2 3.784 -4.545 10.717 1.00 1.00 C ATOM 25 CG2 VAL A 2 3.554 -2.050 10.469 1.00 1.00 C ATOM 0 HA VAL A 2 3.265 -2.727 7.753 1.00 1.00 H new ATOM 0 HB VAL A 2 2.141 -3.540 9.733 1.00 1.00 H new ATOM 0 HG11 VAL A 2 3.375 -4.444 11.722 1.00 1.00 H new ATOM 0 HG12 VAL A 2 3.503 -5.515 10.306 1.00 1.00 H new ATOM 0 HG13 VAL A 2 4.871 -4.470 10.758 1.00 1.00 H new ATOM 0 HG21 VAL A 2 3.164 -2.030 11.487 1.00 1.00 H new ATOM 0 HG22 VAL A 2 4.635 -1.911 10.492 1.00 1.00 H new ATOM 0 HG23 VAL A 2 3.097 -1.248 9.890 1.00 1.00 H new ATOM 35 N ILE A 3 5.597 -2.262 7.408 1.00 1.00 N ATOM 36 CA ILE A 3 7.043 -1.905 7.219 1.00 1.00 C ATOM 37 C ILE A 3 7.350 -0.409 7.132 1.00 1.00 C ATOM 38 O ILE A 3 6.489 0.421 6.941 1.00 1.00 O ATOM 39 CB ILE A 3 7.589 -2.598 5.927 1.00 1.00 C ATOM 40 CG1 ILE A 3 6.931 -2.026 4.640 1.00 1.00 C ATOM 41 CG2 ILE A 3 7.221 -4.075 6.016 1.00 1.00 C ATOM 42 CD1 ILE A 3 7.630 -2.577 3.380 1.00 1.00 C ATOM 0 H ILE A 3 4.938 -1.722 6.846 1.00 1.00 H new ATOM 0 HA ILE A 3 7.537 -2.260 8.123 1.00 1.00 H new ATOM 0 HB ILE A 3 8.664 -2.431 5.867 1.00 1.00 H new ATOM 0 HG12 ILE A 3 5.873 -2.288 4.619 1.00 1.00 H new ATOM 0 HG13 ILE A 3 6.990 -0.938 4.648 1.00 1.00 H new ATOM 0 HG21 ILE A 3 7.586 -4.595 5.130 1.00 1.00 H new ATOM 0 HG22 ILE A 3 7.676 -4.510 6.905 1.00 1.00 H new ATOM 0 HG23 ILE A 3 6.137 -4.177 6.076 1.00 1.00 H new ATOM 0 HD11 ILE A 3 7.154 -2.164 2.490 1.00 1.00 H new ATOM 0 HD12 ILE A 3 8.682 -2.293 3.394 1.00 1.00 H new ATOM 0 HD13 ILE A 3 7.548 -3.664 3.364 1.00 1.00 H new ATOM 54 N GLY A 4 8.628 -0.164 7.274 1.00 1.00 N ATOM 55 CA GLY A 4 9.181 1.205 7.222 1.00 1.00 C ATOM 56 C GLY A 4 8.848 1.887 5.897 1.00 1.00 C ATOM 57 O GLY A 4 8.489 3.048 5.913 1.00 1.00 O ATOM 0 H GLY A 4 9.328 -0.890 7.429 1.00 1.00 H new ATOM 0 HA2 GLY A 4 8.780 1.793 8.047 1.00 1.00 H new ATOM 0 HA3 GLY A 4 10.262 1.168 7.353 1.00 1.00 H new ATOM 61 N GLN A 5 8.985 1.137 4.816 1.00 1.00 N ATOM 62 CA GLN A 5 8.702 1.638 3.427 1.00 1.00 C ATOM 63 C GLN A 5 7.781 2.856 3.410 1.00 1.00 C ATOM 64 O GLN A 5 6.576 2.724 3.515 1.00 1.00 O ATOM 65 CB GLN A 5 8.068 0.508 2.572 1.00 1.00 C ATOM 66 CG GLN A 5 7.730 0.959 1.121 1.00 1.00 C ATOM 67 CD GLN A 5 8.981 1.457 0.379 1.00 1.00 C ATOM 68 OE1 GLN A 5 9.532 2.499 0.674 1.00 1.00 O ATOM 69 NE2 GLN A 5 9.463 0.737 -0.592 1.00 1.00 N ATOM 0 H GLN A 5 9.292 0.165 4.846 1.00 1.00 H new ATOM 0 HA GLN A 5 9.660 1.945 3.006 1.00 1.00 H new ATOM 0 HB2 GLN A 5 8.754 -0.338 2.533 1.00 1.00 H new ATOM 0 HB3 GLN A 5 7.158 0.159 3.059 1.00 1.00 H new ATOM 0 HG2 GLN A 5 7.289 0.126 0.574 1.00 1.00 H new ATOM 0 HG3 GLN A 5 6.983 1.752 1.150 1.00 1.00 H new ATOM 0 HE21 GLN A 5 9.010 -0.140 -0.850 1.00 1.00 H new ATOM 0 HE22 GLN A 5 10.293 1.050 -1.095 1.00 1.00 H new ATOM 78 N ARG A 6 8.405 3.998 3.287 1.00 1.00 N ATOM 79 CA ARG A 6 7.664 5.293 3.253 1.00 1.00 C ATOM 80 C ARG A 6 6.361 5.213 2.446 1.00 1.00 C ATOM 81 O ARG A 6 6.298 4.564 1.419 1.00 1.00 O ATOM 82 CB ARG A 6 8.594 6.374 2.654 1.00 1.00 C ATOM 83 CG ARG A 6 8.946 6.026 1.194 1.00 1.00 C ATOM 84 CD ARG A 6 9.995 7.010 0.663 1.00 1.00 C ATOM 85 NE ARG A 6 10.320 6.610 -0.732 1.00 1.00 N ATOM 86 CZ ARG A 6 11.527 6.215 -1.032 1.00 1.00 C ATOM 87 NH1 ARG A 6 11.856 4.971 -0.814 1.00 1.00 N ATOM 88 NH2 ARG A 6 12.365 7.078 -1.540 1.00 1.00 N ATOM 0 H ARG A 6 9.418 4.089 3.207 1.00 1.00 H new ATOM 0 HA ARG A 6 7.379 5.546 4.274 1.00 1.00 H new ATOM 0 HB2 ARG A 6 8.106 7.348 2.696 1.00 1.00 H new ATOM 0 HB3 ARG A 6 9.505 6.449 3.247 1.00 1.00 H new ATOM 0 HG2 ARG A 6 9.328 5.007 1.136 1.00 1.00 H new ATOM 0 HG3 ARG A 6 8.050 6.067 0.575 1.00 1.00 H new ATOM 0 HD2 ARG A 6 9.612 8.030 0.690 1.00 1.00 H new ATOM 0 HD3 ARG A 6 10.889 6.989 1.286 1.00 1.00 H new ATOM 0 HE ARG A 6 9.600 6.644 -1.454 1.00 1.00 H new ATOM 0 HH11 ARG A 6 11.174 4.325 -0.415 1.00 1.00 H new ATOM 0 HH12 ARG A 6 12.795 4.644 -1.042 1.00 1.00 H new ATOM 0 HH21 ARG A 6 12.072 8.042 -1.696 1.00 1.00 H new ATOM 0 HH22 ARG A 6 13.313 6.788 -1.781 1.00 1.00 H new ATOM 102 N CYS A 7 5.362 5.884 2.956 1.00 1.00 N ATOM 103 CA CYS A 7 4.038 5.905 2.288 1.00 1.00 C ATOM 104 C CYS A 7 3.723 7.303 1.756 1.00 1.00 C ATOM 105 O CYS A 7 4.232 8.292 2.247 1.00 1.00 O ATOM 106 CB CYS A 7 2.959 5.474 3.287 1.00 1.00 C ATOM 107 SG CYS A 7 1.260 5.753 2.730 1.00 1.00 S ATOM 0 H CYS A 7 5.413 6.424 3.820 1.00 1.00 H new ATOM 0 HA CYS A 7 4.058 5.214 1.446 1.00 1.00 H new ATOM 0 HB2 CYS A 7 3.086 4.413 3.504 1.00 1.00 H new ATOM 0 HB3 CYS A 7 3.113 6.012 4.223 1.00 1.00 H new ATOM 112 N TYR A 8 2.878 7.319 0.755 1.00 1.00 N ATOM 113 CA TYR A 8 2.436 8.583 0.097 1.00 1.00 C ATOM 114 C TYR A 8 0.918 8.612 0.276 1.00 1.00 C ATOM 115 O TYR A 8 0.362 9.497 0.893 1.00 1.00 O ATOM 116 CB TYR A 8 2.819 8.503 -1.375 1.00 1.00 C ATOM 117 CG TYR A 8 2.759 9.867 -2.088 1.00 1.00 C ATOM 118 CD1 TYR A 8 1.591 10.607 -2.148 1.00 1.00 C ATOM 119 CD2 TYR A 8 3.895 10.372 -2.695 1.00 1.00 C ATOM 120 CE1 TYR A 8 1.562 11.822 -2.801 1.00 1.00 C ATOM 121 CE2 TYR A 8 3.862 11.587 -3.346 1.00 1.00 C ATOM 122 CZ TYR A 8 2.697 12.319 -3.404 1.00 1.00 C ATOM 123 OH TYR A 8 2.666 13.537 -4.058 1.00 1.00 O ATOM 0 H TYR A 8 2.464 6.477 0.355 1.00 1.00 H new ATOM 0 HA TYR A 8 2.890 9.482 0.514 1.00 1.00 H new ATOM 0 HB2 TYR A 8 3.828 8.099 -1.461 1.00 1.00 H new ATOM 0 HB3 TYR A 8 2.152 7.805 -1.881 1.00 1.00 H new ATOM 0 HD1 TYR A 8 0.694 10.230 -1.679 1.00 1.00 H new ATOM 0 HD2 TYR A 8 4.816 9.809 -2.659 1.00 1.00 H new ATOM 0 HE1 TYR A 8 0.643 12.388 -2.840 1.00 1.00 H new ATOM 0 HE2 TYR A 8 4.757 11.968 -3.814 1.00 1.00 H new ATOM 0 HH TYR A 8 3.553 13.734 -4.424 1.00 1.00 H new ATOM 133 N ARG A 9 0.324 7.598 -0.294 1.00 1.00 N ATOM 134 CA ARG A 9 -1.153 7.410 -0.252 1.00 1.00 C ATOM 135 C ARG A 9 -1.450 6.109 0.483 1.00 1.00 C ATOM 136 O ARG A 9 -0.562 5.301 0.678 1.00 1.00 O ATOM 137 CB ARG A 9 -1.701 7.303 -1.682 1.00 1.00 C ATOM 138 CG ARG A 9 -1.070 8.399 -2.555 1.00 1.00 C ATOM 139 CD ARG A 9 -1.531 8.280 -4.001 1.00 1.00 C ATOM 140 NE ARG A 9 -0.912 9.416 -4.749 1.00 1.00 N ATOM 141 CZ ARG A 9 -0.005 9.186 -5.658 1.00 1.00 C ATOM 142 NH1 ARG A 9 -0.380 8.858 -6.862 1.00 1.00 N ATOM 143 NH2 ARG A 9 1.248 9.298 -5.325 1.00 1.00 N ATOM 0 H ARG A 9 0.821 6.868 -0.804 1.00 1.00 H new ATOM 0 HA ARG A 9 -1.619 8.255 0.254 1.00 1.00 H new ATOM 0 HB2 ARG A 9 -1.478 6.320 -2.096 1.00 1.00 H new ATOM 0 HB3 ARG A 9 -2.786 7.407 -1.676 1.00 1.00 H new ATOM 0 HG2 ARG A 9 -1.339 9.380 -2.164 1.00 1.00 H new ATOM 0 HG3 ARG A 9 0.016 8.325 -2.509 1.00 1.00 H new ATOM 0 HD2 ARG A 9 -1.224 7.325 -4.427 1.00 1.00 H new ATOM 0 HD3 ARG A 9 -2.618 8.323 -4.064 1.00 1.00 H new ATOM 0 HE ARG A 9 -1.199 10.374 -4.548 1.00 1.00 H new ATOM 0 HH11 ARG A 9 -1.373 8.784 -7.085 1.00 1.00 H new ATOM 0 HH12 ARG A 9 0.319 8.676 -7.582 1.00 1.00 H new ATOM 0 HH21 ARG A 9 1.501 9.560 -4.372 1.00 1.00 H new ATOM 0 HH22 ARG A 9 1.977 9.124 -6.017 1.00 1.00 H new ATOM 157 N SER A 10 -2.695 5.966 0.858 1.00 1.00 N ATOM 158 CA SER A 10 -3.174 4.751 1.598 1.00 1.00 C ATOM 159 C SER A 10 -2.421 3.458 1.217 1.00 1.00 C ATOM 160 O SER A 10 -1.917 2.788 2.099 1.00 1.00 O ATOM 161 CB SER A 10 -4.688 4.568 1.336 1.00 1.00 C ATOM 162 OG SER A 10 -5.276 5.700 1.958 1.00 1.00 O ATOM 0 H SER A 10 -3.422 6.658 0.679 1.00 1.00 H new ATOM 0 HA SER A 10 -2.974 4.921 2.656 1.00 1.00 H new ATOM 0 HB2 SER A 10 -4.909 4.537 0.269 1.00 1.00 H new ATOM 0 HB3 SER A 10 -5.059 3.637 1.765 1.00 1.00 H new ATOM 0 HG SER A 10 -6.248 5.670 1.840 1.00 1.00 H new ATOM 168 N PRO A 11 -2.355 3.132 -0.049 1.00 1.00 N ATOM 169 CA PRO A 11 -1.465 2.046 -0.526 1.00 1.00 C ATOM 170 C PRO A 11 0.033 2.374 -0.471 1.00 1.00 C ATOM 171 O PRO A 11 0.642 2.200 0.560 1.00 1.00 O ATOM 172 CB PRO A 11 -1.987 1.769 -1.945 1.00 1.00 C ATOM 173 CG PRO A 11 -2.401 3.184 -2.415 1.00 1.00 C ATOM 174 CD PRO A 11 -3.121 3.733 -1.182 1.00 1.00 C ATOM 0 HA PRO A 11 -1.507 1.170 0.121 1.00 1.00 H new ATOM 0 HB2 PRO A 11 -1.219 1.335 -2.585 1.00 1.00 H new ATOM 0 HB3 PRO A 11 -2.829 1.077 -1.943 1.00 1.00 H new ATOM 0 HG2 PRO A 11 -1.538 3.792 -2.687 1.00 1.00 H new ATOM 0 HG3 PRO A 11 -3.054 3.149 -3.287 1.00 1.00 H new ATOM 0 HD2 PRO A 11 -3.097 4.822 -1.152 1.00 1.00 H new ATOM 0 HD3 PRO A 11 -4.170 3.437 -1.162 1.00 1.00 H new ATOM 182 N ASP A 12 0.568 2.842 -1.572 1.00 1.00 N ATOM 183 CA ASP A 12 2.016 3.212 -1.729 1.00 1.00 C ATOM 184 C ASP A 12 2.910 2.163 -1.030 1.00 1.00 C ATOM 185 O ASP A 12 3.989 2.432 -0.534 1.00 1.00 O ATOM 186 CB ASP A 12 2.193 4.627 -1.131 1.00 1.00 C ATOM 187 CG ASP A 12 3.531 5.235 -1.602 1.00 1.00 C ATOM 188 OD1 ASP A 12 3.498 5.819 -2.673 1.00 1.00 O ATOM 189 OD2 ASP A 12 4.510 5.084 -0.889 1.00 1.00 O ATOM 0 H ASP A 12 0.025 2.992 -2.422 1.00 1.00 H new ATOM 0 HA ASP A 12 2.316 3.223 -2.777 1.00 1.00 H new ATOM 0 HB2 ASP A 12 1.365 5.267 -1.438 1.00 1.00 H new ATOM 0 HB3 ASP A 12 2.170 4.576 -0.042 1.00 1.00 H new ATOM 194 N CYS A 13 2.373 0.976 -1.039 1.00 1.00 N ATOM 195 CA CYS A 13 3.019 -0.217 -0.433 1.00 1.00 C ATOM 196 C CYS A 13 2.366 -1.535 -0.886 1.00 1.00 C ATOM 197 O CYS A 13 3.029 -2.551 -0.910 1.00 1.00 O ATOM 198 CB CYS A 13 2.935 -0.135 1.074 1.00 1.00 C ATOM 199 SG CYS A 13 3.788 -1.471 1.950 1.00 1.00 S ATOM 0 H CYS A 13 1.467 0.778 -1.464 1.00 1.00 H new ATOM 0 HA CYS A 13 4.056 -0.218 -0.767 1.00 1.00 H new ATOM 0 HB2 CYS A 13 3.353 0.818 1.397 1.00 1.00 H new ATOM 0 HB3 CYS A 13 1.885 -0.138 1.367 1.00 1.00 H new ATOM 204 N TYR A 14 1.097 -1.485 -1.221 1.00 1.00 N ATOM 205 CA TYR A 14 0.321 -2.686 -1.678 1.00 1.00 C ATOM 206 C TYR A 14 1.129 -3.602 -2.573 1.00 1.00 C ATOM 207 O TYR A 14 1.337 -4.746 -2.236 1.00 1.00 O ATOM 208 CB TYR A 14 -0.915 -2.197 -2.437 1.00 1.00 C ATOM 209 CG TYR A 14 -2.044 -1.673 -1.516 1.00 1.00 C ATOM 210 CD1 TYR A 14 -1.818 -1.297 -0.206 1.00 1.00 C ATOM 211 CD2 TYR A 14 -3.328 -1.573 -2.017 1.00 1.00 C ATOM 212 CE1 TYR A 14 -2.849 -0.833 0.570 1.00 1.00 C ATOM 213 CE2 TYR A 14 -4.360 -1.107 -1.229 1.00 1.00 C ATOM 214 CZ TYR A 14 -4.127 -0.733 0.069 1.00 1.00 C ATOM 215 OH TYR A 14 -5.156 -0.267 0.862 1.00 1.00 O ATOM 0 H TYR A 14 0.546 -0.627 -1.195 1.00 1.00 H new ATOM 0 HA TYR A 14 0.047 -3.266 -0.796 1.00 1.00 H new ATOM 0 HB2 TYR A 14 -0.619 -1.403 -3.122 1.00 1.00 H new ATOM 0 HB3 TYR A 14 -1.304 -3.014 -3.045 1.00 1.00 H new ATOM 0 HD1 TYR A 14 -0.824 -1.369 0.209 1.00 1.00 H new ATOM 0 HD2 TYR A 14 -3.526 -1.863 -3.038 1.00 1.00 H new ATOM 0 HE1 TYR A 14 -2.655 -0.541 1.592 1.00 1.00 H new ATOM 0 HE2 TYR A 14 -5.357 -1.036 -1.637 1.00 1.00 H new ATOM 0 HH TYR A 14 -4.933 -0.411 1.805 1.00 1.00 H new ATOM 225 N SER A 15 1.537 -3.057 -3.682 1.00 1.00 N ATOM 226 CA SER A 15 2.356 -3.814 -4.684 1.00 1.00 C ATOM 227 C SER A 15 3.439 -4.656 -3.986 1.00 1.00 C ATOM 228 O SER A 15 3.659 -5.804 -4.321 1.00 1.00 O ATOM 229 CB SER A 15 3.000 -2.801 -5.647 1.00 1.00 C ATOM 230 OG SER A 15 3.710 -3.604 -6.579 1.00 1.00 O ATOM 0 H SER A 15 1.335 -2.093 -3.948 1.00 1.00 H new ATOM 0 HA SER A 15 1.714 -4.500 -5.237 1.00 1.00 H new ATOM 0 HB2 SER A 15 2.246 -2.189 -6.142 1.00 1.00 H new ATOM 0 HB3 SER A 15 3.668 -2.120 -5.119 1.00 1.00 H new ATOM 0 HG SER A 15 4.153 -3.028 -7.236 1.00 1.00 H new ATOM 236 N ALA A 16 4.073 -4.033 -3.029 1.00 1.00 N ATOM 237 CA ALA A 16 5.152 -4.719 -2.252 1.00 1.00 C ATOM 238 C ALA A 16 4.547 -5.797 -1.345 1.00 1.00 C ATOM 239 O ALA A 16 5.065 -6.893 -1.264 1.00 1.00 O ATOM 240 CB ALA A 16 5.910 -3.684 -1.401 1.00 1.00 C ATOM 0 H ALA A 16 3.890 -3.070 -2.748 1.00 1.00 H new ATOM 0 HA ALA A 16 5.845 -5.194 -2.947 1.00 1.00 H new ATOM 0 HB1 ALA A 16 6.696 -4.184 -0.835 1.00 1.00 H new ATOM 0 HB2 ALA A 16 6.355 -2.932 -2.053 1.00 1.00 H new ATOM 0 HB3 ALA A 16 5.217 -3.202 -0.711 1.00 1.00 H new ATOM 246 N CYS A 17 3.463 -5.448 -0.694 1.00 1.00 N ATOM 247 CA CYS A 17 2.779 -6.411 0.220 1.00 1.00 C ATOM 248 C CYS A 17 2.336 -7.613 -0.604 1.00 1.00 C ATOM 249 O CYS A 17 2.269 -8.712 -0.102 1.00 1.00 O ATOM 250 CB CYS A 17 1.546 -5.763 0.873 1.00 1.00 C ATOM 251 SG CYS A 17 0.917 -6.640 2.332 1.00 1.00 S ATOM 0 H CYS A 17 3.022 -4.531 -0.759 1.00 1.00 H new ATOM 0 HA CYS A 17 3.467 -6.711 1.010 1.00 1.00 H new ATOM 0 HB2 CYS A 17 1.797 -4.742 1.159 1.00 1.00 H new ATOM 0 HB3 CYS A 17 0.749 -5.700 0.132 1.00 1.00 H new ATOM 256 N LYS A 18 2.020 -7.379 -1.853 1.00 1.00 N ATOM 257 CA LYS A 18 1.598 -8.493 -2.729 1.00 1.00 C ATOM 258 C LYS A 18 2.850 -9.334 -2.980 1.00 1.00 C ATOM 259 O LYS A 18 2.891 -10.527 -2.763 1.00 1.00 O ATOM 260 CB LYS A 18 1.069 -7.951 -4.069 1.00 1.00 C ATOM 261 CG LYS A 18 0.775 -9.139 -5.029 1.00 1.00 C ATOM 262 CD LYS A 18 0.007 -8.683 -6.290 1.00 1.00 C ATOM 263 CE LYS A 18 -1.491 -8.562 -5.988 1.00 1.00 C ATOM 264 NZ LYS A 18 -2.061 -9.902 -5.663 1.00 1.00 N ATOM 0 H LYS A 18 2.039 -6.461 -2.296 1.00 1.00 H new ATOM 0 HA LYS A 18 0.801 -9.075 -2.266 1.00 1.00 H new ATOM 0 HB2 LYS A 18 0.162 -7.369 -3.905 1.00 1.00 H new ATOM 0 HB3 LYS A 18 1.802 -7.280 -4.517 1.00 1.00 H new ATOM 0 HG2 LYS A 18 1.714 -9.608 -5.325 1.00 1.00 H new ATOM 0 HG3 LYS A 18 0.193 -9.896 -4.503 1.00 1.00 H new ATOM 0 HD2 LYS A 18 0.394 -7.723 -6.632 1.00 1.00 H new ATOM 0 HD3 LYS A 18 0.165 -9.397 -7.098 1.00 1.00 H new ATOM 0 HE2 LYS A 18 -1.647 -7.880 -5.152 1.00 1.00 H new ATOM 0 HE3 LYS A 18 -2.009 -8.137 -6.847 1.00 1.00 H new ATOM 0 HZ1 LYS A 18 -3.095 -9.828 -5.577 1.00 1.00 H new ATOM 0 HZ2 LYS A 18 -1.824 -10.573 -6.421 1.00 1.00 H new ATOM 0 HZ3 LYS A 18 -1.662 -10.240 -4.764 1.00 1.00 H new ATOM 278 N LYS A 19 3.841 -8.624 -3.440 1.00 1.00 N ATOM 279 CA LYS A 19 5.167 -9.224 -3.758 1.00 1.00 C ATOM 280 C LYS A 19 5.820 -9.893 -2.524 1.00 1.00 C ATOM 281 O LYS A 19 6.703 -10.717 -2.672 1.00 1.00 O ATOM 282 CB LYS A 19 6.055 -8.091 -4.312 1.00 1.00 C ATOM 283 CG LYS A 19 7.339 -8.693 -4.897 1.00 1.00 C ATOM 284 CD LYS A 19 8.231 -7.646 -5.620 1.00 1.00 C ATOM 285 CE LYS A 19 8.848 -6.620 -4.640 1.00 1.00 C ATOM 286 NZ LYS A 19 7.822 -5.665 -4.142 1.00 1.00 N ATOM 0 H LYS A 19 3.785 -7.621 -3.614 1.00 1.00 H new ATOM 0 HA LYS A 19 5.046 -10.020 -4.493 1.00 1.00 H new ATOM 0 HB2 LYS A 19 5.518 -7.535 -5.080 1.00 1.00 H new ATOM 0 HB3 LYS A 19 6.300 -7.384 -3.519 1.00 1.00 H new ATOM 0 HG2 LYS A 19 7.913 -9.158 -4.095 1.00 1.00 H new ATOM 0 HG3 LYS A 19 7.075 -9.483 -5.600 1.00 1.00 H new ATOM 0 HD2 LYS A 19 9.030 -8.160 -6.154 1.00 1.00 H new ATOM 0 HD3 LYS A 19 7.636 -7.119 -6.366 1.00 1.00 H new ATOM 0 HE2 LYS A 19 9.299 -7.144 -3.798 1.00 1.00 H new ATOM 0 HE3 LYS A 19 9.647 -6.072 -5.139 1.00 1.00 H new ATOM 0 HZ1 LYS A 19 8.141 -4.691 -4.316 1.00 1.00 H new ATOM 0 HZ2 LYS A 19 6.924 -5.830 -4.640 1.00 1.00 H new ATOM 0 HZ3 LYS A 19 7.683 -5.806 -3.121 1.00 1.00 H new ATOM 300 N LEU A 20 5.364 -9.526 -1.349 1.00 1.00 N ATOM 301 CA LEU A 20 5.920 -10.097 -0.076 1.00 1.00 C ATOM 302 C LEU A 20 5.018 -11.156 0.558 1.00 1.00 C ATOM 303 O LEU A 20 5.431 -12.266 0.835 1.00 1.00 O ATOM 304 CB LEU A 20 6.110 -8.941 0.897 1.00 1.00 C ATOM 305 CG LEU A 20 6.891 -9.354 2.170 1.00 1.00 C ATOM 306 CD1 LEU A 20 8.344 -9.761 1.824 1.00 1.00 C ATOM 307 CD2 LEU A 20 6.920 -8.153 3.135 1.00 1.00 C ATOM 0 H LEU A 20 4.618 -8.844 -1.215 1.00 1.00 H new ATOM 0 HA LEU A 20 6.859 -10.599 -0.308 1.00 1.00 H new ATOM 0 HB2 LEU A 20 6.642 -8.133 0.395 1.00 1.00 H new ATOM 0 HB3 LEU A 20 5.134 -8.550 1.185 1.00 1.00 H new ATOM 0 HG LEU A 20 6.395 -10.210 2.628 1.00 1.00 H new ATOM 0 HD11 LEU A 20 8.869 -10.046 2.736 1.00 1.00 H new ATOM 0 HD12 LEU A 20 8.331 -10.605 1.134 1.00 1.00 H new ATOM 0 HD13 LEU A 20 8.857 -8.919 1.358 1.00 1.00 H new ATOM 0 HD21 LEU A 20 7.466 -8.425 4.038 1.00 1.00 H new ATOM 0 HD22 LEU A 20 7.414 -7.310 2.652 1.00 1.00 H new ATOM 0 HD23 LEU A 20 5.900 -7.873 3.398 1.00 1.00 H new ATOM 319 N VAL A 21 3.802 -10.736 0.763 1.00 1.00 N ATOM 320 CA VAL A 21 2.746 -11.598 1.388 1.00 1.00 C ATOM 321 C VAL A 21 1.915 -12.344 0.338 1.00 1.00 C ATOM 322 O VAL A 21 1.613 -13.505 0.533 1.00 1.00 O ATOM 323 CB VAL A 21 1.816 -10.697 2.258 1.00 1.00 C ATOM 324 CG1 VAL A 21 0.793 -11.562 3.030 1.00 1.00 C ATOM 325 CG2 VAL A 21 2.656 -9.881 3.268 1.00 1.00 C ATOM 0 H VAL A 21 3.481 -9.800 0.516 1.00 1.00 H new ATOM 0 HA VAL A 21 3.237 -12.351 2.004 1.00 1.00 H new ATOM 0 HB VAL A 21 1.283 -10.017 1.594 1.00 1.00 H new ATOM 0 HG11 VAL A 21 0.152 -10.917 3.632 1.00 1.00 H new ATOM 0 HG12 VAL A 21 0.182 -12.122 2.322 1.00 1.00 H new ATOM 0 HG13 VAL A 21 1.323 -12.257 3.681 1.00 1.00 H new ATOM 0 HG21 VAL A 21 1.996 -9.256 3.869 1.00 1.00 H new ATOM 0 HG22 VAL A 21 3.204 -10.562 3.919 1.00 1.00 H new ATOM 0 HG23 VAL A 21 3.361 -9.249 2.728 1.00 1.00 H new ATOM 335 N GLY A 22 1.572 -11.676 -0.728 1.00 1.00 N ATOM 336 CA GLY A 22 0.762 -12.314 -1.801 1.00 1.00 C ATOM 337 C GLY A 22 -0.403 -11.448 -2.263 1.00 1.00 C ATOM 338 O GLY A 22 -0.880 -11.630 -3.367 1.00 1.00 O ATOM 0 H GLY A 22 1.822 -10.703 -0.903 1.00 1.00 H new ATOM 0 HA2 GLY A 22 1.406 -12.532 -2.653 1.00 1.00 H new ATOM 0 HA3 GLY A 22 0.377 -13.268 -1.440 1.00 1.00 H new ATOM 342 N LYS A 23 -0.839 -10.540 -1.419 1.00 1.00 N ATOM 343 CA LYS A 23 -1.987 -9.650 -1.795 1.00 1.00 C ATOM 344 C LYS A 23 -1.682 -8.146 -1.650 1.00 1.00 C ATOM 345 O LYS A 23 -1.109 -7.714 -0.668 1.00 1.00 O ATOM 346 CB LYS A 23 -3.199 -10.050 -0.917 1.00 1.00 C ATOM 347 CG LYS A 23 -2.874 -9.915 0.589 1.00 1.00 C ATOM 348 CD LYS A 23 -4.046 -10.445 1.454 1.00 1.00 C ATOM 349 CE LYS A 23 -5.336 -9.635 1.212 1.00 1.00 C ATOM 350 NZ LYS A 23 -6.417 -10.122 2.114 1.00 1.00 N ATOM 0 H LYS A 23 -0.451 -10.377 -0.490 1.00 1.00 H new ATOM 0 HA LYS A 23 -2.197 -9.795 -2.855 1.00 1.00 H new ATOM 0 HB2 LYS A 23 -4.053 -9.420 -1.164 1.00 1.00 H new ATOM 0 HB3 LYS A 23 -3.487 -11.078 -1.138 1.00 1.00 H new ATOM 0 HG2 LYS A 23 -1.965 -10.470 0.821 1.00 1.00 H new ATOM 0 HG3 LYS A 23 -2.680 -8.870 0.832 1.00 1.00 H new ATOM 0 HD2 LYS A 23 -4.225 -11.495 1.222 1.00 1.00 H new ATOM 0 HD3 LYS A 23 -3.774 -10.393 2.508 1.00 1.00 H new ATOM 0 HE2 LYS A 23 -5.150 -8.576 1.392 1.00 1.00 H new ATOM 0 HE3 LYS A 23 -5.647 -9.732 0.172 1.00 1.00 H new ATOM 0 HZ1 LYS A 23 -7.284 -9.572 1.946 1.00 1.00 H new ATOM 0 HZ2 LYS A 23 -6.602 -11.127 1.922 1.00 1.00 H new ATOM 0 HZ3 LYS A 23 -6.121 -10.007 3.104 1.00 1.00 H new ATOM 364 N ALA A 24 -2.078 -7.414 -2.664 1.00 1.00 N ATOM 365 CA ALA A 24 -1.891 -5.928 -2.733 1.00 1.00 C ATOM 366 C ALA A 24 -2.818 -5.175 -1.760 1.00 1.00 C ATOM 367 O ALA A 24 -3.750 -4.510 -2.174 1.00 1.00 O ATOM 368 CB ALA A 24 -2.147 -5.478 -4.192 1.00 1.00 C ATOM 0 H ALA A 24 -2.544 -7.805 -3.483 1.00 1.00 H new ATOM 0 HA ALA A 24 -0.872 -5.686 -2.431 1.00 1.00 H new ATOM 0 HB1 ALA A 24 -2.017 -4.398 -4.268 1.00 1.00 H new ATOM 0 HB2 ALA A 24 -1.440 -5.976 -4.856 1.00 1.00 H new ATOM 0 HB3 ALA A 24 -3.164 -5.742 -4.481 1.00 1.00 H new ATOM 374 N THR A 25 -2.535 -5.303 -0.491 1.00 1.00 N ATOM 375 CA THR A 25 -3.355 -4.625 0.557 1.00 1.00 C ATOM 376 C THR A 25 -2.426 -3.879 1.510 1.00 1.00 C ATOM 377 O THR A 25 -1.256 -3.689 1.238 1.00 1.00 O ATOM 378 CB THR A 25 -4.186 -5.717 1.309 1.00 1.00 C ATOM 379 OG1 THR A 25 -5.149 -5.051 2.115 1.00 1.00 O ATOM 380 CG2 THR A 25 -3.345 -6.547 2.308 1.00 1.00 C ATOM 0 H THR A 25 -1.758 -5.857 -0.130 1.00 1.00 H new ATOM 0 HA THR A 25 -4.040 -3.901 0.116 1.00 1.00 H new ATOM 0 HB THR A 25 -4.601 -6.375 0.545 1.00 1.00 H new ATOM 0 HG1 THR A 25 -5.686 -5.714 2.597 1.00 1.00 H new ATOM 0 HG21 THR A 25 -3.982 -7.285 2.795 1.00 1.00 H new ATOM 0 HG22 THR A 25 -2.543 -7.056 1.773 1.00 1.00 H new ATOM 0 HG23 THR A 25 -2.917 -5.885 3.061 1.00 1.00 H new ATOM 388 N GLY A 26 -3.012 -3.486 2.605 1.00 1.00 N ATOM 389 CA GLY A 26 -2.284 -2.741 3.673 1.00 1.00 C ATOM 390 C GLY A 26 -2.874 -1.379 4.021 1.00 1.00 C ATOM 391 O GLY A 26 -3.901 -0.972 3.511 1.00 1.00 O ATOM 0 H GLY A 26 -3.996 -3.655 2.811 1.00 1.00 H new ATOM 0 HA2 GLY A 26 -2.265 -3.353 4.574 1.00 1.00 H new ATOM 0 HA3 GLY A 26 -1.249 -2.603 3.359 1.00 1.00 H new ATOM 395 N LYS A 27 -2.169 -0.734 4.913 1.00 1.00 N ATOM 396 CA LYS A 27 -2.543 0.610 5.408 1.00 1.00 C ATOM 397 C LYS A 27 -1.299 1.518 5.402 1.00 1.00 C ATOM 398 O LYS A 27 -0.183 1.058 5.288 1.00 1.00 O ATOM 399 CB LYS A 27 -3.121 0.427 6.842 1.00 1.00 C ATOM 400 CG LYS A 27 -3.505 1.776 7.503 1.00 1.00 C ATOM 401 CD LYS A 27 -4.054 1.551 8.937 1.00 1.00 C ATOM 402 CE LYS A 27 -5.371 0.746 8.923 1.00 1.00 C ATOM 403 NZ LYS A 27 -6.414 1.461 8.134 1.00 1.00 N ATOM 0 H LYS A 27 -1.316 -1.106 5.331 1.00 1.00 H new ATOM 0 HA LYS A 27 -3.292 1.084 4.774 1.00 1.00 H new ATOM 0 HB2 LYS A 27 -4.001 -0.215 6.797 1.00 1.00 H new ATOM 0 HB3 LYS A 27 -2.386 -0.083 7.464 1.00 1.00 H new ATOM 0 HG2 LYS A 27 -2.633 2.429 7.541 1.00 1.00 H new ATOM 0 HG3 LYS A 27 -4.256 2.282 6.897 1.00 1.00 H new ATOM 0 HD2 LYS A 27 -3.310 1.022 9.533 1.00 1.00 H new ATOM 0 HD3 LYS A 27 -4.221 2.515 9.418 1.00 1.00 H new ATOM 0 HE2 LYS A 27 -5.196 -0.241 8.495 1.00 1.00 H new ATOM 0 HE3 LYS A 27 -5.721 0.593 9.944 1.00 1.00 H new ATOM 0 HZ1 LYS A 27 -7.345 1.039 8.326 1.00 1.00 H new ATOM 0 HZ2 LYS A 27 -6.426 2.465 8.405 1.00 1.00 H new ATOM 0 HZ3 LYS A 27 -6.199 1.378 7.120 1.00 1.00 H new ATOM 417 N CYS A 28 -1.561 2.793 5.532 1.00 1.00 N ATOM 418 CA CYS A 28 -0.495 3.837 5.556 1.00 1.00 C ATOM 419 C CYS A 28 -0.512 4.315 6.996 1.00 1.00 C ATOM 420 O CYS A 28 -1.456 4.926 7.462 1.00 1.00 O ATOM 421 CB CYS A 28 -0.879 4.936 4.619 1.00 1.00 C ATOM 422 SG CYS A 28 0.223 6.344 4.355 1.00 1.00 S ATOM 0 H CYS A 28 -2.506 3.165 5.626 1.00 1.00 H new ATOM 0 HA CYS A 28 0.490 3.485 5.249 1.00 1.00 H new ATOM 0 HB2 CYS A 28 -1.058 4.480 3.645 1.00 1.00 H new ATOM 0 HB3 CYS A 28 -1.833 5.335 4.964 1.00 1.00 H new ATOM 427 N THR A 29 0.558 3.994 7.636 1.00 1.00 N ATOM 428 CA THR A 29 0.732 4.362 9.082 1.00 1.00 C ATOM 429 C THR A 29 2.014 5.146 9.326 1.00 1.00 C ATOM 430 O THR A 29 3.100 4.698 9.030 1.00 1.00 O ATOM 431 CB THR A 29 0.742 3.082 9.872 1.00 1.00 C ATOM 432 OG1 THR A 29 -0.496 2.470 9.559 1.00 1.00 O ATOM 433 CG2 THR A 29 0.700 3.288 11.375 1.00 1.00 C ATOM 0 H THR A 29 1.341 3.484 7.228 1.00 1.00 H new ATOM 0 HA THR A 29 -0.087 5.011 9.392 1.00 1.00 H new ATOM 0 HB THR A 29 1.649 2.529 9.628 1.00 1.00 H new ATOM 0 HG1 THR A 29 -0.796 1.931 10.320 1.00 1.00 H new ATOM 0 HG21 THR A 29 0.710 2.320 11.875 1.00 1.00 H new ATOM 0 HG22 THR A 29 1.569 3.867 11.687 1.00 1.00 H new ATOM 0 HG23 THR A 29 -0.209 3.826 11.643 1.00 1.00 H new ATOM 441 N ASN A 30 1.802 6.300 9.895 1.00 1.00 N ATOM 442 CA ASN A 30 2.885 7.274 10.238 1.00 1.00 C ATOM 443 C ASN A 30 3.895 7.428 9.083 1.00 1.00 C ATOM 444 O ASN A 30 5.094 7.501 9.272 1.00 1.00 O ATOM 445 CB ASN A 30 3.597 6.779 11.520 1.00 1.00 C ATOM 446 CG ASN A 30 2.588 6.700 12.675 1.00 1.00 C ATOM 447 OD1 ASN A 30 1.971 7.677 13.050 1.00 1.00 O ATOM 448 ND2 ASN A 30 2.397 5.555 13.269 1.00 1.00 N ATOM 0 H ASN A 30 0.870 6.626 10.151 1.00 1.00 H new ATOM 0 HA ASN A 30 2.444 8.256 10.407 1.00 1.00 H new ATOM 0 HB2 ASN A 30 4.042 5.799 11.345 1.00 1.00 H new ATOM 0 HB3 ASN A 30 4.410 7.456 11.781 1.00 1.00 H new ATOM 0 HD21 ASN A 30 1.734 5.485 14.041 1.00 1.00 H new ATOM 0 HD22 ASN A 30 2.910 4.729 12.961 1.00 1.00 H new ATOM 455 N GLY A 31 3.328 7.471 7.902 1.00 1.00 N ATOM 456 CA GLY A 31 4.103 7.617 6.645 1.00 1.00 C ATOM 457 C GLY A 31 5.005 6.416 6.365 1.00 1.00 C ATOM 458 O GLY A 31 6.024 6.541 5.717 1.00 1.00 O ATOM 0 H GLY A 31 2.320 7.408 7.761 1.00 1.00 H new ATOM 0 HA2 GLY A 31 3.413 7.750 5.811 1.00 1.00 H new ATOM 0 HA3 GLY A 31 4.713 8.519 6.702 1.00 1.00 H new ATOM 462 N ARG A 32 4.589 5.297 6.879 1.00 1.00 N ATOM 463 CA ARG A 32 5.301 3.998 6.731 1.00 1.00 C ATOM 464 C ARG A 32 4.241 2.951 6.422 1.00 1.00 C ATOM 465 O ARG A 32 3.079 3.152 6.693 1.00 1.00 O ATOM 466 CB ARG A 32 5.967 3.607 8.022 1.00 1.00 C ATOM 467 CG ARG A 32 6.929 4.705 8.494 1.00 1.00 C ATOM 468 CD ARG A 32 7.272 4.424 9.947 1.00 1.00 C ATOM 469 NE ARG A 32 8.390 5.325 10.349 1.00 1.00 N ATOM 470 CZ ARG A 32 9.531 4.818 10.730 1.00 1.00 C ATOM 471 NH1 ARG A 32 10.285 4.236 9.844 1.00 1.00 N ATOM 472 NH2 ARG A 32 9.878 4.914 11.982 1.00 1.00 N ATOM 0 H ARG A 32 3.733 5.227 7.429 1.00 1.00 H new ATOM 0 HA ARG A 32 6.058 4.076 5.951 1.00 1.00 H new ATOM 0 HB2 ARG A 32 5.211 3.427 8.786 1.00 1.00 H new ATOM 0 HB3 ARG A 32 6.512 2.673 7.887 1.00 1.00 H new ATOM 0 HG2 ARG A 32 7.831 4.712 7.882 1.00 1.00 H new ATOM 0 HG3 ARG A 32 6.468 5.687 8.393 1.00 1.00 H new ATOM 0 HD2 ARG A 32 6.402 4.593 10.582 1.00 1.00 H new ATOM 0 HD3 ARG A 32 7.561 3.381 10.074 1.00 1.00 H new ATOM 0 HE ARG A 32 8.263 6.337 10.326 1.00 1.00 H new ATOM 0 HH11 ARG A 32 9.981 4.182 8.872 1.00 1.00 H new ATOM 0 HH12 ARG A 32 11.180 3.834 10.121 1.00 1.00 H new ATOM 0 HH21 ARG A 32 9.261 5.380 12.648 1.00 1.00 H new ATOM 0 HH22 ARG A 32 10.766 4.523 12.296 1.00 1.00 H new ATOM 486 N CYS A 33 4.663 1.854 5.864 1.00 1.00 N ATOM 487 CA CYS A 33 3.680 0.782 5.533 1.00 1.00 C ATOM 488 C CYS A 33 3.154 0.029 6.748 1.00 1.00 C ATOM 489 O CYS A 33 3.878 -0.232 7.687 1.00 1.00 O ATOM 490 CB CYS A 33 4.270 -0.284 4.652 1.00 1.00 C ATOM 491 SG CYS A 33 3.117 -1.423 3.854 1.00 1.00 S ATOM 0 H CYS A 33 5.633 1.651 5.624 1.00 1.00 H new ATOM 0 HA CYS A 33 2.878 1.332 5.041 1.00 1.00 H new ATOM 0 HB2 CYS A 33 4.855 0.206 3.874 1.00 1.00 H new ATOM 0 HB3 CYS A 33 4.966 -0.871 5.251 1.00 1.00 H new ATOM 496 N ASP A 34 1.896 -0.279 6.656 1.00 1.00 N ATOM 497 CA ASP A 34 1.204 -1.035 7.729 1.00 1.00 C ATOM 498 C ASP A 34 0.303 -2.090 7.073 1.00 1.00 C ATOM 499 O ASP A 34 -0.896 -1.946 7.046 1.00 1.00 O ATOM 500 CB ASP A 34 0.423 -0.032 8.554 1.00 1.00 C ATOM 501 CG ASP A 34 -0.115 -0.653 9.854 1.00 1.00 C ATOM 502 OD1 ASP A 34 -0.992 -1.496 9.754 1.00 1.00 O ATOM 503 OD2 ASP A 34 0.381 -0.246 10.888 1.00 1.00 O ATOM 0 H ASP A 34 1.304 -0.032 5.863 1.00 1.00 H new ATOM 0 HA ASP A 34 1.895 -1.561 8.388 1.00 1.00 H new ATOM 0 HB2 ASP A 34 1.063 0.817 8.795 1.00 1.00 H new ATOM 0 HB3 ASP A 34 -0.409 0.354 7.965 1.00 1.00 H new ATOM 508 N CYS A 35 0.913 -3.130 6.554 1.00 1.00 N ATOM 509 CA CYS A 35 0.130 -4.216 5.885 1.00 1.00 C ATOM 510 C CYS A 35 0.205 -5.532 6.686 1.00 1.00 C ATOM 511 O CYS A 35 0.672 -5.464 7.806 1.00 1.00 O ATOM 512 CB CYS A 35 0.693 -4.381 4.445 1.00 1.00 C ATOM 513 SG CYS A 35 -0.298 -5.339 3.277 1.00 1.00 S ATOM 514 OXT CYS A 35 -0.213 -6.538 6.138 1.00 1.00 O ATOM 0 H CYS A 35 1.923 -3.273 6.566 1.00 1.00 H new ATOM 0 HA CYS A 35 -0.926 -3.952 5.840 1.00 1.00 H new ATOM 0 HB2 CYS A 35 0.843 -3.387 4.025 1.00 1.00 H new ATOM 0 HB3 CYS A 35 1.675 -4.848 4.518 1.00 1.00 H new