USER MOD reduce.3.24.130724 H: found=0, std=0, add=212, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 212 hydrogens (9 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 NoAdj-H: A 1 GLY H1 : A 1 GLY N : A 30 ASN C :(NH2R) USER MOD NoAdj-H: A 1 GLY H3 : A 1 GLY N : A 30 ASN C :(NH2R) USER MOD NoAdj-H: A 6 GME H2 : A 6 GME N : A 5 GLY C :(H bumps) USER MOD Single : A 1 GLY N :NH3+ 180:sc= -0.191 (180deg=-0.191) USER MOD Single : A 7 SER OG : rot 180:sc= 0 USER MOD Single : A 15 SER OG : rot 180:sc= 0 USER MOD Single : A 16 SER OG : rot 180:sc= -0.252 USER MOD Single : A 21 SER OG : rot -13:sc= 0.907 USER MOD Single : A 23 LYS NZ :NH3+ -173:sc=-0.00579 (180deg=-0.101) USER MOD Single : A 24 SER OG : rot 180:sc= -0.324 USER MOD Single : A 25 LYS NZ :NH3+ 176:sc= 1.29 (180deg=1.26) USER MOD Single : A 28 TYR OH : rot 180:sc= 0 USER MOD Single : A 30 ASN : amide:sc= -1.68! C(o=-1.7!,f=-8.2!) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 6.978 8.312 -0.664 1.00 0.00 N ATOM 2 CA GLY A 1 6.235 9.359 -1.349 1.00 0.00 C ATOM 3 C GLY A 1 5.887 9.003 -2.788 1.00 0.00 C ATOM 4 O GLY A 1 5.603 9.881 -3.597 1.00 0.00 O ATOM 0 H2 GLY A 1 7.185 8.613 0.310 1.00 0.00 H new ATOM 0 HA2 GLY A 1 5.316 9.563 -0.799 1.00 0.00 H new ATOM 0 HA3 GLY A 1 6.822 10.277 -1.340 1.00 0.00 H new ATOM 8 N ILE A 2 5.907 7.712 -3.097 1.00 0.00 N ATOM 9 CA ILE A 2 5.600 7.220 -4.436 1.00 0.00 C ATOM 10 C ILE A 2 4.649 6.030 -4.330 1.00 0.00 C ATOM 11 O ILE A 2 4.842 5.153 -3.491 1.00 0.00 O ATOM 12 CB ILE A 2 6.895 6.785 -5.177 1.00 0.00 C ATOM 13 CG1 ILE A 2 7.817 7.988 -5.418 1.00 0.00 C ATOM 14 CG2 ILE A 2 6.573 6.090 -6.496 1.00 0.00 C ATOM 15 CD1 ILE A 2 7.220 9.051 -6.318 1.00 0.00 C ATOM 0 H ILE A 2 6.136 6.977 -2.428 1.00 0.00 H new ATOM 0 HA ILE A 2 5.132 8.024 -5.004 1.00 0.00 H new ATOM 0 HB ILE A 2 7.415 6.072 -4.538 1.00 0.00 H new ATOM 0 HG12 ILE A 2 8.068 8.439 -4.458 1.00 0.00 H new ATOM 0 HG13 ILE A 2 8.750 7.636 -5.858 1.00 0.00 H new ATOM 0 HG21 ILE A 2 7.500 5.798 -6.989 1.00 0.00 H new ATOM 0 HG22 ILE A 2 5.970 5.203 -6.302 1.00 0.00 H new ATOM 0 HG23 ILE A 2 6.018 6.772 -7.140 1.00 0.00 H new ATOM 0 HD11 ILE A 2 7.932 9.867 -6.439 1.00 0.00 H new ATOM 0 HD12 ILE A 2 6.995 8.618 -7.293 1.00 0.00 H new ATOM 0 HD13 ILE A 2 6.303 9.434 -5.870 1.00 0.00 H new ATOM 27 N PRO A 3 3.600 5.975 -5.159 1.00 0.00 N ATOM 28 CA PRO A 3 2.638 4.875 -5.121 1.00 0.00 C ATOM 29 C PRO A 3 3.299 3.532 -5.411 1.00 0.00 C ATOM 30 O PRO A 3 4.188 3.438 -6.256 1.00 0.00 O ATOM 31 CB PRO A 3 1.624 5.228 -6.215 1.00 0.00 C ATOM 32 CG PRO A 3 2.315 6.226 -7.084 1.00 0.00 C ATOM 33 CD PRO A 3 3.261 6.974 -6.187 1.00 0.00 C ATOM 0 HA PRO A 3 2.183 4.767 -4.137 1.00 0.00 H new ATOM 0 HB2 PRO A 3 1.335 4.344 -6.784 1.00 0.00 H new ATOM 0 HB3 PRO A 3 0.712 5.644 -5.787 1.00 0.00 H new ATOM 0 HG2 PRO A 3 2.853 5.732 -7.893 1.00 0.00 H new ATOM 0 HG3 PRO A 3 1.597 6.904 -7.546 1.00 0.00 H new ATOM 0 HD2 PRO A 3 4.145 7.314 -6.726 1.00 0.00 H new ATOM 0 HD3 PRO A 3 2.793 7.857 -5.753 1.00 0.00 H new ATOM 41 N CYS A 4 2.874 2.496 -4.701 1.00 0.00 N ATOM 42 CA CYS A 4 3.460 1.168 -4.888 1.00 0.00 C ATOM 43 C CYS A 4 2.771 0.401 -6.015 1.00 0.00 C ATOM 44 O CYS A 4 3.042 -0.778 -6.228 1.00 0.00 O ATOM 45 CB CYS A 4 3.399 0.372 -3.583 1.00 0.00 C ATOM 46 SG CYS A 4 4.329 1.145 -2.221 1.00 0.00 S ATOM 0 H CYS A 4 2.136 2.543 -3.998 1.00 0.00 H new ATOM 0 HA CYS A 4 4.504 1.303 -5.172 1.00 0.00 H new ATOM 0 HB2 CYS A 4 2.357 0.259 -3.283 1.00 0.00 H new ATOM 0 HB3 CYS A 4 3.791 -0.630 -3.758 1.00 0.00 H new ATOM 51 N GLY A 5 1.903 1.092 -6.748 1.00 0.00 N ATOM 52 CA GLY A 5 1.210 0.480 -7.867 1.00 0.00 C ATOM 53 C GLY A 5 0.228 -0.582 -7.438 1.00 0.00 C ATOM 54 O GLY A 5 0.054 -1.588 -8.121 1.00 0.00 O ATOM 0 H GLY A 5 1.666 2.071 -6.585 1.00 0.00 H new ATOM 0 HA2 GLY A 5 0.682 1.252 -8.427 1.00 0.00 H new ATOM 0 HA3 GLY A 5 1.942 0.039 -8.544 1.00 0.00 H new HETATM 58 C GME A 6 -2.306 -0.646 -4.776 1.00 0.00 C HETATM 59 N GME A 6 -0.420 -0.352 -6.310 1.00 0.00 N HETATM 60 O GME A 6 -1.949 0.350 -4.141 1.00 0.00 O HETATM 61 CA GME A 6 -1.398 -1.299 -5.794 1.00 0.00 C HETATM 62 CB GME A 6 -0.724 -2.510 -5.150 1.00 0.00 C HETATM 63 CD GME A 6 0.669 -3.373 -3.218 1.00 0.00 C HETATM 64 CG GME A 6 0.154 -2.157 -3.963 1.00 0.00 C HETATM 65 CX GME A 6 -0.500 -5.291 -2.573 1.00 0.00 C HETATM 66 OE1 GME A 6 1.442 -3.189 -2.257 1.00 0.00 O HETATM 67 OE2 GME A 6 0.239 -4.674 -3.638 1.00 0.00 O HETATM 0 HA GME A 6 -1.989 -1.633 -6.647 1.00 0.00 H new HETATM 0 H3X GME A 6 0.137 -5.382 -1.693 1.00 0.00 H new HETATM 0 H2X GME A 6 -1.368 -4.679 -2.330 1.00 0.00 H new HETATM 0 H2G GME A 6 1.001 -1.565 -4.309 1.00 0.00 H new HETATM 0 H2B GME A 6 -1.491 -3.213 -4.827 1.00 0.00 H new HETATM 0 H1X GME A 6 -0.830 -6.282 -2.886 1.00 0.00 H new HETATM 0 H1G GME A 6 -0.412 -1.530 -3.274 1.00 0.00 H new HETATM 0 H1B GME A 6 -0.119 -3.020 -5.900 1.00 0.00 H new HETATM 0 H GME A 6 -0.416 0.611 -5.974 1.00 0.00 H new ATOM 77 N SER A 7 -3.475 -1.230 -4.622 1.00 0.00 N ATOM 78 CA SER A 7 -4.455 -0.744 -3.673 1.00 0.00 C ATOM 79 C SER A 7 -4.273 -1.454 -2.341 1.00 0.00 C ATOM 80 O SER A 7 -3.462 -2.371 -2.213 1.00 0.00 O ATOM 81 CB SER A 7 -5.866 -0.978 -4.201 1.00 0.00 C ATOM 82 OG SER A 7 -5.899 -0.895 -5.615 1.00 0.00 O ATOM 0 H SER A 7 -3.773 -2.052 -5.148 1.00 0.00 H new ATOM 0 HA SER A 7 -4.310 0.327 -3.532 1.00 0.00 H new ATOM 0 HB2 SER A 7 -6.219 -1.959 -3.882 1.00 0.00 H new ATOM 0 HB3 SER A 7 -6.545 -0.240 -3.774 1.00 0.00 H new ATOM 0 HG SER A 7 -6.814 -1.050 -5.931 1.00 0.00 H new ATOM 88 N CYS A 8 -5.035 -1.022 -1.366 1.00 0.00 N ATOM 89 CA CYS A 8 -4.989 -1.590 -0.030 1.00 0.00 C ATOM 90 C CYS A 8 -6.386 -1.547 0.575 1.00 0.00 C ATOM 91 O CYS A 8 -6.605 -1.052 1.678 1.00 0.00 O ATOM 92 CB CYS A 8 -3.978 -0.818 0.831 1.00 0.00 C ATOM 93 SG CYS A 8 -3.832 -1.402 2.554 1.00 0.00 S ATOM 0 H CYS A 8 -5.709 -0.264 -1.472 1.00 0.00 H new ATOM 0 HA CYS A 8 -4.661 -2.629 -0.073 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -2.998 -0.879 0.358 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -4.261 0.234 0.842 1.00 0.00 H new ATOM 98 N VAL A 9 -7.348 -2.054 -0.187 1.00 0.00 N ATOM 99 CA VAL A 9 -8.740 -2.073 0.242 1.00 0.00 C ATOM 100 C VAL A 9 -8.922 -3.033 1.412 1.00 0.00 C ATOM 101 O VAL A 9 -9.622 -2.724 2.382 1.00 0.00 O ATOM 102 CB VAL A 9 -9.680 -2.481 -0.913 1.00 0.00 C ATOM 103 CG1 VAL A 9 -11.136 -2.318 -0.508 1.00 0.00 C ATOM 104 CG2 VAL A 9 -9.375 -1.670 -2.165 1.00 0.00 C ATOM 0 H VAL A 9 -7.188 -2.459 -1.109 1.00 0.00 H new ATOM 0 HA VAL A 9 -9.001 -1.063 0.557 1.00 0.00 H new ATOM 0 HB VAL A 9 -9.507 -3.534 -1.137 1.00 0.00 H new ATOM 0 HG11 VAL A 9 -11.779 -2.611 -1.337 1.00 0.00 H new ATOM 0 HG12 VAL A 9 -11.346 -2.949 0.355 1.00 0.00 H new ATOM 0 HG13 VAL A 9 -11.328 -1.276 -0.251 1.00 0.00 H new ATOM 0 HG21 VAL A 9 -10.048 -1.972 -2.967 1.00 0.00 H new ATOM 0 HG22 VAL A 9 -9.515 -0.610 -1.955 1.00 0.00 H new ATOM 0 HG23 VAL A 9 -8.344 -1.847 -2.471 1.00 0.00 H new ATOM 114 N TRP A 10 -8.271 -4.179 1.308 1.00 0.00 N ATOM 115 CA TRP A 10 -8.315 -5.213 2.339 1.00 0.00 C ATOM 116 C TRP A 10 -6.932 -5.835 2.516 1.00 0.00 C ATOM 117 O TRP A 10 -6.464 -6.031 3.635 1.00 0.00 O ATOM 118 CB TRP A 10 -9.312 -6.323 1.974 1.00 0.00 C ATOM 119 CG TRP A 10 -10.744 -6.017 2.306 1.00 0.00 C ATOM 120 CD1 TRP A 10 -11.559 -5.099 1.708 1.00 0.00 C ATOM 121 CD2 TRP A 10 -11.531 -6.646 3.328 1.00 0.00 C ATOM 122 NE1 TRP A 10 -12.802 -5.118 2.293 1.00 0.00 N ATOM 123 CE2 TRP A 10 -12.808 -6.059 3.289 1.00 0.00 C ATOM 124 CE3 TRP A 10 -11.276 -7.648 4.269 1.00 0.00 C ATOM 125 CZ2 TRP A 10 -13.829 -6.442 4.157 1.00 0.00 C ATOM 126 CZ3 TRP A 10 -12.290 -8.029 5.129 1.00 0.00 C ATOM 127 CH2 TRP A 10 -13.553 -7.426 5.067 1.00 0.00 C ATOM 0 H TRP A 10 -7.693 -4.424 0.504 1.00 0.00 H new ATOM 0 HA TRP A 10 -8.637 -4.740 3.267 1.00 0.00 H new ATOM 0 HB2 TRP A 10 -9.236 -6.523 0.905 1.00 0.00 H new ATOM 0 HB3 TRP A 10 -9.021 -7.238 2.491 1.00 0.00 H new ATOM 0 HD1 TRP A 10 -11.269 -4.452 0.893 1.00 0.00 H new ATOM 0 HE1 TRP A 10 -13.591 -4.528 2.029 1.00 0.00 H new ATOM 0 HE3 TRP A 10 -10.304 -8.116 4.323 1.00 0.00 H new ATOM 0 HZ2 TRP A 10 -14.804 -5.979 4.113 1.00 0.00 H new ATOM 0 HZ3 TRP A 10 -12.105 -8.803 5.859 1.00 0.00 H new ATOM 0 HH2 TRP A 10 -14.325 -7.744 5.752 1.00 0.00 H new ATOM 138 N ILE A 11 -6.296 -6.151 1.394 1.00 0.00 N ATOM 139 CA ILE A 11 -4.971 -6.762 1.401 1.00 0.00 C ATOM 140 C ILE A 11 -3.905 -5.758 1.845 1.00 0.00 C ATOM 141 O ILE A 11 -3.812 -4.660 1.295 1.00 0.00 O ATOM 142 CB ILE A 11 -4.610 -7.313 0.000 1.00 0.00 C ATOM 143 CG1 ILE A 11 -5.657 -8.338 -0.457 1.00 0.00 C ATOM 144 CG2 ILE A 11 -3.219 -7.933 -0.003 1.00 0.00 C ATOM 145 CD1 ILE A 11 -5.793 -9.534 0.465 1.00 0.00 C ATOM 0 H ILE A 11 -6.679 -5.993 0.462 1.00 0.00 H new ATOM 0 HA ILE A 11 -4.996 -7.587 2.112 1.00 0.00 H new ATOM 0 HB ILE A 11 -4.608 -6.479 -0.702 1.00 0.00 H new ATOM 0 HG12 ILE A 11 -6.625 -7.842 -0.538 1.00 0.00 H new ATOM 0 HG13 ILE A 11 -5.395 -8.690 -1.455 1.00 0.00 H new ATOM 0 HG21 ILE A 11 -2.992 -8.312 -0.999 1.00 0.00 H new ATOM 0 HG22 ILE A 11 -2.484 -7.178 0.275 1.00 0.00 H new ATOM 0 HG23 ILE A 11 -3.185 -8.754 0.714 1.00 0.00 H new ATOM 0 HD11 ILE A 11 -6.552 -10.211 0.073 1.00 0.00 H new ATOM 0 HD12 ILE A 11 -4.838 -10.056 0.527 1.00 0.00 H new ATOM 0 HD13 ILE A 11 -6.087 -9.196 1.459 1.00 0.00 H new ATOM 157 N PRO A 12 -3.091 -6.130 2.848 1.00 0.00 N ATOM 158 CA PRO A 12 -2.024 -5.271 3.374 1.00 0.00 C ATOM 159 C PRO A 12 -0.916 -5.021 2.348 1.00 0.00 C ATOM 160 O PRO A 12 -0.706 -5.820 1.431 1.00 0.00 O ATOM 161 CB PRO A 12 -1.478 -6.060 4.569 1.00 0.00 C ATOM 162 CG PRO A 12 -1.851 -7.476 4.296 1.00 0.00 C ATOM 163 CD PRO A 12 -3.155 -7.423 3.552 1.00 0.00 C ATOM 0 HA PRO A 12 -2.397 -4.281 3.637 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -0.398 -5.946 4.657 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -1.913 -5.710 5.505 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -1.084 -7.975 3.704 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -1.953 -8.039 5.224 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -3.255 -8.256 2.856 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -4.007 -7.470 4.230 1.00 0.00 H new ATOM 171 N CYS A 13 -0.212 -3.911 2.509 1.00 0.00 N ATOM 172 CA CYS A 13 0.861 -3.544 1.595 1.00 0.00 C ATOM 173 C CYS A 13 2.178 -4.189 2.004 1.00 0.00 C ATOM 174 O CYS A 13 3.159 -3.509 2.310 1.00 0.00 O ATOM 175 CB CYS A 13 1.022 -2.026 1.563 1.00 0.00 C ATOM 176 SG CYS A 13 -0.527 -1.117 1.283 1.00 0.00 S ATOM 0 H CYS A 13 -0.365 -3.246 3.267 1.00 0.00 H new ATOM 0 HA CYS A 13 0.596 -3.906 0.602 1.00 0.00 H new ATOM 0 HB2 CYS A 13 1.457 -1.698 2.507 1.00 0.00 H new ATOM 0 HB3 CYS A 13 1.731 -1.764 0.778 1.00 0.00 H new ATOM 181 N ILE A 14 2.190 -5.508 1.999 1.00 0.00 N ATOM 182 CA ILE A 14 3.381 -6.264 2.359 1.00 0.00 C ATOM 183 C ILE A 14 3.853 -7.107 1.185 1.00 0.00 C ATOM 184 O ILE A 14 5.021 -7.015 0.768 1.00 0.00 O ATOM 185 CB ILE A 14 3.126 -7.179 3.579 1.00 0.00 C ATOM 186 CG1 ILE A 14 2.617 -6.356 4.767 1.00 0.00 C ATOM 187 CG2 ILE A 14 4.400 -7.927 3.956 1.00 0.00 C ATOM 188 CD1 ILE A 14 2.227 -7.191 5.968 1.00 0.00 C ATOM 0 H ILE A 14 1.386 -6.083 1.749 1.00 0.00 H new ATOM 0 HA ILE A 14 4.154 -5.543 2.624 1.00 0.00 H new ATOM 0 HB ILE A 14 2.362 -7.909 3.312 1.00 0.00 H new ATOM 0 HG12 ILE A 14 3.391 -5.648 5.064 1.00 0.00 H new ATOM 0 HG13 ILE A 14 1.755 -5.770 4.448 1.00 0.00 H new ATOM 0 HG21 ILE A 14 4.205 -8.567 4.816 1.00 0.00 H new ATOM 0 HG22 ILE A 14 4.725 -8.539 3.115 1.00 0.00 H new ATOM 0 HG23 ILE A 14 5.182 -7.210 4.207 1.00 0.00 H new ATOM 0 HD11 ILE A 14 1.877 -6.538 6.767 1.00 0.00 H new ATOM 0 HD12 ILE A 14 1.431 -7.881 5.688 1.00 0.00 H new ATOM 0 HD13 ILE A 14 3.092 -7.757 6.314 1.00 0.00 H new ATOM 200 N SER A 15 2.919 -7.914 0.673 1.00 0.00 N ATOM 201 CA SER A 15 3.132 -8.824 -0.466 1.00 0.00 C ATOM 202 C SER A 15 4.115 -9.946 -0.116 1.00 0.00 C ATOM 203 O SER A 15 3.825 -11.127 -0.292 1.00 0.00 O ATOM 204 CB SER A 15 3.619 -8.043 -1.692 1.00 0.00 C ATOM 205 OG SER A 15 2.753 -6.952 -1.967 1.00 0.00 O ATOM 0 H SER A 15 1.970 -7.957 1.045 1.00 0.00 H new ATOM 0 HA SER A 15 2.175 -9.288 -0.703 1.00 0.00 H new ATOM 0 HB2 SER A 15 4.631 -7.676 -1.518 1.00 0.00 H new ATOM 0 HB3 SER A 15 3.665 -8.705 -2.557 1.00 0.00 H new ATOM 0 HG SER A 15 3.080 -6.464 -2.751 1.00 0.00 H new ATOM 211 N SER A 16 5.257 -9.548 0.399 1.00 0.00 N ATOM 212 CA SER A 16 6.317 -10.441 0.815 1.00 0.00 C ATOM 213 C SER A 16 7.233 -9.683 1.769 1.00 0.00 C ATOM 214 O SER A 16 7.677 -10.233 2.775 1.00 0.00 O ATOM 215 CB SER A 16 7.120 -10.942 -0.394 1.00 0.00 C ATOM 216 OG SER A 16 6.278 -11.547 -1.362 1.00 0.00 O ATOM 0 H SER A 16 5.481 -8.564 0.545 1.00 0.00 H new ATOM 0 HA SER A 16 5.885 -11.311 1.310 1.00 0.00 H new ATOM 0 HB2 SER A 16 7.656 -10.108 -0.847 1.00 0.00 H new ATOM 0 HB3 SER A 16 7.869 -11.660 -0.062 1.00 0.00 H new ATOM 0 HG SER A 16 6.819 -11.854 -2.120 1.00 0.00 H new ATOM 222 N ALA A 17 7.476 -8.398 1.439 1.00 0.00 N ATOM 223 CA ALA A 17 8.321 -7.503 2.242 1.00 0.00 C ATOM 224 C ALA A 17 8.654 -6.240 1.455 1.00 0.00 C ATOM 225 O ALA A 17 9.806 -5.821 1.391 1.00 0.00 O ATOM 226 CB ALA A 17 9.615 -8.183 2.683 1.00 0.00 C ATOM 0 H ALA A 17 7.089 -7.955 0.606 1.00 0.00 H new ATOM 0 HA ALA A 17 7.754 -7.242 3.136 1.00 0.00 H new ATOM 0 HB1 ALA A 17 10.209 -7.486 3.274 1.00 0.00 H new ATOM 0 HB2 ALA A 17 9.378 -9.060 3.286 1.00 0.00 H new ATOM 0 HB3 ALA A 17 10.183 -8.490 1.804 1.00 0.00 H new ATOM 232 N ILE A 18 7.640 -5.640 0.847 1.00 0.00 N ATOM 233 CA ILE A 18 7.840 -4.426 0.055 1.00 0.00 C ATOM 234 C ILE A 18 8.005 -3.199 0.951 1.00 0.00 C ATOM 235 O ILE A 18 8.687 -2.243 0.587 1.00 0.00 O ATOM 236 CB ILE A 18 6.692 -4.191 -0.946 1.00 0.00 C ATOM 237 CG1 ILE A 18 5.349 -4.097 -0.218 1.00 0.00 C ATOM 238 CG2 ILE A 18 6.665 -5.305 -1.986 1.00 0.00 C ATOM 239 CD1 ILE A 18 4.176 -3.863 -1.140 1.00 0.00 C ATOM 0 H ILE A 18 6.675 -5.968 0.884 1.00 0.00 H new ATOM 0 HA ILE A 18 8.759 -4.575 -0.513 1.00 0.00 H new ATOM 0 HB ILE A 18 6.865 -3.244 -1.456 1.00 0.00 H new ATOM 0 HG12 ILE A 18 5.183 -5.018 0.341 1.00 0.00 H new ATOM 0 HG13 ILE A 18 5.396 -3.287 0.510 1.00 0.00 H new ATOM 0 HG21 ILE A 18 5.850 -5.128 -2.688 1.00 0.00 H new ATOM 0 HG22 ILE A 18 7.612 -5.321 -2.526 1.00 0.00 H new ATOM 0 HG23 ILE A 18 6.514 -6.263 -1.489 1.00 0.00 H new ATOM 0 HD11 ILE A 18 3.258 -3.807 -0.554 1.00 0.00 H new ATOM 0 HD12 ILE A 18 4.319 -2.927 -1.680 1.00 0.00 H new ATOM 0 HD13 ILE A 18 4.103 -4.685 -1.852 1.00 0.00 H new ATOM 251 N GLY A 19 7.379 -3.241 2.123 1.00 0.00 N ATOM 252 CA GLY A 19 7.470 -2.139 3.061 1.00 0.00 C ATOM 253 C GLY A 19 6.697 -0.911 2.623 1.00 0.00 C ATOM 254 O GLY A 19 7.175 0.214 2.764 1.00 0.00 O ATOM 0 H GLY A 19 6.807 -4.024 2.440 1.00 0.00 H new ATOM 0 HA2 GLY A 19 7.098 -2.466 4.032 1.00 0.00 H new ATOM 0 HA3 GLY A 19 8.518 -1.871 3.195 1.00 0.00 H new ATOM 258 N CYS A 20 5.492 -1.115 2.111 1.00 0.00 N ATOM 259 CA CYS A 20 4.660 -0.010 1.684 1.00 0.00 C ATOM 260 C CYS A 20 3.671 0.354 2.774 1.00 0.00 C ATOM 261 O CYS A 20 3.269 -0.487 3.580 1.00 0.00 O ATOM 262 CB CYS A 20 3.914 -0.329 0.392 1.00 0.00 C ATOM 263 SG CYS A 20 4.975 -0.412 -1.089 1.00 0.00 S ATOM 0 H CYS A 20 5.073 -2.036 1.983 1.00 0.00 H new ATOM 0 HA CYS A 20 5.316 0.838 1.490 1.00 0.00 H new ATOM 0 HB2 CYS A 20 3.400 -1.283 0.510 1.00 0.00 H new ATOM 0 HB3 CYS A 20 3.147 0.429 0.233 1.00 0.00 H new ATOM 268 N SER A 21 3.280 1.607 2.787 1.00 0.00 N ATOM 269 CA SER A 21 2.335 2.105 3.770 1.00 0.00 C ATOM 270 C SER A 21 0.926 2.140 3.193 1.00 0.00 C ATOM 271 O SER A 21 0.719 2.577 2.057 1.00 0.00 O ATOM 272 CB SER A 21 2.750 3.501 4.258 1.00 0.00 C ATOM 273 OG SER A 21 2.866 4.420 3.181 1.00 0.00 O ATOM 0 H SER A 21 3.603 2.310 2.122 1.00 0.00 H new ATOM 0 HA SER A 21 2.340 1.425 4.622 1.00 0.00 H new ATOM 0 HB2 SER A 21 2.015 3.870 4.974 1.00 0.00 H new ATOM 0 HB3 SER A 21 3.702 3.435 4.784 1.00 0.00 H new ATOM 0 HG SER A 21 2.864 3.931 2.332 1.00 0.00 H new ATOM 279 N CYS A 22 -0.037 1.688 3.981 1.00 0.00 N ATOM 280 CA CYS A 22 -1.427 1.681 3.561 1.00 0.00 C ATOM 281 C CYS A 22 -2.066 3.012 3.934 1.00 0.00 C ATOM 282 O CYS A 22 -2.014 3.431 5.090 1.00 0.00 O ATOM 283 CB CYS A 22 -2.177 0.520 4.221 1.00 0.00 C ATOM 284 SG CYS A 22 -3.895 0.307 3.652 1.00 0.00 S ATOM 0 H CYS A 22 0.121 1.320 4.919 1.00 0.00 H new ATOM 0 HA CYS A 22 -1.481 1.546 2.481 1.00 0.00 H new ATOM 0 HB2 CYS A 22 -1.629 -0.403 4.033 1.00 0.00 H new ATOM 0 HB3 CYS A 22 -2.182 0.674 5.300 1.00 0.00 H new ATOM 289 N LYS A 23 -2.644 3.687 2.954 1.00 0.00 N ATOM 290 CA LYS A 23 -3.264 4.981 3.182 1.00 0.00 C ATOM 291 C LYS A 23 -4.319 5.233 2.117 1.00 0.00 C ATOM 292 O LYS A 23 -4.054 5.045 0.938 1.00 0.00 O ATOM 293 CB LYS A 23 -2.181 6.070 3.168 1.00 0.00 C ATOM 294 CG LYS A 23 -2.688 7.492 3.377 1.00 0.00 C ATOM 295 CD LYS A 23 -2.953 8.202 2.056 1.00 0.00 C ATOM 296 CE LYS A 23 -1.722 8.208 1.159 1.00 0.00 C ATOM 297 NZ LYS A 23 -0.548 8.835 1.827 1.00 0.00 N ATOM 0 H LYS A 23 -2.697 3.358 1.990 1.00 0.00 H new ATOM 0 HA LYS A 23 -3.755 4.999 4.155 1.00 0.00 H new ATOM 0 HB2 LYS A 23 -1.451 5.844 3.945 1.00 0.00 H new ATOM 0 HB3 LYS A 23 -1.656 6.025 2.214 1.00 0.00 H new ATOM 0 HG2 LYS A 23 -3.605 7.467 3.966 1.00 0.00 H new ATOM 0 HG3 LYS A 23 -1.955 8.058 3.952 1.00 0.00 H new ATOM 0 HD2 LYS A 23 -3.777 7.711 1.539 1.00 0.00 H new ATOM 0 HD3 LYS A 23 -3.265 9.228 2.251 1.00 0.00 H new ATOM 0 HE2 LYS A 23 -1.474 7.185 0.876 1.00 0.00 H new ATOM 0 HE3 LYS A 23 -1.946 8.748 0.239 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 0.232 8.926 1.145 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 -0.812 9.777 2.180 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 -0.243 8.240 2.624 1.00 0.00 H new ATOM 311 N SER A 24 -5.515 5.632 2.543 1.00 0.00 N ATOM 312 CA SER A 24 -6.631 5.891 1.627 1.00 0.00 C ATOM 313 C SER A 24 -6.897 4.672 0.752 1.00 0.00 C ATOM 314 O SER A 24 -7.206 4.779 -0.433 1.00 0.00 O ATOM 315 CB SER A 24 -6.355 7.129 0.769 1.00 0.00 C ATOM 316 OG SER A 24 -6.092 8.261 1.584 1.00 0.00 O ATOM 0 H SER A 24 -5.741 5.785 3.526 1.00 0.00 H new ATOM 0 HA SER A 24 -7.524 6.087 2.221 1.00 0.00 H new ATOM 0 HB2 SER A 24 -5.503 6.941 0.115 1.00 0.00 H new ATOM 0 HB3 SER A 24 -7.212 7.330 0.126 1.00 0.00 H new ATOM 0 HG SER A 24 -5.917 9.040 1.015 1.00 0.00 H new ATOM 322 N LYS A 25 -6.768 3.519 1.386 1.00 0.00 N ATOM 323 CA LYS A 25 -6.972 2.220 0.753 1.00 0.00 C ATOM 324 C LYS A 25 -6.083 2.018 -0.479 1.00 0.00 C ATOM 325 O LYS A 25 -6.447 1.284 -1.400 1.00 0.00 O ATOM 326 CB LYS A 25 -8.449 2.000 0.400 1.00 0.00 C ATOM 327 CG LYS A 25 -9.347 1.839 1.622 1.00 0.00 C ATOM 328 CD LYS A 25 -8.725 0.904 2.650 1.00 0.00 C ATOM 329 CE LYS A 25 -9.693 0.551 3.769 1.00 0.00 C ATOM 330 NZ LYS A 25 -10.735 -0.408 3.321 1.00 0.00 N ATOM 0 H LYS A 25 -6.514 3.454 2.372 1.00 0.00 H new ATOM 0 HA LYS A 25 -6.676 1.469 1.486 1.00 0.00 H new ATOM 0 HB2 LYS A 25 -8.803 2.844 -0.193 1.00 0.00 H new ATOM 0 HB3 LYS A 25 -8.537 1.112 -0.226 1.00 0.00 H new ATOM 0 HG2 LYS A 25 -9.525 2.814 2.076 1.00 0.00 H new ATOM 0 HG3 LYS A 25 -10.317 1.449 1.314 1.00 0.00 H new ATOM 0 HD2 LYS A 25 -8.396 -0.010 2.155 1.00 0.00 H new ATOM 0 HD3 LYS A 25 -7.838 1.373 3.075 1.00 0.00 H new ATOM 0 HE2 LYS A 25 -9.140 0.122 4.605 1.00 0.00 H new ATOM 0 HE3 LYS A 25 -10.170 1.460 4.136 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 -11.333 -0.674 4.130 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 -11.323 0.036 2.587 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 -10.280 -1.258 2.932 1.00 0.00 H new ATOM 344 N VAL A 26 -4.902 2.629 -0.466 1.00 0.00 N ATOM 345 CA VAL A 26 -3.931 2.487 -1.549 1.00 0.00 C ATOM 346 C VAL A 26 -2.528 2.433 -0.951 1.00 0.00 C ATOM 347 O VAL A 26 -2.270 3.047 0.088 1.00 0.00 O ATOM 348 CB VAL A 26 -4.008 3.613 -2.617 1.00 0.00 C ATOM 349 CG1 VAL A 26 -5.323 3.550 -3.380 1.00 0.00 C ATOM 350 CG2 VAL A 26 -3.821 4.989 -1.999 1.00 0.00 C ATOM 0 H VAL A 26 -4.591 3.235 0.293 1.00 0.00 H new ATOM 0 HA VAL A 26 -4.173 1.562 -2.073 1.00 0.00 H new ATOM 0 HB VAL A 26 -3.190 3.448 -3.318 1.00 0.00 H new ATOM 0 HG11 VAL A 26 -5.352 4.348 -4.121 1.00 0.00 H new ATOM 0 HG12 VAL A 26 -5.407 2.586 -3.882 1.00 0.00 H new ATOM 0 HG13 VAL A 26 -6.153 3.670 -2.684 1.00 0.00 H new ATOM 0 HG21 VAL A 26 -3.881 5.749 -2.778 1.00 0.00 H new ATOM 0 HG22 VAL A 26 -4.602 5.165 -1.259 1.00 0.00 H new ATOM 0 HG23 VAL A 26 -2.845 5.041 -1.516 1.00 0.00 H new ATOM 360 N CYS A 27 -1.639 1.673 -1.567 1.00 0.00 N ATOM 361 CA CYS A 27 -0.289 1.531 -1.041 1.00 0.00 C ATOM 362 C CYS A 27 0.653 2.591 -1.585 1.00 0.00 C ATOM 363 O CYS A 27 0.656 2.899 -2.780 1.00 0.00 O ATOM 364 CB CYS A 27 0.267 0.152 -1.345 1.00 0.00 C ATOM 365 SG CYS A 27 -0.770 -1.211 -0.727 1.00 0.00 S ATOM 0 H CYS A 27 -1.823 1.149 -2.423 1.00 0.00 H new ATOM 0 HA CYS A 27 -0.359 1.664 0.039 1.00 0.00 H new ATOM 0 HB2 CYS A 27 0.384 0.047 -2.424 1.00 0.00 H new ATOM 0 HB3 CYS A 27 1.262 0.067 -0.907 1.00 0.00 H new ATOM 370 N TYR A 28 1.462 3.128 -0.688 1.00 0.00 N ATOM 371 CA TYR A 28 2.437 4.155 -1.024 1.00 0.00 C ATOM 372 C TYR A 28 3.736 3.949 -0.278 1.00 0.00 C ATOM 373 O TYR A 28 3.744 3.449 0.845 1.00 0.00 O ATOM 374 CB TYR A 28 1.909 5.544 -0.695 1.00 0.00 C ATOM 375 CG TYR A 28 1.218 6.216 -1.843 1.00 0.00 C ATOM 376 CD1 TYR A 28 -0.027 5.802 -2.285 1.00 0.00 C ATOM 377 CD2 TYR A 28 1.831 7.270 -2.492 1.00 0.00 C ATOM 378 CE1 TYR A 28 -0.643 6.426 -3.345 1.00 0.00 C ATOM 379 CE2 TYR A 28 1.227 7.899 -3.550 1.00 0.00 C ATOM 380 CZ TYR A 28 -0.012 7.476 -3.979 1.00 0.00 C ATOM 381 OH TYR A 28 -0.621 8.102 -5.040 1.00 0.00 O ATOM 0 H TYR A 28 1.462 2.864 0.297 1.00 0.00 H new ATOM 0 HA TYR A 28 2.617 4.074 -2.096 1.00 0.00 H new ATOM 0 HB2 TYR A 28 1.215 5.470 0.142 1.00 0.00 H new ATOM 0 HB3 TYR A 28 2.739 6.169 -0.366 1.00 0.00 H new ATOM 0 HD1 TYR A 28 -0.521 4.978 -1.791 1.00 0.00 H new ATOM 0 HD2 TYR A 28 2.803 7.604 -2.160 1.00 0.00 H new ATOM 0 HE1 TYR A 28 -1.615 6.096 -3.679 1.00 0.00 H new ATOM 0 HE2 TYR A 28 1.720 8.722 -4.045 1.00 0.00 H new ATOM 0 HH TYR A 28 -0.043 8.821 -5.371 1.00 0.00 H new ATOM 391 N ARG A 29 4.829 4.339 -0.904 1.00 0.00 N ATOM 392 CA ARG A 29 6.134 4.205 -0.298 1.00 0.00 C ATOM 393 C ARG A 29 7.080 5.254 -0.825 1.00 0.00 C ATOM 394 O ARG A 29 7.105 5.544 -2.013 1.00 0.00 O ATOM 395 CB ARG A 29 6.686 2.834 -0.565 1.00 0.00 C ATOM 396 CG ARG A 29 7.943 2.502 0.220 1.00 0.00 C ATOM 397 CD ARG A 29 8.426 1.087 -0.063 1.00 0.00 C ATOM 398 NE ARG A 29 8.540 0.811 -1.498 1.00 0.00 N ATOM 399 CZ ARG A 29 9.406 1.411 -2.320 1.00 0.00 C ATOM 400 NH1 ARG A 29 10.269 2.313 -1.856 1.00 0.00 N ATOM 401 NH2 ARG A 29 9.408 1.102 -3.614 1.00 0.00 N ATOM 0 H ARG A 29 4.836 4.753 -1.836 1.00 0.00 H new ATOM 0 HA ARG A 29 6.030 4.346 0.778 1.00 0.00 H new ATOM 0 HB2 ARG A 29 5.920 2.095 -0.331 1.00 0.00 H new ATOM 0 HB3 ARG A 29 6.902 2.743 -1.630 1.00 0.00 H new ATOM 0 HG2 ARG A 29 8.729 3.213 -0.035 1.00 0.00 H new ATOM 0 HG3 ARG A 29 7.746 2.613 1.286 1.00 0.00 H new ATOM 0 HD2 ARG A 29 9.396 0.936 0.411 1.00 0.00 H new ATOM 0 HD3 ARG A 29 7.736 0.374 0.388 1.00 0.00 H new ATOM 0 HE ARG A 29 7.914 0.112 -1.897 1.00 0.00 H new ATOM 0 HH11 ARG A 29 10.273 2.552 -0.864 1.00 0.00 H new ATOM 0 HH12 ARG A 29 10.926 2.765 -2.492 1.00 0.00 H new ATOM 0 HH21 ARG A 29 8.751 0.410 -3.974 1.00 0.00 H new ATOM 0 HH22 ARG A 29 10.067 1.557 -4.246 1.00 0.00 H new ATOM 415 N ASN A 30 7.848 5.800 0.085 1.00 0.00 N ATOM 416 CA ASN A 30 8.831 6.849 -0.219 1.00 0.00 C ATOM 417 C ASN A 30 8.199 7.966 -1.039 1.00 0.00 C ATOM 418 O ASN A 30 8.799 8.490 -1.973 1.00 0.00 O ATOM 419 CB ASN A 30 10.054 6.284 -0.957 1.00 0.00 C ATOM 420 CG ASN A 30 10.910 5.380 -0.090 1.00 0.00 C ATOM 421 OD1 ASN A 30 10.481 4.301 0.320 1.00 0.00 O ATOM 422 ND2 ASN A 30 12.132 5.808 0.188 1.00 0.00 N ATOM 0 H ASN A 30 7.820 5.537 1.070 1.00 0.00 H new ATOM 0 HA ASN A 30 9.169 7.258 0.733 1.00 0.00 H new ATOM 0 HB2 ASN A 30 9.717 5.726 -1.831 1.00 0.00 H new ATOM 0 HB3 ASN A 30 10.664 7.110 -1.322 1.00 0.00 H new ATOM 0 HD21 ASN A 30 12.754 5.237 0.760 1.00 0.00 H new ATOM 0 HD22 ASN A 30 12.451 6.708 -0.170 1.00 0.00 H new TER 429 ASN A 30