USER MOD reduce.3.24.130724 H: found=0, std=0, add=202, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 203 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 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 Single : A 1 GLY N :NH3+ 180:sc= -0.307 (180deg=-0.307) USER MOD Single : A 7 SER OG : rot 21:sc= 0.533 USER MOD Single : A 15 SER OG : rot -150:sc= 0.00396 USER MOD Single : A 16 SER OG : rot 180:sc= 0 USER MOD Single : A 21 SER OG : rot 180:sc= 0 USER MOD Single : A 23 LYS NZ :NH3+ -172:sc= -0.0171 (180deg=-0.125) USER MOD Single : A 24 SER OG : rot 27:sc= 0.411 USER MOD Single : A 25 LYS NZ :NH3+ -122:sc= 2.32 (180deg=-0.191) USER MOD Single : A 28 TYR OH : rot 180:sc= 0 USER MOD Single : A 30 ASN : amide:sc= -1.42 K(o=-1.4,f=-2!) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 6.714 8.547 -0.311 1.00 0.00 N ATOM 2 CA GLY A 1 5.888 9.673 -0.729 1.00 0.00 C ATOM 3 C GLY A 1 5.200 9.508 -2.081 1.00 0.00 C ATOM 4 O GLY A 1 4.517 10.424 -2.536 1.00 0.00 O ATOM 0 H2 GLY A 1 7.138 8.753 0.616 1.00 0.00 H new ATOM 0 HA2 GLY A 1 5.125 9.845 0.030 1.00 0.00 H new ATOM 0 HA3 GLY A 1 6.511 10.567 -0.763 1.00 0.00 H new ATOM 8 N ILE A 2 5.351 8.355 -2.721 1.00 0.00 N ATOM 9 CA ILE A 2 4.713 8.115 -4.014 1.00 0.00 C ATOM 10 C ILE A 2 4.028 6.756 -4.012 1.00 0.00 C ATOM 11 O ILE A 2 4.472 5.837 -3.335 1.00 0.00 O ATOM 12 CB ILE A 2 5.713 8.183 -5.198 1.00 0.00 C ATOM 13 CG1 ILE A 2 6.808 7.123 -5.052 1.00 0.00 C ATOM 14 CG2 ILE A 2 6.322 9.575 -5.307 1.00 0.00 C ATOM 15 CD1 ILE A 2 7.754 7.054 -6.234 1.00 0.00 C ATOM 0 H ILE A 2 5.906 7.574 -2.370 1.00 0.00 H new ATOM 0 HA ILE A 2 3.981 8.910 -4.156 1.00 0.00 H new ATOM 0 HB ILE A 2 5.164 7.976 -6.117 1.00 0.00 H new ATOM 0 HG12 ILE A 2 7.383 7.330 -4.150 1.00 0.00 H new ATOM 0 HG13 ILE A 2 6.341 6.148 -4.915 1.00 0.00 H new ATOM 0 HG21 ILE A 2 7.021 9.602 -6.143 1.00 0.00 H new ATOM 0 HG22 ILE A 2 5.531 10.306 -5.471 1.00 0.00 H new ATOM 0 HG23 ILE A 2 6.851 9.814 -4.384 1.00 0.00 H new ATOM 0 HD11 ILE A 2 8.501 6.281 -6.057 1.00 0.00 H new ATOM 0 HD12 ILE A 2 7.192 6.816 -7.137 1.00 0.00 H new ATOM 0 HD13 ILE A 2 8.250 8.016 -6.359 1.00 0.00 H new ATOM 27 N PRO A 3 2.925 6.603 -4.746 1.00 0.00 N ATOM 28 CA PRO A 3 2.190 5.339 -4.794 1.00 0.00 C ATOM 29 C PRO A 3 3.033 4.191 -5.347 1.00 0.00 C ATOM 30 O PRO A 3 3.873 4.389 -6.223 1.00 0.00 O ATOM 31 CB PRO A 3 1.007 5.633 -5.724 1.00 0.00 C ATOM 32 CG PRO A 3 1.402 6.852 -6.489 1.00 0.00 C ATOM 33 CD PRO A 3 2.296 7.641 -5.576 1.00 0.00 C ATOM 0 HA PRO A 3 1.889 5.015 -3.798 1.00 0.00 H new ATOM 0 HB2 PRO A 3 0.814 4.794 -6.393 1.00 0.00 H new ATOM 0 HB3 PRO A 3 0.093 5.804 -5.156 1.00 0.00 H new ATOM 0 HG2 PRO A 3 1.922 6.584 -7.409 1.00 0.00 H new ATOM 0 HG3 PRO A 3 0.526 7.434 -6.776 1.00 0.00 H new ATOM 0 HD2 PRO A 3 3.036 8.215 -6.134 1.00 0.00 H new ATOM 0 HD3 PRO A 3 1.730 8.351 -4.973 1.00 0.00 H new ATOM 41 N CYS A 4 2.805 2.994 -4.826 1.00 0.00 N ATOM 42 CA CYS A 4 3.553 1.822 -5.273 1.00 0.00 C ATOM 43 C CYS A 4 2.917 1.231 -6.527 1.00 0.00 C ATOM 44 O CYS A 4 3.611 0.954 -7.504 1.00 0.00 O ATOM 45 CB CYS A 4 3.602 0.755 -4.176 1.00 0.00 C ATOM 46 SG CYS A 4 4.606 1.211 -2.728 1.00 0.00 S ATOM 0 H CYS A 4 2.114 2.807 -4.099 1.00 0.00 H new ATOM 0 HA CYS A 4 4.570 2.142 -5.500 1.00 0.00 H new ATOM 0 HB2 CYS A 4 2.585 0.544 -3.846 1.00 0.00 H new ATOM 0 HB3 CYS A 4 3.997 -0.168 -4.601 1.00 0.00 H new ATOM 51 N GLY A 5 1.604 1.049 -6.507 1.00 0.00 N ATOM 52 CA GLY A 5 0.926 0.508 -7.664 1.00 0.00 C ATOM 53 C GLY A 5 -0.289 -0.299 -7.287 1.00 0.00 C ATOM 54 O GLY A 5 -1.361 -0.134 -7.861 1.00 0.00 O ATOM 0 H GLY A 5 1.000 1.265 -5.714 1.00 0.00 H new ATOM 0 HA2 GLY A 5 0.628 1.324 -8.323 1.00 0.00 H new ATOM 0 HA3 GLY A 5 1.617 -0.120 -8.227 1.00 0.00 H new ATOM 77 N SER A 7 -3.311 -1.735 -4.745 1.00 0.00 N ATOM 78 CA SER A 7 -4.255 -1.163 -3.809 1.00 0.00 C ATOM 79 C SER A 7 -4.091 -1.805 -2.440 1.00 0.00 C ATOM 80 O SER A 7 -3.294 -2.724 -2.255 1.00 0.00 O ATOM 81 CB SER A 7 -5.680 -1.366 -4.314 1.00 0.00 C ATOM 82 OG SER A 7 -5.726 -1.307 -5.729 1.00 0.00 O ATOM 0 HA SER A 7 -4.059 -0.094 -3.722 1.00 0.00 H new ATOM 0 HB2 SER A 7 -6.057 -2.330 -3.973 1.00 0.00 H new ATOM 0 HB3 SER A 7 -6.332 -0.601 -3.892 1.00 0.00 H new ATOM 0 HG SER A 7 -4.834 -1.486 -6.093 1.00 0.00 H new ATOM 88 N CYS A 8 -4.858 -1.313 -1.496 1.00 0.00 N ATOM 89 CA CYS A 8 -4.831 -1.806 -0.131 1.00 0.00 C ATOM 90 C CYS A 8 -6.234 -1.677 0.462 1.00 0.00 C ATOM 91 O CYS A 8 -6.435 -1.180 1.574 1.00 0.00 O ATOM 92 CB CYS A 8 -3.783 -1.019 0.677 1.00 0.00 C ATOM 93 SG CYS A 8 -3.708 -1.423 2.459 1.00 0.00 S ATOM 0 H CYS A 8 -5.523 -0.555 -1.650 1.00 0.00 H new ATOM 0 HA CYS A 8 -4.544 -2.857 -0.100 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -2.801 -1.198 0.239 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -3.991 0.046 0.571 1.00 0.00 H new ATOM 98 N VAL A 9 -7.217 -2.112 -0.321 1.00 0.00 N ATOM 99 CA VAL A 9 -8.613 -2.042 0.086 1.00 0.00 C ATOM 100 C VAL A 9 -8.924 -3.100 1.133 1.00 0.00 C ATOM 101 O VAL A 9 -9.277 -2.780 2.269 1.00 0.00 O ATOM 102 CB VAL A 9 -9.563 -2.210 -1.118 1.00 0.00 C ATOM 103 CG1 VAL A 9 -11.006 -1.957 -0.705 1.00 0.00 C ATOM 104 CG2 VAL A 9 -9.159 -1.283 -2.255 1.00 0.00 C ATOM 0 H VAL A 9 -7.069 -2.518 -1.245 1.00 0.00 H new ATOM 0 HA VAL A 9 -8.774 -1.054 0.517 1.00 0.00 H new ATOM 0 HB VAL A 9 -9.485 -3.238 -1.472 1.00 0.00 H new ATOM 0 HG11 VAL A 9 -11.659 -2.081 -1.569 1.00 0.00 H new ATOM 0 HG12 VAL A 9 -11.292 -2.667 0.071 1.00 0.00 H new ATOM 0 HG13 VAL A 9 -11.102 -0.942 -0.320 1.00 0.00 H new ATOM 0 HG21 VAL A 9 -9.842 -1.417 -3.094 1.00 0.00 H new ATOM 0 HG22 VAL A 9 -9.202 -0.249 -1.914 1.00 0.00 H new ATOM 0 HG23 VAL A 9 -8.143 -1.518 -2.573 1.00 0.00 H new ATOM 114 N TRP A 10 -8.775 -4.353 0.748 1.00 0.00 N ATOM 115 CA TRP A 10 -9.024 -5.466 1.655 1.00 0.00 C ATOM 116 C TRP A 10 -7.719 -5.933 2.284 1.00 0.00 C ATOM 117 O TRP A 10 -7.582 -5.962 3.504 1.00 0.00 O ATOM 118 CB TRP A 10 -9.696 -6.634 0.923 1.00 0.00 C ATOM 119 CG TRP A 10 -11.110 -6.356 0.505 1.00 0.00 C ATOM 120 CD1 TRP A 10 -11.535 -5.434 -0.408 1.00 0.00 C ATOM 121 CD2 TRP A 10 -12.290 -7.008 0.994 1.00 0.00 C ATOM 122 NE1 TRP A 10 -12.904 -5.475 -0.519 1.00 0.00 N ATOM 123 CE2 TRP A 10 -13.390 -6.432 0.331 1.00 0.00 C ATOM 124 CE3 TRP A 10 -12.521 -8.024 1.927 1.00 0.00 C ATOM 125 CZ2 TRP A 10 -14.700 -6.837 0.573 1.00 0.00 C ATOM 126 CZ3 TRP A 10 -13.823 -8.426 2.165 1.00 0.00 C ATOM 127 CH2 TRP A 10 -14.898 -7.833 1.490 1.00 0.00 C ATOM 0 H TRP A 10 -8.482 -4.630 -0.189 1.00 0.00 H new ATOM 0 HA TRP A 10 -9.697 -5.118 2.438 1.00 0.00 H new ATOM 0 HB2 TRP A 10 -9.108 -6.883 0.039 1.00 0.00 H new ATOM 0 HB3 TRP A 10 -9.684 -7.511 1.570 1.00 0.00 H new ATOM 0 HD1 TRP A 10 -10.889 -4.769 -0.962 1.00 0.00 H new ATOM 0 HE1 TRP A 10 -13.467 -4.888 -1.135 1.00 0.00 H new ATOM 0 HE3 TRP A 10 -11.698 -8.486 2.452 1.00 0.00 H new ATOM 0 HZ2 TRP A 10 -15.531 -6.381 0.055 1.00 0.00 H new ATOM 0 HZ3 TRP A 10 -14.014 -9.210 2.883 1.00 0.00 H new ATOM 0 HH2 TRP A 10 -15.903 -8.169 1.698 1.00 0.00 H new ATOM 138 N ILE A 11 -6.762 -6.289 1.437 1.00 0.00 N ATOM 139 CA ILE A 11 -5.462 -6.748 1.899 1.00 0.00 C ATOM 140 C ILE A 11 -4.628 -5.567 2.385 1.00 0.00 C ATOM 141 O ILE A 11 -4.413 -4.606 1.645 1.00 0.00 O ATOM 142 CB ILE A 11 -4.699 -7.493 0.778 1.00 0.00 C ATOM 143 CG1 ILE A 11 -5.524 -8.683 0.269 1.00 0.00 C ATOM 144 CG2 ILE A 11 -3.333 -7.959 1.266 1.00 0.00 C ATOM 145 CD1 ILE A 11 -5.846 -9.711 1.336 1.00 0.00 C ATOM 0 H ILE A 11 -6.864 -6.268 0.422 1.00 0.00 H new ATOM 0 HA ILE A 11 -5.628 -7.441 2.724 1.00 0.00 H new ATOM 0 HB ILE A 11 -4.544 -6.799 -0.048 1.00 0.00 H new ATOM 0 HG12 ILE A 11 -6.456 -8.311 -0.155 1.00 0.00 H new ATOM 0 HG13 ILE A 11 -4.979 -9.171 -0.539 1.00 0.00 H new ATOM 0 HG21 ILE A 11 -2.817 -8.480 0.460 1.00 0.00 H new ATOM 0 HG22 ILE A 11 -2.744 -7.096 1.576 1.00 0.00 H new ATOM 0 HG23 ILE A 11 -3.460 -8.635 2.112 1.00 0.00 H new ATOM 0 HD11 ILE A 11 -6.431 -10.520 0.897 1.00 0.00 H new ATOM 0 HD12 ILE A 11 -4.919 -10.114 1.745 1.00 0.00 H new ATOM 0 HD13 ILE A 11 -6.420 -9.240 2.134 1.00 0.00 H new ATOM 157 N PRO A 12 -4.158 -5.618 3.639 1.00 0.00 N ATOM 158 CA PRO A 12 -3.351 -4.548 4.220 1.00 0.00 C ATOM 159 C PRO A 12 -1.929 -4.532 3.671 1.00 0.00 C ATOM 160 O PRO A 12 -1.254 -5.563 3.602 1.00 0.00 O ATOM 161 CB PRO A 12 -3.349 -4.875 5.710 1.00 0.00 C ATOM 162 CG PRO A 12 -3.502 -6.353 5.761 1.00 0.00 C ATOM 163 CD PRO A 12 -4.380 -6.720 4.594 1.00 0.00 C ATOM 0 HA PRO A 12 -3.753 -3.561 3.989 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -2.423 -4.554 6.187 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -4.165 -4.372 6.229 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -2.533 -6.848 5.691 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -3.953 -6.666 6.702 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -4.100 -7.683 4.168 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -5.427 -6.793 4.887 1.00 0.00 H new ATOM 171 N CYS A 13 -1.481 -3.356 3.288 1.00 0.00 N ATOM 172 CA CYS A 13 -0.146 -3.185 2.745 1.00 0.00 C ATOM 173 C CYS A 13 0.844 -2.926 3.869 1.00 0.00 C ATOM 174 O CYS A 13 1.311 -1.802 4.062 1.00 0.00 O ATOM 175 CB CYS A 13 -0.118 -2.035 1.738 1.00 0.00 C ATOM 176 SG CYS A 13 0.969 -2.326 0.311 1.00 0.00 S ATOM 0 H CYS A 13 -2.026 -2.495 3.343 1.00 0.00 H new ATOM 0 HA CYS A 13 0.139 -4.101 2.227 1.00 0.00 H new ATOM 0 HB2 CYS A 13 -1.131 -1.856 1.379 1.00 0.00 H new ATOM 0 HB3 CYS A 13 0.205 -1.127 2.248 1.00 0.00 H new ATOM 181 N ILE A 14 1.143 -3.973 4.620 1.00 0.00 N ATOM 182 CA ILE A 14 2.069 -3.870 5.735 1.00 0.00 C ATOM 183 C ILE A 14 3.489 -4.110 5.248 1.00 0.00 C ATOM 184 O ILE A 14 4.427 -3.433 5.665 1.00 0.00 O ATOM 185 CB ILE A 14 1.724 -4.882 6.852 1.00 0.00 C ATOM 186 CG1 ILE A 14 0.267 -4.707 7.292 1.00 0.00 C ATOM 187 CG2 ILE A 14 2.664 -4.710 8.040 1.00 0.00 C ATOM 188 CD1 ILE A 14 -0.191 -5.727 8.312 1.00 0.00 C ATOM 0 H ILE A 14 0.757 -4.906 4.477 1.00 0.00 H new ATOM 0 HA ILE A 14 1.985 -2.866 6.150 1.00 0.00 H new ATOM 0 HB ILE A 14 1.851 -5.890 6.458 1.00 0.00 H new ATOM 0 HG12 ILE A 14 0.141 -3.708 7.709 1.00 0.00 H new ATOM 0 HG13 ILE A 14 -0.377 -4.770 6.415 1.00 0.00 H new ATOM 0 HG21 ILE A 14 2.406 -5.431 8.816 1.00 0.00 H new ATOM 0 HG22 ILE A 14 3.692 -4.877 7.718 1.00 0.00 H new ATOM 0 HG23 ILE A 14 2.567 -3.699 8.437 1.00 0.00 H new ATOM 0 HD11 ILE A 14 -1.232 -5.538 8.574 1.00 0.00 H new ATOM 0 HD12 ILE A 14 -0.099 -6.728 7.892 1.00 0.00 H new ATOM 0 HD13 ILE A 14 0.428 -5.650 9.206 1.00 0.00 H new ATOM 200 N SER A 15 3.620 -5.084 4.358 1.00 0.00 N ATOM 201 CA SER A 15 4.905 -5.463 3.752 1.00 0.00 C ATOM 202 C SER A 15 6.007 -5.729 4.787 1.00 0.00 C ATOM 203 O SER A 15 7.168 -5.892 4.422 1.00 0.00 O ATOM 204 CB SER A 15 5.364 -4.374 2.780 1.00 0.00 C ATOM 205 OG SER A 15 4.358 -4.089 1.820 1.00 0.00 O ATOM 0 H SER A 15 2.834 -5.644 4.028 1.00 0.00 H new ATOM 0 HA SER A 15 4.736 -6.400 3.221 1.00 0.00 H new ATOM 0 HB2 SER A 15 5.610 -3.468 3.334 1.00 0.00 H new ATOM 0 HB3 SER A 15 6.274 -4.695 2.273 1.00 0.00 H new ATOM 0 HG SER A 15 4.777 -3.797 0.984 1.00 0.00 H new ATOM 211 N SER A 16 5.634 -5.743 6.065 1.00 0.00 N ATOM 212 CA SER A 16 6.570 -5.962 7.164 1.00 0.00 C ATOM 213 C SER A 16 7.576 -4.816 7.248 1.00 0.00 C ATOM 214 O SER A 16 8.729 -5.010 7.628 1.00 0.00 O ATOM 215 CB SER A 16 7.286 -7.307 7.003 1.00 0.00 C ATOM 216 OG SER A 16 6.349 -8.362 6.847 1.00 0.00 O ATOM 0 H SER A 16 4.670 -5.602 6.368 1.00 0.00 H new ATOM 0 HA SER A 16 6.007 -5.988 8.097 1.00 0.00 H new ATOM 0 HB2 SER A 16 7.947 -7.271 6.137 1.00 0.00 H new ATOM 0 HB3 SER A 16 7.913 -7.497 7.874 1.00 0.00 H new ATOM 0 HG SER A 16 6.827 -9.211 6.744 1.00 0.00 H new ATOM 222 N ALA A 17 7.104 -3.618 6.892 1.00 0.00 N ATOM 223 CA ALA A 17 7.915 -2.400 6.916 1.00 0.00 C ATOM 224 C ALA A 17 9.181 -2.544 6.079 1.00 0.00 C ATOM 225 O ALA A 17 10.266 -2.129 6.488 1.00 0.00 O ATOM 226 CB ALA A 17 8.249 -2.000 8.348 1.00 0.00 C ATOM 0 H ALA A 17 6.145 -3.466 6.578 1.00 0.00 H new ATOM 0 HA ALA A 17 7.321 -1.604 6.467 1.00 0.00 H new ATOM 0 HB1 ALA A 17 8.852 -1.092 8.341 1.00 0.00 H new ATOM 0 HB2 ALA A 17 7.327 -1.818 8.900 1.00 0.00 H new ATOM 0 HB3 ALA A 17 8.807 -2.803 8.829 1.00 0.00 H new ATOM 232 N ILE A 18 9.027 -3.120 4.899 1.00 0.00 N ATOM 233 CA ILE A 18 10.148 -3.314 3.991 1.00 0.00 C ATOM 234 C ILE A 18 9.635 -3.520 2.557 1.00 0.00 C ATOM 235 O ILE A 18 10.110 -4.368 1.802 1.00 0.00 O ATOM 236 CB ILE A 18 11.052 -4.492 4.455 1.00 0.00 C ATOM 237 CG1 ILE A 18 12.349 -4.545 3.634 1.00 0.00 C ATOM 238 CG2 ILE A 18 10.311 -5.823 4.389 1.00 0.00 C ATOM 239 CD1 ILE A 18 13.321 -5.610 4.097 1.00 0.00 C ATOM 0 H ILE A 18 8.134 -3.463 4.545 1.00 0.00 H new ATOM 0 HA ILE A 18 10.767 -2.417 4.004 1.00 0.00 H new ATOM 0 HB ILE A 18 11.317 -4.313 5.497 1.00 0.00 H new ATOM 0 HG12 ILE A 18 12.099 -4.724 2.588 1.00 0.00 H new ATOM 0 HG13 ILE A 18 12.839 -3.573 3.683 1.00 0.00 H new ATOM 0 HG21 ILE A 18 10.972 -6.624 4.720 1.00 0.00 H new ATOM 0 HG22 ILE A 18 9.435 -5.784 5.037 1.00 0.00 H new ATOM 0 HG23 ILE A 18 9.996 -6.013 3.363 1.00 0.00 H new ATOM 0 HD11 ILE A 18 14.212 -5.587 3.470 1.00 0.00 H new ATOM 0 HD12 ILE A 18 13.601 -5.421 5.133 1.00 0.00 H new ATOM 0 HD13 ILE A 18 12.850 -6.590 4.022 1.00 0.00 H new ATOM 251 N GLY A 19 8.659 -2.705 2.180 1.00 0.00 N ATOM 252 CA GLY A 19 8.098 -2.785 0.848 1.00 0.00 C ATOM 253 C GLY A 19 7.263 -1.570 0.515 1.00 0.00 C ATOM 254 O GLY A 19 7.682 -0.723 -0.272 1.00 0.00 O ATOM 0 H GLY A 19 8.245 -1.988 2.776 1.00 0.00 H new ATOM 0 HA2 GLY A 19 8.903 -2.883 0.120 1.00 0.00 H new ATOM 0 HA3 GLY A 19 7.484 -3.682 0.766 1.00 0.00 H new ATOM 258 N CYS A 20 6.093 -1.477 1.131 1.00 0.00 N ATOM 259 CA CYS A 20 5.185 -0.354 0.921 1.00 0.00 C ATOM 260 C CYS A 20 4.329 -0.141 2.160 1.00 0.00 C ATOM 261 O CYS A 20 4.156 -1.051 2.969 1.00 0.00 O ATOM 262 CB CYS A 20 4.273 -0.585 -0.293 1.00 0.00 C ATOM 263 SG CYS A 20 5.129 -0.573 -1.907 1.00 0.00 S ATOM 0 H CYS A 20 5.745 -2.175 1.789 1.00 0.00 H new ATOM 0 HA CYS A 20 5.792 0.531 0.730 1.00 0.00 H new ATOM 0 HB2 CYS A 20 3.767 -1.543 -0.173 1.00 0.00 H new ATOM 0 HB3 CYS A 20 3.501 0.184 -0.301 1.00 0.00 H new ATOM 268 N SER A 21 3.802 1.061 2.302 1.00 0.00 N ATOM 269 CA SER A 21 2.959 1.402 3.433 1.00 0.00 C ATOM 270 C SER A 21 1.551 1.723 2.946 1.00 0.00 C ATOM 271 O SER A 21 1.374 2.477 1.988 1.00 0.00 O ATOM 272 CB SER A 21 3.546 2.600 4.179 1.00 0.00 C ATOM 273 OG SER A 21 4.910 2.382 4.491 1.00 0.00 O ATOM 0 H SER A 21 3.945 1.824 1.641 1.00 0.00 H new ATOM 0 HA SER A 21 2.913 0.553 4.116 1.00 0.00 H new ATOM 0 HB2 SER A 21 3.447 3.498 3.568 1.00 0.00 H new ATOM 0 HB3 SER A 21 2.982 2.774 5.096 1.00 0.00 H new ATOM 0 HG SER A 21 5.265 3.162 4.966 1.00 0.00 H new ATOM 279 N CYS A 22 0.555 1.138 3.594 1.00 0.00 N ATOM 280 CA CYS A 22 -0.833 1.358 3.215 1.00 0.00 C ATOM 281 C CYS A 22 -1.257 2.791 3.517 1.00 0.00 C ATOM 282 O CYS A 22 -0.978 3.326 4.594 1.00 0.00 O ATOM 283 CB CYS A 22 -1.746 0.370 3.946 1.00 0.00 C ATOM 284 SG CYS A 22 -3.480 0.378 3.372 1.00 0.00 S ATOM 0 H CYS A 22 0.682 0.507 4.385 1.00 0.00 H new ATOM 0 HA CYS A 22 -0.924 1.193 2.141 1.00 0.00 H new ATOM 0 HB2 CYS A 22 -1.342 -0.635 3.828 1.00 0.00 H new ATOM 0 HB3 CYS A 22 -1.728 0.598 5.012 1.00 0.00 H new ATOM 289 N LYS A 23 -1.923 3.411 2.556 1.00 0.00 N ATOM 290 CA LYS A 23 -2.389 4.778 2.692 1.00 0.00 C ATOM 291 C LYS A 23 -3.564 5.000 1.750 1.00 0.00 C ATOM 292 O LYS A 23 -3.469 4.699 0.564 1.00 0.00 O ATOM 293 CB LYS A 23 -1.255 5.754 2.376 1.00 0.00 C ATOM 294 CG LYS A 23 -1.548 7.192 2.775 1.00 0.00 C ATOM 295 CD LYS A 23 -0.345 8.093 2.534 1.00 0.00 C ATOM 296 CE LYS A 23 0.887 7.602 3.283 1.00 0.00 C ATOM 297 NZ LYS A 23 0.651 7.506 4.751 1.00 0.00 N ATOM 0 H LYS A 23 -2.155 2.980 1.661 1.00 0.00 H new ATOM 0 HA LYS A 23 -2.714 4.955 3.717 1.00 0.00 H new ATOM 0 HB2 LYS A 23 -0.351 5.423 2.887 1.00 0.00 H new ATOM 0 HB3 LYS A 23 -1.047 5.720 1.307 1.00 0.00 H new ATOM 0 HG2 LYS A 23 -2.401 7.562 2.206 1.00 0.00 H new ATOM 0 HG3 LYS A 23 -1.827 7.229 3.828 1.00 0.00 H new ATOM 0 HD2 LYS A 23 -0.129 8.134 1.466 1.00 0.00 H new ATOM 0 HD3 LYS A 23 -0.582 9.109 2.850 1.00 0.00 H new ATOM 0 HE2 LYS A 23 1.178 6.624 2.899 1.00 0.00 H new ATOM 0 HE3 LYS A 23 1.719 8.280 3.094 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 1.549 7.300 5.234 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 0.268 8.408 5.101 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 -0.029 6.743 4.944 1.00 0.00 H new ATOM 311 N SER A 24 -4.673 5.500 2.295 1.00 0.00 N ATOM 312 CA SER A 24 -5.899 5.749 1.523 1.00 0.00 C ATOM 313 C SER A 24 -6.296 4.527 0.696 1.00 0.00 C ATOM 314 O SER A 24 -6.681 4.633 -0.465 1.00 0.00 O ATOM 315 CB SER A 24 -5.768 7.010 0.647 1.00 0.00 C ATOM 316 OG SER A 24 -4.515 7.072 -0.012 1.00 0.00 O ATOM 0 H SER A 24 -4.751 5.745 3.282 1.00 0.00 H new ATOM 0 HA SER A 24 -6.703 5.933 2.236 1.00 0.00 H new ATOM 0 HB2 SER A 24 -6.568 7.021 -0.093 1.00 0.00 H new ATOM 0 HB3 SER A 24 -5.895 7.897 1.267 1.00 0.00 H new ATOM 0 HG SER A 24 -4.170 6.164 -0.145 1.00 0.00 H new ATOM 322 N LYS A 25 -6.195 3.367 1.340 1.00 0.00 N ATOM 323 CA LYS A 25 -6.531 2.075 0.734 1.00 0.00 C ATOM 324 C LYS A 25 -5.709 1.785 -0.525 1.00 0.00 C ATOM 325 O LYS A 25 -6.161 1.078 -1.428 1.00 0.00 O ATOM 326 CB LYS A 25 -8.032 1.989 0.440 1.00 0.00 C ATOM 327 CG LYS A 25 -8.785 1.098 1.419 1.00 0.00 C ATOM 328 CD LYS A 25 -8.542 1.513 2.862 1.00 0.00 C ATOM 329 CE LYS A 25 -8.997 0.436 3.837 1.00 0.00 C ATOM 330 NZ LYS A 25 -8.193 -0.814 3.708 1.00 0.00 N ATOM 0 H LYS A 25 -5.875 3.293 2.306 1.00 0.00 H new ATOM 0 HA LYS A 25 -6.272 1.305 1.461 1.00 0.00 H new ATOM 0 HB2 LYS A 25 -8.459 2.991 0.468 1.00 0.00 H new ATOM 0 HB3 LYS A 25 -8.176 1.610 -0.572 1.00 0.00 H new ATOM 0 HG2 LYS A 25 -9.853 1.142 1.203 1.00 0.00 H new ATOM 0 HG3 LYS A 25 -8.474 0.062 1.281 1.00 0.00 H new ATOM 0 HD2 LYS A 25 -7.481 1.714 3.010 1.00 0.00 H new ATOM 0 HD3 LYS A 25 -9.074 2.441 3.069 1.00 0.00 H new ATOM 0 HE2 LYS A 25 -8.918 0.814 4.856 1.00 0.00 H new ATOM 0 HE3 LYS A 25 -10.049 0.210 3.662 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 -8.824 -1.611 3.488 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 -7.497 -0.702 2.943 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 -7.697 -1.001 4.603 1.00 0.00 H new ATOM 344 N VAL A 26 -4.489 2.307 -0.554 1.00 0.00 N ATOM 345 CA VAL A 26 -3.561 2.106 -1.663 1.00 0.00 C ATOM 346 C VAL A 26 -2.152 1.985 -1.086 1.00 0.00 C ATOM 347 O VAL A 26 -1.890 2.498 0.000 1.00 0.00 O ATOM 348 CB VAL A 26 -3.602 3.282 -2.682 1.00 0.00 C ATOM 349 CG1 VAL A 26 -2.693 3.011 -3.875 1.00 0.00 C ATOM 350 CG2 VAL A 26 -5.020 3.553 -3.162 1.00 0.00 C ATOM 0 H VAL A 26 -4.112 2.886 0.196 1.00 0.00 H new ATOM 0 HA VAL A 26 -3.850 1.202 -2.199 1.00 0.00 H new ATOM 0 HB VAL A 26 -3.239 4.168 -2.161 1.00 0.00 H new ATOM 0 HG11 VAL A 26 -2.743 3.850 -4.569 1.00 0.00 H new ATOM 0 HG12 VAL A 26 -1.667 2.887 -3.530 1.00 0.00 H new ATOM 0 HG13 VAL A 26 -3.018 2.102 -4.381 1.00 0.00 H new ATOM 0 HG21 VAL A 26 -5.012 4.380 -3.872 1.00 0.00 H new ATOM 0 HG22 VAL A 26 -5.416 2.661 -3.648 1.00 0.00 H new ATOM 0 HG23 VAL A 26 -5.649 3.812 -2.310 1.00 0.00 H new ATOM 360 N CYS A 27 -1.247 1.316 -1.777 1.00 0.00 N ATOM 361 CA CYS A 27 0.108 1.178 -1.265 1.00 0.00 C ATOM 362 C CYS A 27 0.951 2.362 -1.695 1.00 0.00 C ATOM 363 O CYS A 27 0.885 2.802 -2.846 1.00 0.00 O ATOM 364 CB CYS A 27 0.763 -0.108 -1.738 1.00 0.00 C ATOM 365 SG CYS A 27 -0.120 -1.619 -1.247 1.00 0.00 S ATOM 0 H CYS A 27 -1.418 0.867 -2.677 1.00 0.00 H new ATOM 0 HA CYS A 27 0.043 1.144 -0.177 1.00 0.00 H new ATOM 0 HB2 CYS A 27 0.842 -0.084 -2.825 1.00 0.00 H new ATOM 0 HB3 CYS A 27 1.779 -0.151 -1.346 1.00 0.00 H new ATOM 370 N TYR A 28 1.731 2.874 -0.764 1.00 0.00 N ATOM 371 CA TYR A 28 2.587 4.023 -1.015 1.00 0.00 C ATOM 372 C TYR A 28 3.994 3.788 -0.508 1.00 0.00 C ATOM 373 O TYR A 28 4.214 2.995 0.405 1.00 0.00 O ATOM 374 CB TYR A 28 2.022 5.272 -0.354 1.00 0.00 C ATOM 375 CG TYR A 28 1.098 6.060 -1.239 1.00 0.00 C ATOM 376 CD1 TYR A 28 -0.098 5.523 -1.690 1.00 0.00 C ATOM 377 CD2 TYR A 28 1.437 7.339 -1.642 1.00 0.00 C ATOM 378 CE1 TYR A 28 -0.929 6.242 -2.519 1.00 0.00 C ATOM 379 CE2 TYR A 28 0.613 8.068 -2.466 1.00 0.00 C ATOM 380 CZ TYR A 28 -0.572 7.516 -2.906 1.00 0.00 C ATOM 381 OH TYR A 28 -1.398 8.237 -3.734 1.00 0.00 O ATOM 0 H TYR A 28 1.791 2.509 0.186 1.00 0.00 H new ATOM 0 HA TYR A 28 2.622 4.166 -2.095 1.00 0.00 H new ATOM 0 HB2 TYR A 28 1.486 4.983 0.550 1.00 0.00 H new ATOM 0 HB3 TYR A 28 2.847 5.913 -0.044 1.00 0.00 H new ATOM 0 HD1 TYR A 28 -0.382 4.526 -1.386 1.00 0.00 H new ATOM 0 HD2 TYR A 28 2.366 7.773 -1.303 1.00 0.00 H new ATOM 0 HE1 TYR A 28 -1.856 5.810 -2.865 1.00 0.00 H new ATOM 0 HE2 TYR A 28 0.892 9.067 -2.767 1.00 0.00 H new ATOM 0 HH TYR A 28 -1.000 9.115 -3.909 1.00 0.00 H new ATOM 391 N ARG A 29 4.940 4.479 -1.115 1.00 0.00 N ATOM 392 CA ARG A 29 6.329 4.355 -0.748 1.00 0.00 C ATOM 393 C ARG A 29 7.069 5.634 -1.036 1.00 0.00 C ATOM 394 O ARG A 29 6.890 6.241 -2.075 1.00 0.00 O ATOM 395 CB ARG A 29 6.948 3.223 -1.516 1.00 0.00 C ATOM 396 CG ARG A 29 8.366 2.866 -1.109 1.00 0.00 C ATOM 397 CD ARG A 29 8.823 1.606 -1.821 1.00 0.00 C ATOM 398 NE ARG A 29 8.563 1.665 -3.260 1.00 0.00 N ATOM 399 CZ ARG A 29 8.639 0.611 -4.073 1.00 0.00 C ATOM 400 NH1 ARG A 29 8.925 -0.591 -3.581 1.00 0.00 N ATOM 401 NH2 ARG A 29 8.399 0.757 -5.373 1.00 0.00 N ATOM 0 H ARG A 29 4.764 5.138 -1.873 1.00 0.00 H new ATOM 0 HA ARG A 29 6.395 4.152 0.321 1.00 0.00 H new ATOM 0 HB2 ARG A 29 6.320 2.340 -1.399 1.00 0.00 H new ATOM 0 HB3 ARG A 29 6.945 3.479 -2.576 1.00 0.00 H new ATOM 0 HG2 ARG A 29 9.038 3.690 -1.349 1.00 0.00 H new ATOM 0 HG3 ARG A 29 8.415 2.719 -0.030 1.00 0.00 H new ATOM 0 HD2 ARG A 29 9.890 1.460 -1.651 1.00 0.00 H new ATOM 0 HD3 ARG A 29 8.311 0.743 -1.395 1.00 0.00 H new ATOM 0 HE ARG A 29 8.309 2.566 -3.665 1.00 0.00 H new ATOM 0 HH11 ARG A 29 9.086 -0.707 -2.581 1.00 0.00 H new ATOM 0 HH12 ARG A 29 8.983 -1.397 -4.204 1.00 0.00 H new ATOM 0 HH21 ARG A 29 8.157 1.675 -5.747 1.00 0.00 H new ATOM 0 HH22 ARG A 29 8.457 -0.049 -5.996 1.00 0.00 H new ATOM 415 N ASN A 30 7.888 6.004 -0.084 1.00 0.00 N ATOM 416 CA ASN A 30 8.717 7.222 -0.125 1.00 0.00 C ATOM 417 C ASN A 30 7.973 8.432 -0.699 1.00 0.00 C ATOM 418 O ASN A 30 8.537 9.253 -1.417 1.00 0.00 O ATOM 419 CB ASN A 30 10.069 6.993 -0.840 1.00 0.00 C ATOM 420 CG ASN A 30 9.959 6.503 -2.276 1.00 0.00 C ATOM 421 OD1 ASN A 30 9.397 7.165 -3.138 1.00 0.00 O ATOM 422 ND2 ASN A 30 10.525 5.334 -2.544 1.00 0.00 N ATOM 0 H ASN A 30 8.013 5.464 0.772 1.00 0.00 H new ATOM 0 HA ASN A 30 8.940 7.459 0.915 1.00 0.00 H new ATOM 0 HB2 ASN A 30 10.630 7.927 -0.832 1.00 0.00 H new ATOM 0 HB3 ASN A 30 10.648 6.268 -0.268 1.00 0.00 H new ATOM 0 HD21 ASN A 30 10.500 4.961 -3.493 1.00 0.00 H new ATOM 0 HD22 ASN A 30 10.985 4.808 -1.801 1.00 0.00 H new