USER MOD reduce.3.24.130724 H: found=0, std=0, add=210, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 210 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 CYS H1 : A 1 CYS N : A 30 PRO C :(NH2R) USER MOD NoAdj-H: A 1 CYS H2 : A 1 CYS N : A 30 PRO C :(NH2R) USER MOD Single : A 1 CYS N :NH3+ 169:sc= 0.592 (180deg=0.533) USER MOD Single : A 4 SER OG : rot -90:sc= 0.452 USER MOD Single : A 12 SER OG : rot 180:sc= 0 USER MOD Single : A 18 SER OG : rot 180:sc= -0.0739 USER MOD Single : A 20 LYS NZ :NH3+ -106:sc= -2.13 (180deg=-5.88!) USER MOD Single : A 21 ASN : amide:sc= -0.0547 X(o=-0.055,f=-0.055) USER MOD Single : A 22 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 25 TYR OH : rot 180:sc= 0 USER MOD Single : A 27 ASN : amide:sc= -0.477 K(o=-0.48,f=-1.4) USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 1 5.760 -1.028 2.185 1.00 0.00 N ATOM 2 CA CYS A 1 6.276 -0.475 0.899 1.00 0.00 C ATOM 3 C CYS A 1 6.198 1.053 0.929 1.00 0.00 C ATOM 4 O CYS A 1 7.135 1.725 0.541 1.00 0.00 O ATOM 5 CB CYS A 1 5.421 -1.036 -0.235 1.00 0.00 C ATOM 6 SG CYS A 1 5.943 -2.602 -0.977 1.00 0.00 S ATOM 0 H3 CYS A 1 5.638 -2.057 2.096 1.00 0.00 H new ATOM 0 HA CYS A 1 7.318 -0.759 0.748 1.00 0.00 H new ATOM 0 HB2 CYS A 1 4.406 -1.163 0.140 1.00 0.00 H new ATOM 0 HB3 CYS A 1 5.377 -0.287 -1.026 1.00 0.00 H new ATOM 11 N GLY A 2 5.077 1.548 1.391 1.00 0.00 N ATOM 12 CA GLY A 2 4.874 3.021 1.473 1.00 0.00 C ATOM 13 C GLY A 2 3.940 3.346 2.635 1.00 0.00 C ATOM 14 O GLY A 2 4.391 3.644 3.724 1.00 0.00 O ATOM 0 H GLY A 2 4.289 0.987 1.717 1.00 0.00 H new ATOM 0 HA2 GLY A 2 5.832 3.523 1.612 1.00 0.00 H new ATOM 0 HA3 GLY A 2 4.452 3.392 0.539 1.00 0.00 H new ATOM 18 N GLU A 3 2.661 3.266 2.353 1.00 0.00 N ATOM 19 CA GLU A 3 1.597 3.556 3.370 1.00 0.00 C ATOM 20 C GLU A 3 0.206 3.486 2.734 1.00 0.00 C ATOM 21 O GLU A 3 0.060 3.020 1.624 1.00 0.00 O ATOM 22 CB GLU A 3 1.801 4.963 3.944 1.00 0.00 C ATOM 23 CG GLU A 3 1.817 4.928 5.493 1.00 0.00 C ATOM 24 CD GLU A 3 1.032 6.136 6.033 1.00 0.00 C ATOM 25 OE1 GLU A 3 1.660 7.172 6.185 1.00 0.00 O ATOM 26 OE2 GLU A 3 -0.154 5.951 6.262 1.00 0.00 O ATOM 0 H GLU A 3 2.300 3.005 1.435 1.00 0.00 H new ATOM 0 HA GLU A 3 1.670 2.809 4.161 1.00 0.00 H new ATOM 0 HB2 GLU A 3 2.739 5.379 3.575 1.00 0.00 H new ATOM 0 HB3 GLU A 3 1.003 5.621 3.599 1.00 0.00 H new ATOM 0 HG2 GLU A 3 1.373 4.000 5.853 1.00 0.00 H new ATOM 0 HG3 GLU A 3 2.843 4.953 5.859 1.00 0.00 H new ATOM 33 N SER A 4 -0.770 3.964 3.464 1.00 0.00 N ATOM 34 CA SER A 4 -2.183 3.966 2.984 1.00 0.00 C ATOM 35 C SER A 4 -2.374 4.421 1.542 1.00 0.00 C ATOM 36 O SER A 4 -1.722 5.326 1.056 1.00 0.00 O ATOM 37 CB SER A 4 -3.032 4.869 3.897 1.00 0.00 C ATOM 38 OG SER A 4 -2.234 6.013 4.168 1.00 0.00 O ATOM 0 H SER A 4 -0.642 4.362 4.394 1.00 0.00 H new ATOM 0 HA SER A 4 -2.501 2.924 3.021 1.00 0.00 H new ATOM 0 HB2 SER A 4 -3.965 5.151 3.409 1.00 0.00 H new ATOM 0 HB3 SER A 4 -3.298 4.352 4.819 1.00 0.00 H new ATOM 0 HG SER A 4 -1.706 5.859 4.979 1.00 0.00 H new ATOM 44 N CYS A 5 -3.296 3.731 0.929 1.00 0.00 N ATOM 45 CA CYS A 5 -3.675 3.975 -0.485 1.00 0.00 C ATOM 46 C CYS A 5 -5.136 4.443 -0.540 1.00 0.00 C ATOM 47 O CYS A 5 -5.875 4.143 -1.458 1.00 0.00 O ATOM 48 CB CYS A 5 -3.441 2.648 -1.240 1.00 0.00 C ATOM 49 SG CYS A 5 -3.649 1.103 -0.321 1.00 0.00 S ATOM 0 H CYS A 5 -3.821 2.978 1.373 1.00 0.00 H new ATOM 0 HA CYS A 5 -3.080 4.760 -0.952 1.00 0.00 H new ATOM 0 HB2 CYS A 5 -4.120 2.624 -2.092 1.00 0.00 H new ATOM 0 HB3 CYS A 5 -2.427 2.665 -1.640 1.00 0.00 H new ATOM 54 N VAL A 6 -5.490 5.185 0.478 1.00 0.00 N ATOM 55 CA VAL A 6 -6.872 5.737 0.608 1.00 0.00 C ATOM 56 C VAL A 6 -7.009 6.979 -0.282 1.00 0.00 C ATOM 57 O VAL A 6 -7.721 6.965 -1.268 1.00 0.00 O ATOM 58 CB VAL A 6 -7.125 6.096 2.099 1.00 0.00 C ATOM 59 CG1 VAL A 6 -8.536 6.708 2.273 1.00 0.00 C ATOM 60 CG2 VAL A 6 -7.024 4.817 2.950 1.00 0.00 C ATOM 0 H VAL A 6 -4.863 5.437 1.242 1.00 0.00 H new ATOM 0 HA VAL A 6 -7.610 5.001 0.288 1.00 0.00 H new ATOM 0 HB VAL A 6 -6.379 6.823 2.420 1.00 0.00 H new ATOM 0 HG11 VAL A 6 -8.699 6.954 3.322 1.00 0.00 H new ATOM 0 HG12 VAL A 6 -8.617 7.613 1.671 1.00 0.00 H new ATOM 0 HG13 VAL A 6 -9.287 5.988 1.948 1.00 0.00 H new ATOM 0 HG21 VAL A 6 -7.200 5.062 3.997 1.00 0.00 H new ATOM 0 HG22 VAL A 6 -7.771 4.097 2.615 1.00 0.00 H new ATOM 0 HG23 VAL A 6 -6.029 4.385 2.841 1.00 0.00 H new ATOM 70 N TRP A 7 -6.308 8.015 0.108 1.00 0.00 N ATOM 71 CA TRP A 7 -6.325 9.304 -0.642 1.00 0.00 C ATOM 72 C TRP A 7 -5.827 9.108 -2.075 1.00 0.00 C ATOM 73 O TRP A 7 -6.398 9.626 -3.015 1.00 0.00 O ATOM 74 CB TRP A 7 -5.427 10.300 0.094 1.00 0.00 C ATOM 75 CG TRP A 7 -5.754 11.721 -0.388 1.00 0.00 C ATOM 76 CD1 TRP A 7 -5.067 12.412 -1.347 1.00 0.00 C ATOM 77 CD2 TRP A 7 -6.776 12.503 0.061 1.00 0.00 C ATOM 78 NE1 TRP A 7 -5.697 13.558 -1.427 1.00 0.00 N ATOM 79 CE2 TRP A 7 -6.733 13.713 -0.629 1.00 0.00 C ATOM 80 CE3 TRP A 7 -7.766 12.286 1.019 1.00 0.00 C ATOM 81 CZ2 TRP A 7 -7.674 14.703 -0.363 1.00 0.00 C ATOM 82 CZ3 TRP A 7 -8.707 13.277 1.287 1.00 0.00 C ATOM 83 CH2 TRP A 7 -8.662 14.485 0.595 1.00 0.00 C ATOM 0 H TRP A 7 -5.711 8.018 0.935 1.00 0.00 H new ATOM 0 HA TRP A 7 -7.346 9.681 -0.694 1.00 0.00 H new ATOM 0 HB2 TRP A 7 -5.582 10.223 1.170 1.00 0.00 H new ATOM 0 HB3 TRP A 7 -4.378 10.071 -0.094 1.00 0.00 H new ATOM 0 HD1 TRP A 7 -4.204 12.088 -1.909 1.00 0.00 H new ATOM 0 HE1 TRP A 7 -5.401 14.290 -2.072 1.00 0.00 H new ATOM 0 HE3 TRP A 7 -7.803 11.348 1.554 1.00 0.00 H new ATOM 0 HZ2 TRP A 7 -7.639 15.640 -0.899 1.00 0.00 H new ATOM 0 HZ3 TRP A 7 -9.471 13.109 2.031 1.00 0.00 H new ATOM 0 HH2 TRP A 7 -9.393 15.253 0.801 1.00 0.00 H new ATOM 94 N ILE A 8 -4.764 8.354 -2.172 1.00 0.00 N ATOM 95 CA ILE A 8 -4.139 8.052 -3.487 1.00 0.00 C ATOM 96 C ILE A 8 -3.392 6.700 -3.394 1.00 0.00 C ATOM 97 O ILE A 8 -2.520 6.552 -2.559 1.00 0.00 O ATOM 98 CB ILE A 8 -3.166 9.228 -3.853 1.00 0.00 C ATOM 99 CG1 ILE A 8 -2.500 8.973 -5.239 1.00 0.00 C ATOM 100 CG2 ILE A 8 -2.066 9.421 -2.776 1.00 0.00 C ATOM 101 CD1 ILE A 8 -3.467 9.372 -6.370 1.00 0.00 C ATOM 0 H ILE A 8 -4.294 7.926 -1.374 1.00 0.00 H new ATOM 0 HA ILE A 8 -4.891 7.965 -4.271 1.00 0.00 H new ATOM 0 HB ILE A 8 -3.763 10.139 -3.897 1.00 0.00 H new ATOM 0 HG12 ILE A 8 -1.577 9.547 -5.319 1.00 0.00 H new ATOM 0 HG13 ILE A 8 -2.230 7.921 -5.334 1.00 0.00 H new ATOM 0 HG21 ILE A 8 -1.413 10.244 -3.066 1.00 0.00 H new ATOM 0 HG22 ILE A 8 -2.532 9.648 -1.817 1.00 0.00 H new ATOM 0 HG23 ILE A 8 -1.479 8.507 -2.687 1.00 0.00 H new ATOM 0 HD11 ILE A 8 -2.993 9.190 -7.335 1.00 0.00 H new ATOM 0 HD12 ILE A 8 -4.378 8.779 -6.296 1.00 0.00 H new ATOM 0 HD13 ILE A 8 -3.715 10.430 -6.281 1.00 0.00 H new ATOM 113 N PRO A 9 -3.741 5.745 -4.232 1.00 0.00 N ATOM 114 CA PRO A 9 -3.014 4.446 -4.309 1.00 0.00 C ATOM 115 C PRO A 9 -1.627 4.620 -4.940 1.00 0.00 C ATOM 116 O PRO A 9 -1.438 5.446 -5.812 1.00 0.00 O ATOM 117 CB PRO A 9 -3.903 3.515 -5.129 1.00 0.00 C ATOM 118 CG PRO A 9 -4.980 4.393 -5.792 1.00 0.00 C ATOM 119 CD PRO A 9 -4.880 5.808 -5.197 1.00 0.00 C ATOM 0 HA PRO A 9 -2.831 4.032 -3.318 1.00 0.00 H new ATOM 0 HB2 PRO A 9 -3.318 2.987 -5.882 1.00 0.00 H new ATOM 0 HB3 PRO A 9 -4.360 2.758 -4.492 1.00 0.00 H new ATOM 0 HG2 PRO A 9 -4.834 4.423 -6.872 1.00 0.00 H new ATOM 0 HG3 PRO A 9 -5.972 3.976 -5.616 1.00 0.00 H new ATOM 0 HD2 PRO A 9 -4.698 6.550 -5.974 1.00 0.00 H new ATOM 0 HD3 PRO A 9 -5.806 6.091 -4.696 1.00 0.00 H new ATOM 127 N CYS A 10 -0.703 3.822 -4.465 1.00 0.00 N ATOM 128 CA CYS A 10 0.699 3.874 -4.983 1.00 0.00 C ATOM 129 C CYS A 10 0.748 3.351 -6.423 1.00 0.00 C ATOM 130 O CYS A 10 -0.034 2.499 -6.797 1.00 0.00 O ATOM 131 CB CYS A 10 1.596 3.015 -4.081 1.00 0.00 C ATOM 132 SG CYS A 10 1.176 1.267 -3.860 1.00 0.00 S ATOM 0 H CYS A 10 -0.862 3.130 -3.733 1.00 0.00 H new ATOM 0 HA CYS A 10 1.053 4.905 -4.977 1.00 0.00 H new ATOM 0 HB2 CYS A 10 2.610 3.065 -4.477 1.00 0.00 H new ATOM 0 HB3 CYS A 10 1.616 3.479 -3.095 1.00 0.00 H new ATOM 137 N ILE A 11 1.671 3.890 -7.176 1.00 0.00 N ATOM 138 CA ILE A 11 1.850 3.488 -8.606 1.00 0.00 C ATOM 139 C ILE A 11 3.091 2.596 -8.726 1.00 0.00 C ATOM 140 O ILE A 11 3.073 1.585 -9.401 1.00 0.00 O ATOM 141 CB ILE A 11 2.015 4.755 -9.469 1.00 0.00 C ATOM 142 CG1 ILE A 11 0.968 5.856 -9.099 1.00 0.00 C ATOM 143 CG2 ILE A 11 1.916 4.394 -10.972 1.00 0.00 C ATOM 144 CD1 ILE A 11 -0.486 5.341 -9.221 1.00 0.00 C ATOM 0 H ILE A 11 2.322 4.606 -6.855 1.00 0.00 H new ATOM 0 HA ILE A 11 0.979 2.932 -8.953 1.00 0.00 H new ATOM 0 HB ILE A 11 3.003 5.167 -9.264 1.00 0.00 H new ATOM 0 HG12 ILE A 11 1.147 6.198 -8.079 1.00 0.00 H new ATOM 0 HG13 ILE A 11 1.103 6.718 -9.752 1.00 0.00 H new ATOM 0 HG21 ILE A 11 2.034 5.297 -11.572 1.00 0.00 H new ATOM 0 HG22 ILE A 11 2.702 3.683 -11.228 1.00 0.00 H new ATOM 0 HG23 ILE A 11 0.943 3.948 -11.176 1.00 0.00 H new ATOM 0 HD11 ILE A 11 -1.178 6.140 -8.954 1.00 0.00 H new ATOM 0 HD12 ILE A 11 -0.675 5.024 -10.247 1.00 0.00 H new ATOM 0 HD13 ILE A 11 -0.630 4.496 -8.548 1.00 0.00 H new ATOM 156 N SER A 12 4.135 3.012 -8.053 1.00 0.00 N ATOM 157 CA SER A 12 5.416 2.256 -8.069 1.00 0.00 C ATOM 158 C SER A 12 5.236 0.954 -7.287 1.00 0.00 C ATOM 159 O SER A 12 5.439 -0.124 -7.810 1.00 0.00 O ATOM 160 CB SER A 12 6.503 3.126 -7.423 1.00 0.00 C ATOM 161 OG SER A 12 6.662 4.206 -8.331 1.00 0.00 O ATOM 0 H SER A 12 4.149 3.859 -7.485 1.00 0.00 H new ATOM 0 HA SER A 12 5.709 2.014 -9.090 1.00 0.00 H new ATOM 0 HB2 SER A 12 6.200 3.475 -6.436 1.00 0.00 H new ATOM 0 HB3 SER A 12 7.433 2.573 -7.294 1.00 0.00 H new ATOM 0 HG SER A 12 7.346 4.821 -7.992 1.00 0.00 H new ATOM 167 N ALA A 13 4.850 1.113 -6.045 1.00 0.00 N ATOM 168 CA ALA A 13 4.627 -0.054 -5.149 1.00 0.00 C ATOM 169 C ALA A 13 3.486 -0.938 -5.676 1.00 0.00 C ATOM 170 O ALA A 13 3.439 -2.113 -5.374 1.00 0.00 O ATOM 171 CB ALA A 13 4.298 0.471 -3.739 1.00 0.00 C ATOM 0 H ALA A 13 4.678 2.020 -5.611 1.00 0.00 H new ATOM 0 HA ALA A 13 5.527 -0.668 -5.116 1.00 0.00 H new ATOM 0 HB1 ALA A 13 4.131 -0.371 -3.067 1.00 0.00 H new ATOM 0 HB2 ALA A 13 5.131 1.070 -3.370 1.00 0.00 H new ATOM 0 HB3 ALA A 13 3.399 1.086 -3.780 1.00 0.00 H new ATOM 177 N ALA A 14 2.601 -0.353 -6.449 1.00 0.00 N ATOM 178 CA ALA A 14 1.445 -1.121 -7.022 1.00 0.00 C ATOM 179 C ALA A 14 1.924 -2.374 -7.775 1.00 0.00 C ATOM 180 O ALA A 14 1.209 -3.353 -7.866 1.00 0.00 O ATOM 181 CB ALA A 14 0.663 -0.207 -7.985 1.00 0.00 C ATOM 0 H ALA A 14 2.629 0.633 -6.710 1.00 0.00 H new ATOM 0 HA ALA A 14 0.803 -1.445 -6.203 1.00 0.00 H new ATOM 0 HB1 ALA A 14 -0.179 -0.757 -8.406 1.00 0.00 H new ATOM 0 HB2 ALA A 14 0.293 0.662 -7.442 1.00 0.00 H new ATOM 0 HB3 ALA A 14 1.321 0.121 -8.790 1.00 0.00 H new ATOM 187 N LEU A 15 3.128 -2.291 -8.287 1.00 0.00 N ATOM 188 CA LEU A 15 3.734 -3.421 -9.042 1.00 0.00 C ATOM 189 C LEU A 15 4.007 -4.603 -8.093 1.00 0.00 C ATOM 190 O LEU A 15 3.232 -5.538 -8.047 1.00 0.00 O ATOM 191 CB LEU A 15 5.043 -2.914 -9.695 1.00 0.00 C ATOM 192 CG LEU A 15 4.723 -1.874 -10.808 1.00 0.00 C ATOM 193 CD1 LEU A 15 5.977 -1.020 -11.087 1.00 0.00 C ATOM 194 CD2 LEU A 15 4.314 -2.603 -12.109 1.00 0.00 C ATOM 0 H LEU A 15 3.725 -1.468 -8.209 1.00 0.00 H new ATOM 0 HA LEU A 15 3.054 -3.774 -9.817 1.00 0.00 H new ATOM 0 HB2 LEU A 15 5.684 -2.461 -8.938 1.00 0.00 H new ATOM 0 HB3 LEU A 15 5.595 -3.753 -10.119 1.00 0.00 H new ATOM 0 HG LEU A 15 3.904 -1.237 -10.474 1.00 0.00 H new ATOM 0 HD11 LEU A 15 5.755 -0.291 -11.866 1.00 0.00 H new ATOM 0 HD12 LEU A 15 6.272 -0.499 -10.176 1.00 0.00 H new ATOM 0 HD13 LEU A 15 6.791 -1.666 -11.416 1.00 0.00 H new ATOM 0 HD21 LEU A 15 4.092 -1.869 -12.883 1.00 0.00 H new ATOM 0 HD22 LEU A 15 5.132 -3.243 -12.440 1.00 0.00 H new ATOM 0 HD23 LEU A 15 3.430 -3.212 -11.922 1.00 0.00 H new ATOM 206 N GLY A 16 5.094 -4.524 -7.366 1.00 0.00 N ATOM 207 CA GLY A 16 5.468 -5.606 -6.408 1.00 0.00 C ATOM 208 C GLY A 16 4.423 -5.711 -5.293 1.00 0.00 C ATOM 209 O GLY A 16 3.844 -6.756 -5.068 1.00 0.00 O ATOM 0 H GLY A 16 5.748 -3.742 -7.398 1.00 0.00 H new ATOM 0 HA2 GLY A 16 5.545 -6.557 -6.935 1.00 0.00 H new ATOM 0 HA3 GLY A 16 6.448 -5.399 -5.979 1.00 0.00 H new ATOM 213 N CYS A 17 4.226 -4.599 -4.635 1.00 0.00 N ATOM 214 CA CYS A 17 3.240 -4.518 -3.515 1.00 0.00 C ATOM 215 C CYS A 17 1.810 -4.456 -4.072 1.00 0.00 C ATOM 216 O CYS A 17 1.613 -4.263 -5.256 1.00 0.00 O ATOM 217 CB CYS A 17 3.540 -3.255 -2.677 1.00 0.00 C ATOM 218 SG CYS A 17 5.181 -2.505 -2.843 1.00 0.00 S ATOM 0 H CYS A 17 4.716 -3.726 -4.830 1.00 0.00 H new ATOM 0 HA CYS A 17 3.325 -5.404 -2.886 1.00 0.00 H new ATOM 0 HB2 CYS A 17 2.798 -2.499 -2.933 1.00 0.00 H new ATOM 0 HB3 CYS A 17 3.390 -3.506 -1.627 1.00 0.00 H new ATOM 223 N SER A 18 0.858 -4.624 -3.190 1.00 0.00 N ATOM 224 CA SER A 18 -0.583 -4.587 -3.589 1.00 0.00 C ATOM 225 C SER A 18 -1.398 -3.937 -2.466 1.00 0.00 C ATOM 226 O SER A 18 -1.345 -4.371 -1.330 1.00 0.00 O ATOM 227 CB SER A 18 -1.086 -6.018 -3.832 1.00 0.00 C ATOM 228 OG SER A 18 -0.219 -6.539 -4.829 1.00 0.00 O ATOM 0 H SER A 18 1.020 -4.788 -2.196 1.00 0.00 H new ATOM 0 HA SER A 18 -0.696 -4.008 -4.505 1.00 0.00 H new ATOM 0 HB2 SER A 18 -1.044 -6.613 -2.920 1.00 0.00 H new ATOM 0 HB3 SER A 18 -2.123 -6.022 -4.167 1.00 0.00 H new ATOM 0 HG SER A 18 -0.478 -7.460 -5.039 1.00 0.00 H new ATOM 234 N CYS A 19 -2.130 -2.913 -2.824 1.00 0.00 N ATOM 235 CA CYS A 19 -2.969 -2.192 -1.819 1.00 0.00 C ATOM 236 C CYS A 19 -4.040 -3.104 -1.214 1.00 0.00 C ATOM 237 O CYS A 19 -4.776 -3.766 -1.920 1.00 0.00 O ATOM 238 CB CYS A 19 -3.637 -0.988 -2.494 1.00 0.00 C ATOM 239 SG CYS A 19 -4.821 -0.047 -1.496 1.00 0.00 S ATOM 0 H CYS A 19 -2.183 -2.544 -3.773 1.00 0.00 H new ATOM 0 HA CYS A 19 -2.320 -1.861 -1.008 1.00 0.00 H new ATOM 0 HB2 CYS A 19 -2.854 -0.306 -2.825 1.00 0.00 H new ATOM 0 HB3 CYS A 19 -4.151 -1.341 -3.388 1.00 0.00 H new ATOM 244 N LYS A 20 -4.073 -3.097 0.093 1.00 0.00 N ATOM 245 CA LYS A 20 -5.051 -3.926 0.854 1.00 0.00 C ATOM 246 C LYS A 20 -5.263 -3.276 2.228 1.00 0.00 C ATOM 247 O LYS A 20 -4.314 -3.038 2.951 1.00 0.00 O ATOM 248 CB LYS A 20 -4.480 -5.362 1.004 1.00 0.00 C ATOM 249 CG LYS A 20 -5.510 -6.414 0.524 1.00 0.00 C ATOM 250 CD LYS A 20 -6.742 -6.470 1.469 1.00 0.00 C ATOM 251 CE LYS A 20 -6.384 -7.182 2.793 1.00 0.00 C ATOM 252 NZ LYS A 20 -5.835 -6.205 3.774 1.00 0.00 N ATOM 0 H LYS A 20 -3.449 -2.539 0.676 1.00 0.00 H new ATOM 0 HA LYS A 20 -6.007 -3.985 0.334 1.00 0.00 H new ATOM 0 HB2 LYS A 20 -3.561 -5.455 0.425 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -4.221 -5.549 2.046 1.00 0.00 H new ATOM 0 HG2 LYS A 20 -5.836 -6.172 -0.488 1.00 0.00 H new ATOM 0 HG3 LYS A 20 -5.037 -7.395 0.481 1.00 0.00 H new ATOM 0 HD2 LYS A 20 -7.093 -5.459 1.677 1.00 0.00 H new ATOM 0 HD3 LYS A 20 -7.560 -6.996 0.977 1.00 0.00 H new ATOM 0 HE2 LYS A 20 -7.270 -7.663 3.206 1.00 0.00 H new ATOM 0 HE3 LYS A 20 -5.653 -7.968 2.605 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 -4.807 -6.340 3.860 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 -6.031 -5.237 3.447 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 -6.283 -6.355 4.701 1.00 0.00 H new ATOM 266 N ASN A 21 -6.512 -3.014 2.529 1.00 0.00 N ATOM 267 CA ASN A 21 -6.907 -2.380 3.826 1.00 0.00 C ATOM 268 C ASN A 21 -6.060 -1.128 4.133 1.00 0.00 C ATOM 269 O ASN A 21 -5.190 -1.144 4.982 1.00 0.00 O ATOM 270 CB ASN A 21 -6.759 -3.448 4.946 1.00 0.00 C ATOM 271 CG ASN A 21 -7.203 -2.863 6.296 1.00 0.00 C ATOM 272 OD1 ASN A 21 -8.318 -2.408 6.457 1.00 0.00 O ATOM 273 ND2 ASN A 21 -6.355 -2.857 7.288 1.00 0.00 N ATOM 0 H ASN A 21 -7.297 -3.220 1.911 1.00 0.00 H new ATOM 0 HA ASN A 21 -7.941 -2.040 3.766 1.00 0.00 H new ATOM 0 HB2 ASN A 21 -7.361 -4.324 4.705 1.00 0.00 H new ATOM 0 HB3 ASN A 21 -5.723 -3.780 5.008 1.00 0.00 H new ATOM 0 HD21 ASN A 21 -6.630 -2.472 8.192 1.00 0.00 H new ATOM 0 HD22 ASN A 21 -5.417 -3.237 7.160 1.00 0.00 H new ATOM 280 N LYS A 22 -6.367 -0.083 3.401 1.00 0.00 N ATOM 281 CA LYS A 22 -5.681 1.248 3.520 1.00 0.00 C ATOM 282 C LYS A 22 -4.167 1.189 3.826 1.00 0.00 C ATOM 283 O LYS A 22 -3.667 1.869 4.703 1.00 0.00 O ATOM 284 CB LYS A 22 -6.438 2.072 4.614 1.00 0.00 C ATOM 285 CG LYS A 22 -6.425 1.376 6.001 1.00 0.00 C ATOM 286 CD LYS A 22 -6.849 2.385 7.092 1.00 0.00 C ATOM 287 CE LYS A 22 -5.626 3.191 7.568 1.00 0.00 C ATOM 288 NZ LYS A 22 -6.068 4.274 8.491 1.00 0.00 N ATOM 0 H LYS A 22 -7.100 -0.099 2.692 1.00 0.00 H new ATOM 0 HA LYS A 22 -5.728 1.724 2.541 1.00 0.00 H new ATOM 0 HB2 LYS A 22 -5.981 3.058 4.702 1.00 0.00 H new ATOM 0 HB3 LYS A 22 -7.470 2.226 4.298 1.00 0.00 H new ATOM 0 HG2 LYS A 22 -7.103 0.523 5.997 1.00 0.00 H new ATOM 0 HG3 LYS A 22 -5.429 0.990 6.216 1.00 0.00 H new ATOM 0 HD2 LYS A 22 -7.609 3.060 6.699 1.00 0.00 H new ATOM 0 HD3 LYS A 22 -7.297 1.856 7.934 1.00 0.00 H new ATOM 0 HE2 LYS A 22 -4.920 2.534 8.075 1.00 0.00 H new ATOM 0 HE3 LYS A 22 -5.105 3.619 6.712 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 -5.241 4.817 8.811 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 -6.726 4.907 7.993 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 -6.546 3.855 9.314 1.00 0.00 H new ATOM 302 N VAL A 23 -3.492 0.352 3.079 1.00 0.00 N ATOM 303 CA VAL A 23 -2.023 0.152 3.208 1.00 0.00 C ATOM 304 C VAL A 23 -1.517 -0.260 1.809 1.00 0.00 C ATOM 305 O VAL A 23 -2.109 -1.150 1.229 1.00 0.00 O ATOM 306 CB VAL A 23 -1.811 -0.948 4.314 1.00 0.00 C ATOM 307 CG1 VAL A 23 -1.086 -2.211 3.800 1.00 0.00 C ATOM 308 CG2 VAL A 23 -1.018 -0.336 5.488 1.00 0.00 C ATOM 0 H VAL A 23 -3.923 -0.223 2.355 1.00 0.00 H new ATOM 0 HA VAL A 23 -1.465 1.036 3.517 1.00 0.00 H new ATOM 0 HB VAL A 23 -2.801 -1.272 4.634 1.00 0.00 H new ATOM 0 HG11 VAL A 23 -0.975 -2.925 4.616 1.00 0.00 H new ATOM 0 HG12 VAL A 23 -1.669 -2.664 2.998 1.00 0.00 H new ATOM 0 HG13 VAL A 23 -0.101 -1.937 3.422 1.00 0.00 H new ATOM 0 HG21 VAL A 23 -0.867 -1.092 6.258 1.00 0.00 H new ATOM 0 HG22 VAL A 23 -0.050 0.015 5.130 1.00 0.00 H new ATOM 0 HG23 VAL A 23 -1.576 0.502 5.906 1.00 0.00 H new ATOM 318 N CYS A 24 -0.475 0.353 1.291 1.00 0.00 N ATOM 319 CA CYS A 24 0.013 -0.058 -0.078 1.00 0.00 C ATOM 320 C CYS A 24 1.264 -0.943 0.060 1.00 0.00 C ATOM 321 O CYS A 24 2.255 -0.783 -0.626 1.00 0.00 O ATOM 322 CB CYS A 24 0.307 1.231 -0.908 1.00 0.00 C ATOM 323 SG CYS A 24 -0.386 1.286 -2.579 1.00 0.00 S ATOM 0 H CYS A 24 0.051 1.103 1.740 1.00 0.00 H new ATOM 0 HA CYS A 24 -0.746 -0.643 -0.598 1.00 0.00 H new ATOM 0 HB2 CYS A 24 -0.072 2.089 -0.353 1.00 0.00 H new ATOM 0 HB3 CYS A 24 1.388 1.351 -0.982 1.00 0.00 H new ATOM 328 N TYR A 25 1.137 -1.872 0.975 1.00 0.00 N ATOM 329 CA TYR A 25 2.212 -2.858 1.302 1.00 0.00 C ATOM 330 C TYR A 25 2.078 -4.111 0.445 1.00 0.00 C ATOM 331 O TYR A 25 1.086 -4.299 -0.232 1.00 0.00 O ATOM 332 CB TYR A 25 2.101 -3.249 2.778 1.00 0.00 C ATOM 333 CG TYR A 25 2.276 -2.045 3.725 1.00 0.00 C ATOM 334 CD1 TYR A 25 2.639 -0.782 3.285 1.00 0.00 C ATOM 335 CD2 TYR A 25 2.058 -2.233 5.076 1.00 0.00 C ATOM 336 CE1 TYR A 25 2.778 0.255 4.173 1.00 0.00 C ATOM 337 CE2 TYR A 25 2.198 -1.191 5.964 1.00 0.00 C ATOM 338 CZ TYR A 25 2.560 0.064 5.519 1.00 0.00 C ATOM 339 OH TYR A 25 2.701 1.116 6.401 1.00 0.00 O ATOM 0 H TYR A 25 0.292 -1.991 1.533 1.00 0.00 H new ATOM 0 HA TYR A 25 3.180 -2.398 1.101 1.00 0.00 H new ATOM 0 HB2 TYR A 25 1.129 -3.708 2.956 1.00 0.00 H new ATOM 0 HB3 TYR A 25 2.856 -4.001 3.009 1.00 0.00 H new ATOM 0 HD1 TYR A 25 2.814 -0.612 2.233 1.00 0.00 H new ATOM 0 HD2 TYR A 25 1.774 -3.209 5.440 1.00 0.00 H new ATOM 0 HE1 TYR A 25 3.062 1.232 3.812 1.00 0.00 H new ATOM 0 HE2 TYR A 25 2.023 -1.357 7.017 1.00 0.00 H new ATOM 0 HH TYR A 25 2.509 0.808 7.311 1.00 0.00 H new ATOM 349 N ARG A 26 3.092 -4.935 0.509 1.00 0.00 N ATOM 350 CA ARG A 26 3.097 -6.209 -0.271 1.00 0.00 C ATOM 351 C ARG A 26 2.480 -7.291 0.629 1.00 0.00 C ATOM 352 O ARG A 26 2.892 -8.436 0.625 1.00 0.00 O ATOM 353 CB ARG A 26 4.558 -6.540 -0.637 1.00 0.00 C ATOM 354 CG ARG A 26 4.624 -7.537 -1.828 1.00 0.00 C ATOM 355 CD ARG A 26 5.466 -8.769 -1.443 1.00 0.00 C ATOM 356 NE ARG A 26 6.782 -8.301 -0.899 1.00 0.00 N ATOM 357 CZ ARG A 26 7.606 -9.122 -0.297 1.00 0.00 C ATOM 358 NH1 ARG A 26 7.304 -10.385 -0.158 1.00 0.00 N ATOM 359 NH2 ARG A 26 8.730 -8.637 0.156 1.00 0.00 N ATOM 0 H ARG A 26 3.926 -4.778 1.075 1.00 0.00 H new ATOM 0 HA ARG A 26 2.522 -6.139 -1.194 1.00 0.00 H new ATOM 0 HB2 ARG A 26 5.088 -5.623 -0.896 1.00 0.00 H new ATOM 0 HB3 ARG A 26 5.065 -6.968 0.228 1.00 0.00 H new ATOM 0 HG2 ARG A 26 3.618 -7.848 -2.108 1.00 0.00 H new ATOM 0 HG3 ARG A 26 5.060 -7.047 -2.699 1.00 0.00 H new ATOM 0 HD2 ARG A 26 4.941 -9.368 -0.699 1.00 0.00 H new ATOM 0 HD3 ARG A 26 5.622 -9.407 -2.313 1.00 0.00 H new ATOM 0 HE ARG A 26 7.042 -7.320 -1.000 1.00 0.00 H new ATOM 0 HH11 ARG A 26 6.419 -10.741 -0.520 1.00 0.00 H new ATOM 0 HH12 ARG A 26 7.953 -11.016 0.312 1.00 0.00 H new ATOM 0 HH21 ARG A 26 8.943 -7.647 0.036 1.00 0.00 H new ATOM 0 HH22 ARG A 26 9.395 -9.248 0.630 1.00 0.00 H new ATOM 373 N ASN A 27 1.492 -6.863 1.379 1.00 0.00 N ATOM 374 CA ASN A 27 0.752 -7.747 2.330 1.00 0.00 C ATOM 375 C ASN A 27 1.737 -8.480 3.255 1.00 0.00 C ATOM 376 O ASN A 27 1.584 -9.649 3.553 1.00 0.00 O ATOM 377 CB ASN A 27 -0.098 -8.749 1.500 1.00 0.00 C ATOM 378 CG ASN A 27 -1.000 -7.961 0.537 1.00 0.00 C ATOM 379 OD1 ASN A 27 -0.575 -7.515 -0.511 1.00 0.00 O ATOM 380 ND2 ASN A 27 -2.250 -7.767 0.856 1.00 0.00 N ATOM 0 H ASN A 27 1.158 -5.899 1.368 1.00 0.00 H new ATOM 0 HA ASN A 27 0.094 -7.155 2.966 1.00 0.00 H new ATOM 0 HB2 ASN A 27 0.552 -9.422 0.941 1.00 0.00 H new ATOM 0 HB3 ASN A 27 -0.704 -9.368 2.162 1.00 0.00 H new ATOM 0 HD21 ASN A 27 -2.861 -7.245 0.228 1.00 0.00 H new ATOM 0 HD22 ASN A 27 -2.616 -8.137 1.733 1.00 0.00 H new ATOM 387 N GLY A 28 2.733 -7.740 3.681 1.00 0.00 N ATOM 388 CA GLY A 28 3.771 -8.304 4.583 1.00 0.00 C ATOM 389 C GLY A 28 4.952 -7.353 4.827 1.00 0.00 C ATOM 390 O GLY A 28 5.588 -7.445 5.860 1.00 0.00 O ATOM 0 H GLY A 28 2.867 -6.759 3.436 1.00 0.00 H new ATOM 0 HA2 GLY A 28 3.313 -8.554 5.540 1.00 0.00 H new ATOM 0 HA3 GLY A 28 4.146 -9.234 4.156 1.00 0.00 H new ATOM 394 N ILE A 29 5.218 -6.473 3.889 1.00 0.00 N ATOM 395 CA ILE A 29 6.350 -5.505 4.036 1.00 0.00 C ATOM 396 C ILE A 29 5.854 -4.060 3.792 1.00 0.00 C ATOM 397 O ILE A 29 5.151 -3.825 2.828 1.00 0.00 O ATOM 398 CB ILE A 29 7.456 -5.928 3.016 1.00 0.00 C ATOM 399 CG1 ILE A 29 8.840 -5.412 3.501 1.00 0.00 C ATOM 400 CG2 ILE A 29 7.169 -5.408 1.584 1.00 0.00 C ATOM 401 CD1 ILE A 29 9.974 -6.125 2.738 1.00 0.00 C ATOM 0 H ILE A 29 4.692 -6.385 3.019 1.00 0.00 H new ATOM 0 HA ILE A 29 6.760 -5.523 5.046 1.00 0.00 H new ATOM 0 HB ILE A 29 7.459 -7.017 2.969 1.00 0.00 H new ATOM 0 HG12 ILE A 29 8.909 -4.335 3.346 1.00 0.00 H new ATOM 0 HG13 ILE A 29 8.946 -5.587 4.572 1.00 0.00 H new ATOM 0 HG21 ILE A 29 7.967 -5.729 0.914 1.00 0.00 H new ATOM 0 HG22 ILE A 29 6.218 -5.810 1.235 1.00 0.00 H new ATOM 0 HG23 ILE A 29 7.121 -4.319 1.595 1.00 0.00 H new ATOM 0 HD11 ILE A 29 10.937 -5.754 3.088 1.00 0.00 H new ATOM 0 HD12 ILE A 29 9.913 -7.199 2.915 1.00 0.00 H new ATOM 0 HD13 ILE A 29 9.875 -5.927 1.671 1.00 0.00 H new ATOM 413 N PRO A 30 6.216 -3.126 4.648 1.00 0.00 N ATOM 414 CA PRO A 30 5.815 -1.703 4.474 1.00 0.00 C ATOM 415 C PRO A 30 6.517 -1.110 3.247 1.00 0.00 C ATOM 416 O PRO A 30 7.682 -0.758 3.290 1.00 0.00 O ATOM 417 CB PRO A 30 6.199 -0.997 5.776 1.00 0.00 C ATOM 418 CG PRO A 30 7.095 -1.967 6.567 1.00 0.00 C ATOM 419 CD PRO A 30 7.047 -3.339 5.873 1.00 0.00 C ATOM 0 HA PRO A 30 4.747 -1.585 4.291 1.00 0.00 H new ATOM 0 HB2 PRO A 30 6.727 -0.066 5.569 1.00 0.00 H new ATOM 0 HB3 PRO A 30 5.310 -0.738 6.351 1.00 0.00 H new ATOM 0 HG2 PRO A 30 8.119 -1.595 6.603 1.00 0.00 H new ATOM 0 HG3 PRO A 30 6.749 -2.050 7.597 1.00 0.00 H new ATOM 0 HD2 PRO A 30 8.048 -3.686 5.615 1.00 0.00 H new ATOM 0 HD3 PRO A 30 6.605 -4.094 6.523 1.00 0.00 H new