USER MOD reduce.3.24.130724 H: found=0, std=0, add=203, 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 SER H1 : A 1 SER N : A 30 GLU C :(NH2R) USER MOD NoAdj-H: A 1 SER H2 : A 1 SER N : A 30 GLU C :(NH2R) USER MOD Single : A 1 SER N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 1 SER OG : rot 180:sc= 0 USER MOD Single : A 4 TYR OH : rot 180:sc= 0 USER MOD Single : A 8 THR OG1 : rot 180:sc= -0.191 USER MOD Single : A 10 THR OG1 : rot 17:sc= -1.15! USER MOD Single : A 16 SER OG : rot 180:sc= 0 USER MOD Single : A 18 SER OG : rot 180:sc= 0 USER MOD Single : A 19 ASN : amide:sc= -2.63 X(o=-2.6,f=-2.3) USER MOD Single : A 23 TYR OH : rot 180:sc= 0 USER MOD Single : A 24 ASN :FLIP amide:sc= -1.91 F(o=-4!,f=-1.9) USER MOD ----------------------------------------------------------------- ATOM 1 N SER A 1 -2.614 -1.093 -6.000 1.00 0.00 N ATOM 2 CA SER A 1 -3.731 -0.539 -5.182 1.00 0.00 C ATOM 3 C SER A 1 -4.323 -1.595 -4.243 1.00 0.00 C ATOM 4 O SER A 1 -4.351 -2.772 -4.546 1.00 0.00 O ATOM 5 CB SER A 1 -4.814 -0.008 -6.131 1.00 0.00 C ATOM 6 OG SER A 1 -4.279 1.223 -6.598 1.00 0.00 O ATOM 0 H3 SER A 1 -2.238 -0.350 -6.623 1.00 0.00 H new ATOM 0 HA SER A 1 -3.344 0.267 -4.558 1.00 0.00 H new ATOM 0 HB2 SER A 1 -5.001 -0.700 -6.952 1.00 0.00 H new ATOM 0 HB3 SER A 1 -5.763 0.138 -5.614 1.00 0.00 H new ATOM 0 HG SER A 1 -4.911 1.639 -7.221 1.00 0.00 H new ATOM 12 N CYS A 2 -4.782 -1.105 -3.122 1.00 0.00 N ATOM 13 CA CYS A 2 -5.400 -1.946 -2.060 1.00 0.00 C ATOM 14 C CYS A 2 -6.928 -1.771 -2.068 1.00 0.00 C ATOM 15 O CYS A 2 -7.563 -1.815 -1.032 1.00 0.00 O ATOM 16 CB CYS A 2 -4.782 -1.493 -0.722 1.00 0.00 C ATOM 17 SG CYS A 2 -3.185 -0.649 -0.788 1.00 0.00 S ATOM 0 H CYS A 2 -4.751 -0.112 -2.892 1.00 0.00 H new ATOM 0 HA CYS A 2 -5.206 -3.006 -2.223 1.00 0.00 H new ATOM 0 HB2 CYS A 2 -5.493 -0.830 -0.230 1.00 0.00 H new ATOM 0 HB3 CYS A 2 -4.673 -2.372 -0.087 1.00 0.00 H new ATOM 22 N VAL A 3 -7.444 -1.589 -3.260 1.00 0.00 N ATOM 23 CA VAL A 3 -8.920 -1.388 -3.531 1.00 0.00 C ATOM 24 C VAL A 3 -9.814 -2.045 -2.487 1.00 0.00 C ATOM 25 O VAL A 3 -10.673 -1.415 -1.902 1.00 0.00 O ATOM 26 CB VAL A 3 -9.247 -1.961 -4.918 1.00 0.00 C ATOM 27 CG1 VAL A 3 -10.726 -1.683 -5.292 1.00 0.00 C ATOM 28 CG2 VAL A 3 -8.346 -1.253 -5.914 1.00 0.00 C ATOM 0 H VAL A 3 -6.875 -1.570 -4.107 1.00 0.00 H new ATOM 0 HA VAL A 3 -9.120 -0.317 -3.487 1.00 0.00 H new ATOM 0 HB VAL A 3 -9.091 -3.040 -4.924 1.00 0.00 H new ATOM 0 HG11 VAL A 3 -10.936 -2.097 -6.278 1.00 0.00 H new ATOM 0 HG12 VAL A 3 -11.381 -2.149 -4.556 1.00 0.00 H new ATOM 0 HG13 VAL A 3 -10.902 -0.607 -5.305 1.00 0.00 H new ATOM 0 HG21 VAL A 3 -8.545 -1.630 -6.917 1.00 0.00 H new ATOM 0 HG22 VAL A 3 -8.542 -0.181 -5.884 1.00 0.00 H new ATOM 0 HG23 VAL A 3 -7.303 -1.438 -5.657 1.00 0.00 H new ATOM 38 N TYR A 4 -9.558 -3.309 -2.311 1.00 0.00 N ATOM 39 CA TYR A 4 -10.324 -4.115 -1.330 1.00 0.00 C ATOM 40 C TYR A 4 -9.259 -4.735 -0.436 1.00 0.00 C ATOM 41 O TYR A 4 -9.272 -4.586 0.770 1.00 0.00 O ATOM 42 CB TYR A 4 -11.109 -5.170 -2.093 1.00 0.00 C ATOM 43 CG TYR A 4 -12.505 -4.612 -2.414 1.00 0.00 C ATOM 44 CD1 TYR A 4 -13.436 -4.442 -1.406 1.00 0.00 C ATOM 45 CD2 TYR A 4 -12.847 -4.267 -3.708 1.00 0.00 C ATOM 46 CE1 TYR A 4 -14.687 -3.935 -1.688 1.00 0.00 C ATOM 47 CE2 TYR A 4 -14.098 -3.759 -3.989 1.00 0.00 C ATOM 48 CZ TYR A 4 -15.026 -3.590 -2.981 1.00 0.00 C ATOM 49 OH TYR A 4 -16.277 -3.080 -3.259 1.00 0.00 O ATOM 0 H TYR A 4 -8.837 -3.825 -2.816 1.00 0.00 H new ATOM 0 HA TYR A 4 -11.041 -3.544 -0.740 1.00 0.00 H new ATOM 0 HB2 TYR A 4 -10.588 -5.436 -3.013 1.00 0.00 H new ATOM 0 HB3 TYR A 4 -11.194 -6.080 -1.500 1.00 0.00 H new ATOM 0 HD1 TYR A 4 -13.182 -4.708 -0.391 1.00 0.00 H new ATOM 0 HD2 TYR A 4 -12.129 -4.396 -4.505 1.00 0.00 H new ATOM 0 HE1 TYR A 4 -15.406 -3.807 -0.892 1.00 0.00 H new ATOM 0 HE2 TYR A 4 -14.353 -3.492 -5.004 1.00 0.00 H new ATOM 0 HH TYR A 4 -16.347 -2.890 -4.218 1.00 0.00 H new ATOM 59 N ILE A 5 -8.364 -5.418 -1.098 1.00 0.00 N ATOM 60 CA ILE A 5 -7.233 -6.098 -0.428 1.00 0.00 C ATOM 61 C ILE A 5 -6.284 -5.033 0.153 1.00 0.00 C ATOM 62 O ILE A 5 -6.395 -3.881 -0.199 1.00 0.00 O ATOM 63 CB ILE A 5 -6.470 -6.969 -1.457 1.00 0.00 C ATOM 64 CG1 ILE A 5 -6.381 -6.265 -2.847 1.00 0.00 C ATOM 65 CG2 ILE A 5 -7.166 -8.339 -1.586 1.00 0.00 C ATOM 66 CD1 ILE A 5 -5.198 -6.832 -3.657 1.00 0.00 C ATOM 0 H ILE A 5 -8.377 -5.532 -2.111 1.00 0.00 H new ATOM 0 HA ILE A 5 -7.606 -6.736 0.373 1.00 0.00 H new ATOM 0 HB ILE A 5 -5.450 -7.113 -1.100 1.00 0.00 H new ATOM 0 HG12 ILE A 5 -7.311 -6.411 -3.397 1.00 0.00 H new ATOM 0 HG13 ILE A 5 -6.256 -5.191 -2.711 1.00 0.00 H new ATOM 0 HG21 ILE A 5 -6.630 -8.953 -2.310 1.00 0.00 H new ATOM 0 HG22 ILE A 5 -7.168 -8.839 -0.617 1.00 0.00 H new ATOM 0 HG23 ILE A 5 -8.193 -8.195 -1.922 1.00 0.00 H new ATOM 0 HD11 ILE A 5 -5.147 -6.333 -4.625 1.00 0.00 H new ATOM 0 HD12 ILE A 5 -4.269 -6.663 -3.112 1.00 0.00 H new ATOM 0 HD13 ILE A 5 -5.340 -7.902 -3.808 1.00 0.00 H new ATOM 78 N PRO A 6 -5.384 -5.414 1.020 1.00 0.00 N ATOM 79 CA PRO A 6 -4.102 -4.685 1.234 1.00 0.00 C ATOM 80 C PRO A 6 -3.282 -4.597 -0.065 1.00 0.00 C ATOM 81 O PRO A 6 -3.695 -5.058 -1.111 1.00 0.00 O ATOM 82 CB PRO A 6 -3.372 -5.454 2.334 1.00 0.00 C ATOM 83 CG PRO A 6 -4.145 -6.759 2.547 1.00 0.00 C ATOM 84 CD PRO A 6 -5.533 -6.592 1.900 1.00 0.00 C ATOM 0 HA PRO A 6 -4.269 -3.649 1.531 1.00 0.00 H new ATOM 0 HB2 PRO A 6 -2.341 -5.658 2.045 1.00 0.00 H new ATOM 0 HB3 PRO A 6 -3.335 -4.871 3.254 1.00 0.00 H new ATOM 0 HG2 PRO A 6 -3.612 -7.597 2.098 1.00 0.00 H new ATOM 0 HG3 PRO A 6 -4.242 -6.977 3.611 1.00 0.00 H new ATOM 0 HD2 PRO A 6 -5.818 -7.479 1.334 1.00 0.00 H new ATOM 0 HD3 PRO A 6 -6.306 -6.432 2.652 1.00 0.00 H new ATOM 92 N CYS A 7 -2.129 -3.997 0.065 1.00 0.00 N ATOM 93 CA CYS A 7 -1.205 -3.824 -1.099 1.00 0.00 C ATOM 94 C CYS A 7 -0.296 -5.052 -1.183 1.00 0.00 C ATOM 95 O CYS A 7 -0.200 -5.668 -2.226 1.00 0.00 O ATOM 96 CB CYS A 7 -0.396 -2.534 -0.874 1.00 0.00 C ATOM 97 SG CYS A 7 1.219 -2.344 -1.659 1.00 0.00 S ATOM 0 H CYS A 7 -1.781 -3.612 0.943 1.00 0.00 H new ATOM 0 HA CYS A 7 -1.748 -3.737 -2.040 1.00 0.00 H new ATOM 0 HB2 CYS A 7 -1.017 -1.699 -1.199 1.00 0.00 H new ATOM 0 HB3 CYS A 7 -0.251 -2.424 0.201 1.00 0.00 H new ATOM 102 N THR A 8 0.331 -5.360 -0.072 1.00 0.00 N ATOM 103 CA THR A 8 1.267 -6.531 0.057 1.00 0.00 C ATOM 104 C THR A 8 2.088 -6.863 -1.196 1.00 0.00 C ATOM 105 O THR A 8 2.096 -7.969 -1.703 1.00 0.00 O ATOM 106 CB THR A 8 0.437 -7.774 0.490 1.00 0.00 C ATOM 107 OG1 THR A 8 -0.880 -7.628 -0.028 1.00 0.00 O ATOM 108 CG2 THR A 8 0.277 -7.747 2.001 1.00 0.00 C ATOM 0 H THR A 8 0.228 -4.824 0.790 1.00 0.00 H new ATOM 0 HA THR A 8 2.009 -6.248 0.803 1.00 0.00 H new ATOM 0 HB THR A 8 0.929 -8.682 0.142 1.00 0.00 H new ATOM 0 HG1 THR A 8 -1.421 -8.403 0.232 1.00 0.00 H new ATOM 0 HG21 THR A 8 -0.303 -8.613 2.321 1.00 0.00 H new ATOM 0 HG22 THR A 8 1.260 -7.775 2.472 1.00 0.00 H new ATOM 0 HG23 THR A 8 -0.241 -6.834 2.296 1.00 0.00 H new ATOM 116 N VAL A 9 2.764 -5.844 -1.642 1.00 0.00 N ATOM 117 CA VAL A 9 3.635 -5.949 -2.854 1.00 0.00 C ATOM 118 C VAL A 9 4.785 -4.949 -2.677 1.00 0.00 C ATOM 119 O VAL A 9 5.922 -5.243 -2.989 1.00 0.00 O ATOM 120 CB VAL A 9 2.787 -5.615 -4.119 1.00 0.00 C ATOM 121 CG1 VAL A 9 3.687 -5.327 -5.349 1.00 0.00 C ATOM 122 CG2 VAL A 9 1.864 -6.814 -4.463 1.00 0.00 C ATOM 0 H VAL A 9 2.752 -4.920 -1.211 1.00 0.00 H new ATOM 0 HA VAL A 9 4.039 -6.954 -2.976 1.00 0.00 H new ATOM 0 HB VAL A 9 2.199 -4.725 -3.893 1.00 0.00 H new ATOM 0 HG11 VAL A 9 3.062 -5.098 -6.212 1.00 0.00 H new ATOM 0 HG12 VAL A 9 4.335 -4.477 -5.135 1.00 0.00 H new ATOM 0 HG13 VAL A 9 4.298 -6.203 -5.566 1.00 0.00 H new ATOM 0 HG21 VAL A 9 1.273 -6.576 -5.348 1.00 0.00 H new ATOM 0 HG22 VAL A 9 2.472 -7.697 -4.659 1.00 0.00 H new ATOM 0 HG23 VAL A 9 1.197 -7.012 -3.624 1.00 0.00 H new ATOM 132 N THR A 10 4.429 -3.792 -2.178 1.00 0.00 N ATOM 133 CA THR A 10 5.412 -2.693 -1.931 1.00 0.00 C ATOM 134 C THR A 10 5.339 -2.279 -0.457 1.00 0.00 C ATOM 135 O THR A 10 6.258 -1.674 0.057 1.00 0.00 O ATOM 136 CB THR A 10 5.079 -1.516 -2.871 1.00 0.00 C ATOM 137 OG1 THR A 10 3.703 -1.237 -2.685 1.00 0.00 O ATOM 138 CG2 THR A 10 5.172 -1.946 -4.360 1.00 0.00 C ATOM 0 H THR A 10 3.469 -3.557 -1.924 1.00 0.00 H new ATOM 0 HA THR A 10 6.430 -3.022 -2.138 1.00 0.00 H new ATOM 0 HB THR A 10 5.759 -0.692 -2.657 1.00 0.00 H new ATOM 0 HG1 THR A 10 3.396 -1.646 -1.849 1.00 0.00 H new ATOM 0 HG21 THR A 10 4.932 -1.097 -5.000 1.00 0.00 H new ATOM 0 HG22 THR A 10 6.183 -2.290 -4.577 1.00 0.00 H new ATOM 0 HG23 THR A 10 4.466 -2.754 -4.550 1.00 0.00 H new ATOM 146 N ALA A 11 4.246 -2.619 0.184 1.00 0.00 N ATOM 147 CA ALA A 11 4.038 -2.285 1.626 1.00 0.00 C ATOM 148 C ALA A 11 5.228 -2.700 2.505 1.00 0.00 C ATOM 149 O ALA A 11 5.468 -2.109 3.541 1.00 0.00 O ATOM 150 CB ALA A 11 2.764 -2.994 2.106 1.00 0.00 C ATOM 0 H ALA A 11 3.472 -3.126 -0.244 1.00 0.00 H new ATOM 0 HA ALA A 11 3.943 -1.203 1.717 1.00 0.00 H new ATOM 0 HB1 ALA A 11 2.593 -2.763 3.158 1.00 0.00 H new ATOM 0 HB2 ALA A 11 1.913 -2.652 1.517 1.00 0.00 H new ATOM 0 HB3 ALA A 11 2.879 -4.071 1.985 1.00 0.00 H new ATOM 156 N LEU A 12 5.930 -3.708 2.050 1.00 0.00 N ATOM 157 CA LEU A 12 7.116 -4.239 2.775 1.00 0.00 C ATOM 158 C LEU A 12 8.187 -3.181 3.088 1.00 0.00 C ATOM 159 O LEU A 12 8.801 -3.233 4.136 1.00 0.00 O ATOM 160 CB LEU A 12 7.739 -5.377 1.930 1.00 0.00 C ATOM 161 CG LEU A 12 8.135 -4.873 0.502 1.00 0.00 C ATOM 162 CD1 LEU A 12 9.666 -4.679 0.416 1.00 0.00 C ATOM 163 CD2 LEU A 12 7.699 -5.915 -0.547 1.00 0.00 C ATOM 0 H LEU A 12 5.720 -4.196 1.179 1.00 0.00 H new ATOM 0 HA LEU A 12 6.764 -4.600 3.741 1.00 0.00 H new ATOM 0 HB2 LEU A 12 8.621 -5.769 2.437 1.00 0.00 H new ATOM 0 HB3 LEU A 12 7.029 -6.200 1.844 1.00 0.00 H new ATOM 0 HG LEU A 12 7.639 -3.922 0.310 1.00 0.00 H new ATOM 0 HD11 LEU A 12 9.933 -4.328 -0.581 1.00 0.00 H new ATOM 0 HD12 LEU A 12 9.982 -3.944 1.156 1.00 0.00 H new ATOM 0 HD13 LEU A 12 10.165 -5.628 0.612 1.00 0.00 H new ATOM 0 HD21 LEU A 12 7.974 -5.566 -1.542 1.00 0.00 H new ATOM 0 HD22 LEU A 12 8.196 -6.864 -0.345 1.00 0.00 H new ATOM 0 HD23 LEU A 12 6.619 -6.053 -0.496 1.00 0.00 H new ATOM 175 N LEU A 13 8.378 -2.257 2.179 1.00 0.00 N ATOM 176 CA LEU A 13 9.387 -1.188 2.376 1.00 0.00 C ATOM 177 C LEU A 13 8.827 0.057 3.083 1.00 0.00 C ATOM 178 O LEU A 13 9.572 0.966 3.390 1.00 0.00 O ATOM 179 CB LEU A 13 9.981 -0.816 0.985 1.00 0.00 C ATOM 180 CG LEU A 13 8.947 -0.089 0.087 1.00 0.00 C ATOM 181 CD1 LEU A 13 9.468 1.324 -0.287 1.00 0.00 C ATOM 182 CD2 LEU A 13 8.736 -0.899 -1.215 1.00 0.00 C ATOM 0 H LEU A 13 7.866 -2.203 1.298 1.00 0.00 H new ATOM 0 HA LEU A 13 10.163 -1.572 3.038 1.00 0.00 H new ATOM 0 HB2 LEU A 13 10.854 -0.178 1.123 1.00 0.00 H new ATOM 0 HB3 LEU A 13 10.324 -1.721 0.483 1.00 0.00 H new ATOM 0 HG LEU A 13 8.007 -0.001 0.633 1.00 0.00 H new ATOM 0 HD11 LEU A 13 8.735 1.827 -0.918 1.00 0.00 H new ATOM 0 HD12 LEU A 13 9.625 1.906 0.621 1.00 0.00 H new ATOM 0 HD13 LEU A 13 10.410 1.233 -0.827 1.00 0.00 H new ATOM 0 HD21 LEU A 13 8.009 -0.389 -1.847 1.00 0.00 H new ATOM 0 HD22 LEU A 13 9.683 -0.985 -1.748 1.00 0.00 H new ATOM 0 HD23 LEU A 13 8.367 -1.894 -0.968 1.00 0.00 H new ATOM 194 N GLY A 14 7.536 0.053 3.319 1.00 0.00 N ATOM 195 CA GLY A 14 6.857 1.201 4.005 1.00 0.00 C ATOM 196 C GLY A 14 5.760 1.836 3.144 1.00 0.00 C ATOM 197 O GLY A 14 5.307 2.926 3.442 1.00 0.00 O ATOM 0 H GLY A 14 6.912 -0.712 3.060 1.00 0.00 H new ATOM 0 HA2 GLY A 14 6.423 0.854 4.943 1.00 0.00 H new ATOM 0 HA3 GLY A 14 7.599 1.958 4.259 1.00 0.00 H new ATOM 201 N CYS A 15 5.362 1.142 2.106 1.00 0.00 N ATOM 202 CA CYS A 15 4.299 1.664 1.199 1.00 0.00 C ATOM 203 C CYS A 15 2.912 1.407 1.825 1.00 0.00 C ATOM 204 O CYS A 15 2.240 0.420 1.603 1.00 0.00 O ATOM 205 CB CYS A 15 4.533 0.957 -0.140 1.00 0.00 C ATOM 206 SG CYS A 15 6.114 1.326 -0.941 1.00 0.00 S ATOM 0 H CYS A 15 5.733 0.228 1.848 1.00 0.00 H new ATOM 0 HA CYS A 15 4.336 2.742 1.045 1.00 0.00 H new ATOM 0 HB2 CYS A 15 4.467 -0.119 0.019 1.00 0.00 H new ATOM 0 HB3 CYS A 15 3.727 1.228 -0.822 1.00 0.00 H new ATOM 211 N SER A 16 2.557 2.379 2.620 1.00 0.00 N ATOM 212 CA SER A 16 1.269 2.423 3.379 1.00 0.00 C ATOM 213 C SER A 16 0.061 2.567 2.454 1.00 0.00 C ATOM 214 O SER A 16 0.007 3.483 1.660 1.00 0.00 O ATOM 215 CB SER A 16 1.305 3.611 4.343 1.00 0.00 C ATOM 216 OG SER A 16 2.471 3.401 5.127 1.00 0.00 O ATOM 0 H SER A 16 3.146 3.196 2.784 1.00 0.00 H new ATOM 0 HA SER A 16 1.164 1.482 3.919 1.00 0.00 H new ATOM 0 HB2 SER A 16 1.355 4.557 3.804 1.00 0.00 H new ATOM 0 HB3 SER A 16 0.410 3.645 4.964 1.00 0.00 H new ATOM 0 HG SER A 16 2.565 4.130 5.775 1.00 0.00 H new ATOM 222 N CYS A 17 -0.871 1.659 2.596 1.00 0.00 N ATOM 223 CA CYS A 17 -2.104 1.689 1.748 1.00 0.00 C ATOM 224 C CYS A 17 -2.977 2.920 2.052 1.00 0.00 C ATOM 225 O CYS A 17 -3.936 2.866 2.799 1.00 0.00 O ATOM 226 CB CYS A 17 -2.886 0.385 1.999 1.00 0.00 C ATOM 227 SG CYS A 17 -2.359 -1.037 1.014 1.00 0.00 S ATOM 0 H CYS A 17 -0.831 0.892 3.268 1.00 0.00 H new ATOM 0 HA CYS A 17 -1.820 1.764 0.698 1.00 0.00 H new ATOM 0 HB2 CYS A 17 -2.799 0.127 3.054 1.00 0.00 H new ATOM 0 HB3 CYS A 17 -3.942 0.571 1.802 1.00 0.00 H new ATOM 232 N SER A 18 -2.584 4.005 1.436 1.00 0.00 N ATOM 233 CA SER A 18 -3.289 5.312 1.587 1.00 0.00 C ATOM 234 C SER A 18 -4.279 5.359 0.426 1.00 0.00 C ATOM 235 O SER A 18 -3.863 5.231 -0.707 1.00 0.00 O ATOM 236 CB SER A 18 -2.264 6.458 1.480 1.00 0.00 C ATOM 237 OG SER A 18 -1.210 6.082 2.356 1.00 0.00 O ATOM 0 H SER A 18 -1.776 4.038 0.814 1.00 0.00 H new ATOM 0 HA SER A 18 -3.793 5.416 2.548 1.00 0.00 H new ATOM 0 HB2 SER A 18 -1.906 6.575 0.457 1.00 0.00 H new ATOM 0 HB3 SER A 18 -2.703 7.411 1.775 1.00 0.00 H new ATOM 0 HG SER A 18 -0.511 6.769 2.341 1.00 0.00 H new ATOM 243 N ASN A 19 -5.541 5.535 0.740 1.00 0.00 N ATOM 244 CA ASN A 19 -6.637 5.598 -0.287 1.00 0.00 C ATOM 245 C ASN A 19 -6.494 4.444 -1.296 1.00 0.00 C ATOM 246 O ASN A 19 -6.653 4.598 -2.492 1.00 0.00 O ATOM 247 CB ASN A 19 -6.594 6.985 -1.022 1.00 0.00 C ATOM 248 CG ASN A 19 -5.269 7.292 -1.734 1.00 0.00 C ATOM 249 OD1 ASN A 19 -5.050 6.901 -2.863 1.00 0.00 O ATOM 250 ND2 ASN A 19 -4.361 7.993 -1.112 1.00 0.00 N ATOM 0 H ASN A 19 -5.870 5.642 1.700 1.00 0.00 H new ATOM 0 HA ASN A 19 -7.600 5.494 0.212 1.00 0.00 H new ATOM 0 HB2 ASN A 19 -7.401 7.018 -1.754 1.00 0.00 H new ATOM 0 HB3 ASN A 19 -6.791 7.773 -0.295 1.00 0.00 H new ATOM 0 HD21 ASN A 19 -3.477 8.208 -1.574 1.00 0.00 H new ATOM 0 HD22 ASN A 19 -4.535 8.326 -0.164 1.00 0.00 H new ATOM 257 N ARG A 20 -6.191 3.310 -0.719 1.00 0.00 N ATOM 258 CA ARG A 20 -5.990 2.028 -1.465 1.00 0.00 C ATOM 259 C ARG A 20 -4.875 2.147 -2.514 1.00 0.00 C ATOM 260 O ARG A 20 -4.951 1.613 -3.601 1.00 0.00 O ATOM 261 CB ARG A 20 -7.323 1.601 -2.156 1.00 0.00 C ATOM 262 CG ARG A 20 -8.278 0.935 -1.125 1.00 0.00 C ATOM 263 CD ARG A 20 -9.487 1.842 -0.901 1.00 0.00 C ATOM 264 NE ARG A 20 -9.094 2.942 0.037 1.00 0.00 N ATOM 265 CZ ARG A 20 -8.907 2.724 1.317 1.00 0.00 C ATOM 266 NH1 ARG A 20 -9.064 1.528 1.820 1.00 0.00 N ATOM 267 NH2 ARG A 20 -8.560 3.729 2.071 1.00 0.00 N ATOM 0 H ARG A 20 -6.069 3.216 0.289 1.00 0.00 H new ATOM 0 HA ARG A 20 -5.689 1.269 -0.744 1.00 0.00 H new ATOM 0 HB2 ARG A 20 -7.806 2.472 -2.599 1.00 0.00 H new ATOM 0 HB3 ARG A 20 -7.113 0.906 -2.969 1.00 0.00 H new ATOM 0 HG2 ARG A 20 -8.602 -0.040 -1.489 1.00 0.00 H new ATOM 0 HG3 ARG A 20 -7.755 0.766 -0.183 1.00 0.00 H new ATOM 0 HD2 ARG A 20 -9.829 2.258 -1.849 1.00 0.00 H new ATOM 0 HD3 ARG A 20 -10.317 1.270 -0.486 1.00 0.00 H new ATOM 0 HE ARG A 20 -8.968 3.886 -0.329 1.00 0.00 H new ATOM 0 HH11 ARG A 20 -9.335 0.752 1.216 1.00 0.00 H new ATOM 0 HH12 ARG A 20 -8.916 1.370 2.817 1.00 0.00 H new ATOM 0 HH21 ARG A 20 -8.441 4.656 1.662 1.00 0.00 H new ATOM 0 HH22 ARG A 20 -8.408 3.589 3.070 1.00 0.00 H new ATOM 281 N VAL A 21 -3.871 2.889 -2.141 1.00 0.00 N ATOM 282 CA VAL A 21 -2.678 3.112 -3.016 1.00 0.00 C ATOM 283 C VAL A 21 -1.449 2.983 -2.099 1.00 0.00 C ATOM 284 O VAL A 21 -1.338 3.741 -1.154 1.00 0.00 O ATOM 285 CB VAL A 21 -2.748 4.528 -3.651 1.00 0.00 C ATOM 286 CG1 VAL A 21 -1.424 4.841 -4.396 1.00 0.00 C ATOM 287 CG2 VAL A 21 -3.890 4.550 -4.687 1.00 0.00 C ATOM 0 H VAL A 21 -3.823 3.365 -1.240 1.00 0.00 H new ATOM 0 HA VAL A 21 -2.632 2.393 -3.834 1.00 0.00 H new ATOM 0 HB VAL A 21 -2.915 5.264 -2.864 1.00 0.00 H new ATOM 0 HG11 VAL A 21 -1.482 5.836 -4.838 1.00 0.00 H new ATOM 0 HG12 VAL A 21 -0.593 4.805 -3.692 1.00 0.00 H new ATOM 0 HG13 VAL A 21 -1.266 4.103 -5.182 1.00 0.00 H new ATOM 0 HG21 VAL A 21 -3.950 5.539 -5.141 1.00 0.00 H new ATOM 0 HG22 VAL A 21 -3.694 3.807 -5.460 1.00 0.00 H new ATOM 0 HG23 VAL A 21 -4.834 4.319 -4.193 1.00 0.00 H new ATOM 297 N CYS A 22 -0.566 2.052 -2.375 1.00 0.00 N ATOM 298 CA CYS A 22 0.652 1.894 -1.506 1.00 0.00 C ATOM 299 C CYS A 22 1.444 3.220 -1.593 1.00 0.00 C ATOM 300 O CYS A 22 1.792 3.665 -2.672 1.00 0.00 O ATOM 301 CB CYS A 22 1.487 0.708 -2.028 1.00 0.00 C ATOM 302 SG CYS A 22 1.899 -0.616 -0.862 1.00 0.00 S ATOM 0 H CYS A 22 -0.632 1.399 -3.156 1.00 0.00 H new ATOM 0 HA CYS A 22 0.391 1.688 -0.468 1.00 0.00 H new ATOM 0 HB2 CYS A 22 0.948 0.262 -2.864 1.00 0.00 H new ATOM 0 HB3 CYS A 22 2.421 1.106 -2.426 1.00 0.00 H new ATOM 307 N TYR A 23 1.694 3.802 -0.446 1.00 0.00 N ATOM 308 CA TYR A 23 2.438 5.101 -0.349 1.00 0.00 C ATOM 309 C TYR A 23 3.514 5.146 0.748 1.00 0.00 C ATOM 310 O TYR A 23 3.222 4.885 1.898 1.00 0.00 O ATOM 311 CB TYR A 23 1.408 6.214 -0.089 1.00 0.00 C ATOM 312 CG TYR A 23 1.352 7.176 -1.273 1.00 0.00 C ATOM 313 CD1 TYR A 23 2.332 8.133 -1.437 1.00 0.00 C ATOM 314 CD2 TYR A 23 0.320 7.099 -2.186 1.00 0.00 C ATOM 315 CE1 TYR A 23 2.279 9.002 -2.500 1.00 0.00 C ATOM 316 CE2 TYR A 23 0.269 7.969 -3.251 1.00 0.00 C ATOM 317 CZ TYR A 23 1.248 8.927 -3.416 1.00 0.00 C ATOM 318 OH TYR A 23 1.199 9.800 -4.483 1.00 0.00 O ATOM 0 H TYR A 23 1.405 3.420 0.455 1.00 0.00 H new ATOM 0 HA TYR A 23 2.973 5.231 -1.290 1.00 0.00 H new ATOM 0 HB2 TYR A 23 0.424 5.776 0.078 1.00 0.00 H new ATOM 0 HB3 TYR A 23 1.673 6.758 0.818 1.00 0.00 H new ATOM 0 HD1 TYR A 23 3.144 8.199 -0.728 1.00 0.00 H new ATOM 0 HD2 TYR A 23 -0.451 6.353 -2.064 1.00 0.00 H new ATOM 0 HE1 TYR A 23 3.049 9.749 -2.620 1.00 0.00 H new ATOM 0 HE2 TYR A 23 -0.542 7.902 -3.961 1.00 0.00 H new ATOM 0 HH TYR A 23 0.408 9.606 -5.028 1.00 0.00 H new ATOM 328 N ASN A 24 4.718 5.483 0.365 1.00 0.00 N ATOM 329 CA ASN A 24 5.859 5.572 1.332 1.00 0.00 C ATOM 330 C ASN A 24 6.501 6.937 1.049 1.00 0.00 C ATOM 331 O ASN A 24 7.656 7.035 0.676 1.00 0.00 O ATOM 332 CB ASN A 24 6.848 4.416 1.056 1.00 0.00 C ATOM 333 CG ASN A 24 7.817 4.244 2.213 1.00 0.00 C ATOM 334 OD1 ASN A 24 8.587 3.202 2.170 1.00 0.00 O flip ATOM 335 ND2 ASN A 24 7.894 5.021 3.145 1.00 0.00 N flip ATOM 0 H ASN A 24 4.966 5.706 -0.599 1.00 0.00 H new ATOM 0 HA ASN A 24 5.553 5.487 2.375 1.00 0.00 H new ATOM 0 HB2 ASN A 24 6.296 3.490 0.898 1.00 0.00 H new ATOM 0 HB3 ASN A 24 7.402 4.617 0.139 1.00 0.00 H new ATOM 0 HD21 ASN A 24 7.287 5.840 3.177 1.00 0.00 H new ATOM 0 HD22 ASN A 24 8.565 4.853 3.895 1.00 0.00 H new ATOM 342 N GLY A 25 5.702 7.958 1.248 1.00 0.00 N ATOM 343 CA GLY A 25 6.131 9.355 1.017 1.00 0.00 C ATOM 344 C GLY A 25 5.792 9.619 -0.457 1.00 0.00 C ATOM 345 O GLY A 25 5.153 10.594 -0.806 1.00 0.00 O ATOM 0 H GLY A 25 4.739 7.866 1.572 1.00 0.00 H new ATOM 0 HA2 GLY A 25 5.605 10.046 1.676 1.00 0.00 H new ATOM 0 HA3 GLY A 25 7.197 9.480 1.208 1.00 0.00 H new ATOM 349 N ILE A 26 6.256 8.701 -1.265 1.00 0.00 N ATOM 350 CA ILE A 26 6.065 8.703 -2.734 1.00 0.00 C ATOM 351 C ILE A 26 5.395 7.343 -3.019 1.00 0.00 C ATOM 352 O ILE A 26 5.642 6.400 -2.290 1.00 0.00 O ATOM 353 CB ILE A 26 7.437 8.795 -3.428 1.00 0.00 C ATOM 354 CG1 ILE A 26 8.533 7.901 -2.735 1.00 0.00 C ATOM 355 CG2 ILE A 26 7.862 10.275 -3.518 1.00 0.00 C ATOM 356 CD1 ILE A 26 9.292 8.636 -1.602 1.00 0.00 C ATOM 0 H ILE A 26 6.794 7.901 -0.933 1.00 0.00 H new ATOM 0 HA ILE A 26 5.469 9.541 -3.097 1.00 0.00 H new ATOM 0 HB ILE A 26 7.339 8.393 -4.436 1.00 0.00 H new ATOM 0 HG12 ILE A 26 8.060 7.008 -2.327 1.00 0.00 H new ATOM 0 HG13 ILE A 26 9.249 7.567 -3.486 1.00 0.00 H new ATOM 0 HG21 ILE A 26 8.833 10.346 -4.009 1.00 0.00 H new ATOM 0 HG22 ILE A 26 7.123 10.831 -4.094 1.00 0.00 H new ATOM 0 HG23 ILE A 26 7.931 10.695 -2.515 1.00 0.00 H new ATOM 0 HD11 ILE A 26 10.033 7.966 -1.166 1.00 0.00 H new ATOM 0 HD12 ILE A 26 9.793 9.514 -2.010 1.00 0.00 H new ATOM 0 HD13 ILE A 26 8.585 8.946 -0.832 1.00 0.00 H new ATOM 368 N PRO A 27 4.579 7.244 -4.042 1.00 0.00 N ATOM 369 CA PRO A 27 3.777 6.020 -4.300 1.00 0.00 C ATOM 370 C PRO A 27 4.697 4.830 -4.614 1.00 0.00 C ATOM 371 O PRO A 27 5.902 4.974 -4.714 1.00 0.00 O ATOM 372 CB PRO A 27 2.868 6.364 -5.457 1.00 0.00 C ATOM 373 CG PRO A 27 3.469 7.569 -6.111 1.00 0.00 C ATOM 374 CD PRO A 27 4.332 8.286 -5.076 1.00 0.00 C ATOM 0 HA PRO A 27 3.192 5.718 -3.432 1.00 0.00 H new ATOM 0 HB2 PRO A 27 2.799 5.533 -6.159 1.00 0.00 H new ATOM 0 HB3 PRO A 27 1.856 6.573 -5.109 1.00 0.00 H new ATOM 0 HG2 PRO A 27 4.071 7.276 -6.971 1.00 0.00 H new ATOM 0 HG3 PRO A 27 2.687 8.232 -6.480 1.00 0.00 H new ATOM 0 HD2 PRO A 27 5.264 8.647 -5.512 1.00 0.00 H new ATOM 0 HD3 PRO A 27 3.819 9.152 -4.658 1.00 0.00 H new ATOM 382 N CYS A 28 4.086 3.688 -4.760 1.00 0.00 N ATOM 383 CA CYS A 28 4.842 2.434 -5.069 1.00 0.00 C ATOM 384 C CYS A 28 3.949 1.508 -5.901 1.00 0.00 C ATOM 385 O CYS A 28 4.187 0.318 -5.973 1.00 0.00 O ATOM 386 CB CYS A 28 5.236 1.732 -3.752 1.00 0.00 C ATOM 387 SG CYS A 28 5.673 2.740 -2.315 1.00 0.00 S ATOM 0 H CYS A 28 3.077 3.565 -4.677 1.00 0.00 H new ATOM 0 HA CYS A 28 5.745 2.674 -5.630 1.00 0.00 H new ATOM 0 HB2 CYS A 28 4.406 1.088 -3.462 1.00 0.00 H new ATOM 0 HB3 CYS A 28 6.084 1.081 -3.967 1.00 0.00 H new ATOM 392 N ALA A 29 2.944 2.089 -6.510 1.00 0.00 N ATOM 393 CA ALA A 29 1.980 1.318 -7.358 1.00 0.00 C ATOM 394 C ALA A 29 1.232 0.283 -6.499 1.00 0.00 C ATOM 395 O ALA A 29 1.363 0.277 -5.289 1.00 0.00 O ATOM 396 CB ALA A 29 2.757 0.614 -8.504 1.00 0.00 C ATOM 0 H ALA A 29 2.747 3.088 -6.454 1.00 0.00 H new ATOM 0 HA ALA A 29 1.246 1.999 -7.789 1.00 0.00 H new ATOM 0 HB1 ALA A 29 2.059 0.051 -9.124 1.00 0.00 H new ATOM 0 HB2 ALA A 29 3.263 1.362 -9.114 1.00 0.00 H new ATOM 0 HB3 ALA A 29 3.495 -0.066 -8.079 1.00 0.00 H new ATOM 402 N GLU A 30 0.474 -0.553 -7.164 1.00 0.00 N ATOM 403 CA GLU A 30 -0.333 -1.632 -6.509 1.00 0.00 C ATOM 404 C GLU A 30 -1.382 -1.024 -5.566 1.00 0.00 C ATOM 405 O GLU A 30 -1.062 -0.527 -4.503 1.00 0.00 O ATOM 406 CB GLU A 30 0.593 -2.604 -5.701 1.00 0.00 C ATOM 407 CG GLU A 30 -0.271 -3.688 -4.983 1.00 0.00 C ATOM 408 CD GLU A 30 -1.170 -4.429 -5.991 1.00 0.00 C ATOM 409 OE1 GLU A 30 -0.629 -5.284 -6.673 1.00 0.00 O ATOM 410 OE2 GLU A 30 -2.344 -4.096 -6.021 1.00 0.00 O ATOM 0 H GLU A 30 0.378 -0.530 -8.179 1.00 0.00 H new ATOM 0 HA GLU A 30 -0.839 -2.194 -7.294 1.00 0.00 H new ATOM 0 HB2 GLU A 30 1.307 -3.082 -6.372 1.00 0.00 H new ATOM 0 HB3 GLU A 30 1.171 -2.043 -4.967 1.00 0.00 H new ATOM 0 HG2 GLU A 30 0.380 -4.401 -4.477 1.00 0.00 H new ATOM 0 HG3 GLU A 30 -0.887 -3.219 -4.216 1.00 0.00 H new