USER MOD reduce.3.24.130724 H: found=0, std=0, add=226, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 226 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 34 GLY C :(NH2R) USER MOD NoAdj-H: A 1 SER H2 : A 1 SER N : A 34 GLY C :(NH2R) USER MOD Single : A 1 SER N :NH3+ -172:sc= 0 (180deg=-0.0934) USER MOD Single : A 1 SER OG : rot 180:sc= 0.176 USER MOD Single : A 3 SER OG : rot 180:sc= 0 USER MOD Single : A 10 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 13 LYS NZ :NH3+ -170:sc= 1.07 (180deg=0.99) USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 19 SER OG : rot 180:sc= 0 USER MOD Single : A 30 ASN : amide:sc= -0.0064 K(o=-0.0064,f=-2.3) USER MOD Single : A 32 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N SER A 1 3.505 0.577 -1.233 1.00 0.00 N ATOM 2 CA SER A 1 2.857 1.871 -1.503 1.00 0.00 C ATOM 3 C SER A 1 2.426 2.013 -2.969 1.00 0.00 C ATOM 4 O SER A 1 3.251 1.909 -3.880 1.00 0.00 O ATOM 5 CB SER A 1 3.773 3.034 -1.112 1.00 0.00 C ATOM 6 OG SER A 1 2.996 4.215 -0.996 1.00 0.00 O ATOM 0 H3 SER A 1 3.656 0.471 -0.209 1.00 0.00 H new ATOM 0 HA SER A 1 1.957 1.903 -0.889 1.00 0.00 H new ATOM 0 HB2 SER A 1 4.273 2.818 -0.168 1.00 0.00 H new ATOM 0 HB3 SER A 1 4.552 3.168 -1.862 1.00 0.00 H new ATOM 0 HG SER A 1 3.575 4.964 -0.744 1.00 0.00 H new ATOM 12 N GLY A 2 1.131 2.265 -3.193 1.00 0.00 N ATOM 13 CA GLY A 2 0.557 2.588 -4.507 1.00 0.00 C ATOM 14 C GLY A 2 0.224 4.077 -4.679 1.00 0.00 C ATOM 15 O GLY A 2 -0.330 4.460 -5.712 1.00 0.00 O ATOM 0 H GLY A 2 0.435 2.250 -2.448 1.00 0.00 H new ATOM 0 HA2 GLY A 2 1.259 2.288 -5.285 1.00 0.00 H new ATOM 0 HA3 GLY A 2 -0.350 2.001 -4.653 1.00 0.00 H new ATOM 19 N SER A 3 0.536 4.911 -3.677 1.00 0.00 N ATOM 20 CA SER A 3 0.269 6.363 -3.613 1.00 0.00 C ATOM 21 C SER A 3 -1.218 6.760 -3.751 1.00 0.00 C ATOM 22 O SER A 3 -1.537 7.919 -4.018 1.00 0.00 O ATOM 23 CB SER A 3 1.154 7.125 -4.617 1.00 0.00 C ATOM 24 OG SER A 3 2.533 6.818 -4.440 1.00 0.00 O ATOM 0 H SER A 3 1.009 4.575 -2.838 1.00 0.00 H new ATOM 0 HA SER A 3 0.536 6.661 -2.599 1.00 0.00 H new ATOM 0 HB2 SER A 3 0.852 6.872 -5.633 1.00 0.00 H new ATOM 0 HB3 SER A 3 1.001 8.197 -4.496 1.00 0.00 H new ATOM 0 HG SER A 3 3.066 7.317 -5.094 1.00 0.00 H new ATOM 30 N ASP A 4 -2.144 5.808 -3.577 1.00 0.00 N ATOM 31 CA ASP A 4 -3.579 5.956 -3.873 1.00 0.00 C ATOM 32 C ASP A 4 -4.319 6.968 -2.969 1.00 0.00 C ATOM 33 O ASP A 4 -5.297 7.583 -3.398 1.00 0.00 O ATOM 34 CB ASP A 4 -4.230 4.566 -3.773 1.00 0.00 C ATOM 35 CG ASP A 4 -5.697 4.576 -4.232 1.00 0.00 C ATOM 36 OD1 ASP A 4 -5.949 4.728 -5.453 1.00 0.00 O ATOM 37 OD2 ASP A 4 -6.603 4.406 -3.381 1.00 0.00 O ATOM 0 H ASP A 4 -1.910 4.884 -3.215 1.00 0.00 H new ATOM 0 HA ASP A 4 -3.665 6.369 -4.878 1.00 0.00 H new ATOM 0 HB2 ASP A 4 -3.666 3.858 -4.381 1.00 0.00 H new ATOM 0 HB3 ASP A 4 -4.176 4.215 -2.742 1.00 0.00 H new ATOM 42 N GLY A 5 -3.842 7.165 -1.734 1.00 0.00 N ATOM 43 CA GLY A 5 -4.450 8.058 -0.733 1.00 0.00 C ATOM 44 C GLY A 5 -3.499 8.543 0.372 1.00 0.00 C ATOM 45 O GLY A 5 -3.959 8.971 1.433 1.00 0.00 O ATOM 0 H GLY A 5 -3.002 6.698 -1.392 1.00 0.00 H new ATOM 0 HA2 GLY A 5 -4.859 8.928 -1.246 1.00 0.00 H new ATOM 0 HA3 GLY A 5 -5.288 7.539 -0.268 1.00 0.00 H new ATOM 49 N GLY A 6 -2.182 8.452 0.158 1.00 0.00 N ATOM 50 CA GLY A 6 -1.140 8.723 1.156 1.00 0.00 C ATOM 51 C GLY A 6 0.190 8.040 0.813 1.00 0.00 C ATOM 52 O GLY A 6 0.420 7.649 -0.333 1.00 0.00 O ATOM 0 H GLY A 6 -1.798 8.178 -0.746 1.00 0.00 H new ATOM 0 HA2 GLY A 6 -0.984 9.799 1.231 1.00 0.00 H new ATOM 0 HA3 GLY A 6 -1.479 8.381 2.134 1.00 0.00 H new ATOM 56 N VAL A 7 1.045 7.853 1.822 1.00 0.00 N ATOM 57 CA VAL A 7 2.295 7.068 1.754 1.00 0.00 C ATOM 58 C VAL A 7 2.159 5.821 2.617 1.00 0.00 C ATOM 59 O VAL A 7 1.994 5.934 3.835 1.00 0.00 O ATOM 60 CB VAL A 7 3.508 7.892 2.236 1.00 0.00 C ATOM 61 CG1 VAL A 7 4.816 7.091 2.144 1.00 0.00 C ATOM 62 CG2 VAL A 7 3.686 9.156 1.382 1.00 0.00 C ATOM 0 H VAL A 7 0.886 8.256 2.745 1.00 0.00 H new ATOM 0 HA VAL A 7 2.463 6.791 0.713 1.00 0.00 H new ATOM 0 HB VAL A 7 3.305 8.152 3.275 1.00 0.00 H new ATOM 0 HG11 VAL A 7 5.645 7.707 2.492 1.00 0.00 H new ATOM 0 HG12 VAL A 7 4.741 6.199 2.765 1.00 0.00 H new ATOM 0 HG13 VAL A 7 4.991 6.798 1.109 1.00 0.00 H new ATOM 0 HG21 VAL A 7 4.547 9.720 1.741 1.00 0.00 H new ATOM 0 HG22 VAL A 7 3.846 8.873 0.342 1.00 0.00 H new ATOM 0 HG23 VAL A 7 2.791 9.774 1.456 1.00 0.00 H new ATOM 72 N CYS A 8 2.234 4.630 2.016 1.00 0.00 N ATOM 73 CA CYS A 8 2.339 3.409 2.810 1.00 0.00 C ATOM 74 C CYS A 8 3.797 3.203 3.287 1.00 0.00 C ATOM 75 O CYS A 8 4.708 3.262 2.459 1.00 0.00 O ATOM 76 CB CYS A 8 1.886 2.189 2.007 1.00 0.00 C ATOM 77 SG CYS A 8 1.430 0.824 3.089 1.00 0.00 S ATOM 0 H CYS A 8 2.224 4.489 1.006 1.00 0.00 H new ATOM 0 HA CYS A 8 1.686 3.517 3.676 1.00 0.00 H new ATOM 0 HB2 CYS A 8 1.036 2.459 1.381 1.00 0.00 H new ATOM 0 HB3 CYS A 8 2.687 1.874 1.338 1.00 0.00 H new ATOM 82 N PRO A 9 4.053 2.897 4.575 1.00 0.00 N ATOM 83 CA PRO A 9 5.389 2.577 5.107 1.00 0.00 C ATOM 84 C PRO A 9 5.994 1.223 4.650 1.00 0.00 C ATOM 85 O PRO A 9 7.055 0.838 5.145 1.00 0.00 O ATOM 86 CB PRO A 9 5.246 2.681 6.633 1.00 0.00 C ATOM 87 CG PRO A 9 3.765 2.422 6.886 1.00 0.00 C ATOM 88 CD PRO A 9 3.102 3.049 5.664 1.00 0.00 C ATOM 0 HA PRO A 9 6.118 3.279 4.703 1.00 0.00 H new ATOM 0 HB2 PRO A 9 5.872 1.948 7.143 1.00 0.00 H new ATOM 0 HB3 PRO A 9 5.546 3.664 6.995 1.00 0.00 H new ATOM 0 HG2 PRO A 9 3.548 1.357 6.963 1.00 0.00 H new ATOM 0 HG3 PRO A 9 3.426 2.884 7.813 1.00 0.00 H new ATOM 0 HD2 PRO A 9 2.160 2.552 5.432 1.00 0.00 H new ATOM 0 HD3 PRO A 9 2.873 4.100 5.840 1.00 0.00 H new ATOM 96 N LYS A 10 5.366 0.518 3.692 1.00 0.00 N ATOM 97 CA LYS A 10 5.832 -0.725 3.033 1.00 0.00 C ATOM 98 C LYS A 10 6.178 -1.856 4.018 1.00 0.00 C ATOM 99 O LYS A 10 7.336 -2.246 4.183 1.00 0.00 O ATOM 100 CB LYS A 10 6.989 -0.423 2.052 1.00 0.00 C ATOM 101 CG LYS A 10 6.603 0.575 0.948 1.00 0.00 C ATOM 102 CD LYS A 10 7.714 0.772 -0.097 1.00 0.00 C ATOM 103 CE LYS A 10 8.940 1.476 0.500 1.00 0.00 C ATOM 104 NZ LYS A 10 9.989 1.715 -0.527 1.00 0.00 N ATOM 0 H LYS A 10 4.460 0.817 3.331 1.00 0.00 H new ATOM 0 HA LYS A 10 4.990 -1.108 2.457 1.00 0.00 H new ATOM 0 HB2 LYS A 10 7.836 -0.026 2.611 1.00 0.00 H new ATOM 0 HB3 LYS A 10 7.319 -1.354 1.592 1.00 0.00 H new ATOM 0 HG2 LYS A 10 5.700 0.225 0.449 1.00 0.00 H new ATOM 0 HG3 LYS A 10 6.364 1.537 1.402 1.00 0.00 H new ATOM 0 HD2 LYS A 10 8.011 -0.197 -0.499 1.00 0.00 H new ATOM 0 HD3 LYS A 10 7.329 1.358 -0.931 1.00 0.00 H new ATOM 0 HE2 LYS A 10 8.637 2.427 0.939 1.00 0.00 H new ATOM 0 HE3 LYS A 10 9.351 0.869 1.307 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 10.802 2.192 -0.088 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 10.296 0.806 -0.928 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 9.603 2.315 -1.284 1.00 0.00 H new ATOM 118 N ILE A 11 5.144 -2.413 4.650 1.00 0.00 N ATOM 119 CA ILE A 11 5.235 -3.567 5.553 1.00 0.00 C ATOM 120 C ILE A 11 5.360 -4.880 4.762 1.00 0.00 C ATOM 121 O ILE A 11 4.825 -5.023 3.663 1.00 0.00 O ATOM 122 CB ILE A 11 4.024 -3.605 6.520 1.00 0.00 C ATOM 123 CG1 ILE A 11 2.657 -3.697 5.795 1.00 0.00 C ATOM 124 CG2 ILE A 11 4.082 -2.377 7.449 1.00 0.00 C ATOM 125 CD1 ILE A 11 1.467 -3.921 6.740 1.00 0.00 C ATOM 0 H ILE A 11 4.191 -2.065 4.546 1.00 0.00 H new ATOM 0 HA ILE A 11 6.139 -3.458 6.153 1.00 0.00 H new ATOM 0 HB ILE A 11 4.100 -4.520 7.107 1.00 0.00 H new ATOM 0 HG12 ILE A 11 2.493 -2.779 5.231 1.00 0.00 H new ATOM 0 HG13 ILE A 11 2.694 -4.512 5.073 1.00 0.00 H new ATOM 0 HG21 ILE A 11 3.233 -2.397 8.132 1.00 0.00 H new ATOM 0 HG22 ILE A 11 5.009 -2.398 8.022 1.00 0.00 H new ATOM 0 HG23 ILE A 11 4.045 -1.466 6.851 1.00 0.00 H new ATOM 0 HD11 ILE A 11 0.546 -3.975 6.159 1.00 0.00 H new ATOM 0 HD12 ILE A 11 1.606 -4.854 7.286 1.00 0.00 H new ATOM 0 HD13 ILE A 11 1.403 -3.094 7.447 1.00 0.00 H new ATOM 137 N LEU A 12 6.024 -5.874 5.356 1.00 0.00 N ATOM 138 CA LEU A 12 6.258 -7.219 4.790 1.00 0.00 C ATOM 139 C LEU A 12 5.038 -8.163 4.918 1.00 0.00 C ATOM 140 O LEU A 12 5.181 -9.386 4.973 1.00 0.00 O ATOM 141 CB LEU A 12 7.531 -7.837 5.406 1.00 0.00 C ATOM 142 CG LEU A 12 8.826 -7.026 5.196 1.00 0.00 C ATOM 143 CD1 LEU A 12 9.991 -7.736 5.887 1.00 0.00 C ATOM 144 CD2 LEU A 12 9.183 -6.862 3.716 1.00 0.00 C ATOM 0 H LEU A 12 6.434 -5.767 6.284 1.00 0.00 H new ATOM 0 HA LEU A 12 6.409 -7.095 3.718 1.00 0.00 H new ATOM 0 HB2 LEU A 12 7.371 -7.965 6.477 1.00 0.00 H new ATOM 0 HB3 LEU A 12 7.673 -8.832 4.984 1.00 0.00 H new ATOM 0 HG LEU A 12 8.652 -6.037 5.620 1.00 0.00 H new ATOM 0 HD11 LEU A 12 10.906 -7.163 5.738 1.00 0.00 H new ATOM 0 HD12 LEU A 12 9.785 -7.820 6.954 1.00 0.00 H new ATOM 0 HD13 LEU A 12 10.114 -8.732 5.462 1.00 0.00 H new ATOM 0 HD21 LEU A 12 10.102 -6.284 3.625 1.00 0.00 H new ATOM 0 HD22 LEU A 12 9.326 -7.844 3.265 1.00 0.00 H new ATOM 0 HD23 LEU A 12 8.375 -6.341 3.202 1.00 0.00 H new ATOM 156 N LYS A 13 3.823 -7.609 4.970 1.00 0.00 N ATOM 157 CA LYS A 13 2.555 -8.352 4.944 1.00 0.00 C ATOM 158 C LYS A 13 2.332 -8.985 3.564 1.00 0.00 C ATOM 159 O LYS A 13 2.195 -8.270 2.568 1.00 0.00 O ATOM 160 CB LYS A 13 1.419 -7.395 5.341 1.00 0.00 C ATOM 161 CG LYS A 13 0.114 -8.146 5.622 1.00 0.00 C ATOM 162 CD LYS A 13 -1.001 -7.180 6.044 1.00 0.00 C ATOM 163 CE LYS A 13 -2.208 -7.982 6.539 1.00 0.00 C ATOM 164 NZ LYS A 13 -3.367 -7.100 6.824 1.00 0.00 N ATOM 0 H LYS A 13 3.688 -6.600 5.033 1.00 0.00 H new ATOM 0 HA LYS A 13 2.580 -9.174 5.660 1.00 0.00 H new ATOM 0 HB2 LYS A 13 1.712 -6.831 6.227 1.00 0.00 H new ATOM 0 HB3 LYS A 13 1.257 -6.672 4.542 1.00 0.00 H new ATOM 0 HG2 LYS A 13 -0.193 -8.693 4.731 1.00 0.00 H new ATOM 0 HG3 LYS A 13 0.277 -8.883 6.408 1.00 0.00 H new ATOM 0 HD2 LYS A 13 -0.644 -6.516 6.831 1.00 0.00 H new ATOM 0 HD3 LYS A 13 -1.289 -6.550 5.203 1.00 0.00 H new ATOM 0 HE2 LYS A 13 -2.488 -8.721 5.788 1.00 0.00 H new ATOM 0 HE3 LYS A 13 -1.937 -8.531 7.441 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 -4.105 -7.644 7.314 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 -3.062 -6.310 7.427 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 -3.747 -6.727 5.931 1.00 0.00 H new ATOM 178 N LYS A 14 2.317 -10.323 3.485 1.00 0.00 N ATOM 179 CA LYS A 14 1.940 -11.074 2.279 1.00 0.00 C ATOM 180 C LYS A 14 0.463 -10.840 1.945 1.00 0.00 C ATOM 181 O LYS A 14 -0.371 -10.713 2.844 1.00 0.00 O ATOM 182 CB LYS A 14 2.180 -12.580 2.479 1.00 0.00 C ATOM 183 CG LYS A 14 3.672 -12.930 2.564 1.00 0.00 C ATOM 184 CD LYS A 14 3.933 -14.416 2.845 1.00 0.00 C ATOM 185 CE LYS A 14 3.502 -15.310 1.674 1.00 0.00 C ATOM 186 NZ LYS A 14 3.803 -16.741 1.942 1.00 0.00 N ATOM 0 H LYS A 14 2.570 -10.923 4.270 1.00 0.00 H new ATOM 0 HA LYS A 14 2.560 -10.719 1.456 1.00 0.00 H new ATOM 0 HB2 LYS A 14 1.681 -12.906 3.391 1.00 0.00 H new ATOM 0 HB3 LYS A 14 1.727 -13.130 1.654 1.00 0.00 H new ATOM 0 HG2 LYS A 14 4.156 -12.654 1.627 1.00 0.00 H new ATOM 0 HG3 LYS A 14 4.134 -12.332 3.350 1.00 0.00 H new ATOM 0 HD2 LYS A 14 4.994 -14.566 3.043 1.00 0.00 H new ATOM 0 HD3 LYS A 14 3.395 -14.714 3.745 1.00 0.00 H new ATOM 0 HE2 LYS A 14 2.433 -15.189 1.496 1.00 0.00 H new ATOM 0 HE3 LYS A 14 4.014 -14.993 0.765 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 3.499 -17.317 1.131 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 4.826 -16.859 2.087 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 3.294 -17.049 2.795 1.00 0.00 H new ATOM 200 N CYS A 15 0.143 -10.815 0.659 1.00 0.00 N ATOM 201 CA CYS A 15 -1.224 -10.590 0.160 1.00 0.00 C ATOM 202 C CYS A 15 -1.554 -11.296 -1.171 1.00 0.00 C ATOM 203 O CYS A 15 -0.683 -11.835 -1.859 1.00 0.00 O ATOM 204 CB CYS A 15 -1.424 -9.075 0.021 1.00 0.00 C ATOM 205 SG CYS A 15 -0.317 -8.304 -1.190 1.00 0.00 S ATOM 0 H CYS A 15 0.828 -10.951 -0.084 1.00 0.00 H new ATOM 0 HA CYS A 15 -1.910 -11.033 0.882 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -2.457 -8.878 -0.267 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -1.269 -8.606 0.993 1.00 0.00 H new ATOM 210 N ARG A 16 -2.840 -11.240 -1.544 1.00 0.00 N ATOM 211 CA ARG A 16 -3.420 -11.616 -2.848 1.00 0.00 C ATOM 212 C ARG A 16 -4.410 -10.565 -3.388 1.00 0.00 C ATOM 213 O ARG A 16 -4.745 -10.601 -4.573 1.00 0.00 O ATOM 214 CB ARG A 16 -4.116 -12.986 -2.743 1.00 0.00 C ATOM 215 CG ARG A 16 -3.150 -14.134 -2.397 1.00 0.00 C ATOM 216 CD ARG A 16 -3.828 -15.506 -2.506 1.00 0.00 C ATOM 217 NE ARG A 16 -4.914 -15.673 -1.518 1.00 0.00 N ATOM 218 CZ ARG A 16 -5.839 -16.616 -1.504 1.00 0.00 C ATOM 219 NH1 ARG A 16 -5.891 -17.558 -2.404 1.00 0.00 N ATOM 220 NH2 ARG A 16 -6.748 -16.632 -0.570 1.00 0.00 N ATOM 0 H ARG A 16 -3.556 -10.907 -0.899 1.00 0.00 H new ATOM 0 HA ARG A 16 -2.594 -11.671 -3.557 1.00 0.00 H new ATOM 0 HB2 ARG A 16 -4.894 -12.933 -1.982 1.00 0.00 H new ATOM 0 HB3 ARG A 16 -4.610 -13.208 -3.689 1.00 0.00 H new ATOM 0 HG2 ARG A 16 -2.291 -14.100 -3.067 1.00 0.00 H new ATOM 0 HG3 ARG A 16 -2.770 -13.996 -1.385 1.00 0.00 H new ATOM 0 HD2 ARG A 16 -4.231 -15.631 -3.511 1.00 0.00 H new ATOM 0 HD3 ARG A 16 -3.084 -16.289 -2.361 1.00 0.00 H new ATOM 0 HE ARG A 16 -4.954 -14.986 -0.765 1.00 0.00 H new ATOM 0 HH11 ARG A 16 -5.201 -17.585 -3.155 1.00 0.00 H new ATOM 0 HH12 ARG A 16 -6.622 -18.268 -2.357 1.00 0.00 H new ATOM 0 HH21 ARG A 16 -6.747 -15.914 0.155 1.00 0.00 H new ATOM 0 HH22 ARG A 16 -7.460 -17.362 -0.564 1.00 0.00 H new ATOM 234 N ARG A 17 -4.860 -9.626 -2.545 1.00 0.00 N ATOM 235 CA ARG A 17 -5.850 -8.563 -2.819 1.00 0.00 C ATOM 236 C ARG A 17 -5.323 -7.220 -2.321 1.00 0.00 C ATOM 237 O ARG A 17 -4.635 -7.180 -1.308 1.00 0.00 O ATOM 238 CB ARG A 17 -7.160 -8.854 -2.058 1.00 0.00 C ATOM 239 CG ARG A 17 -7.711 -10.281 -2.213 1.00 0.00 C ATOM 240 CD ARG A 17 -8.954 -10.504 -1.344 1.00 0.00 C ATOM 241 NE ARG A 17 -8.624 -10.464 0.094 1.00 0.00 N ATOM 242 CZ ARG A 17 -9.435 -10.601 1.122 1.00 0.00 C ATOM 243 NH1 ARG A 17 -10.714 -10.814 0.988 1.00 0.00 N ATOM 244 NH2 ARG A 17 -8.947 -10.516 2.321 1.00 0.00 N ATOM 0 H ARG A 17 -4.521 -9.582 -1.584 1.00 0.00 H new ATOM 0 HA ARG A 17 -6.027 -8.533 -3.894 1.00 0.00 H new ATOM 0 HB2 ARG A 17 -6.995 -8.660 -0.998 1.00 0.00 H new ATOM 0 HB3 ARG A 17 -7.921 -8.150 -2.397 1.00 0.00 H new ATOM 0 HG2 ARG A 17 -7.960 -10.464 -3.258 1.00 0.00 H new ATOM 0 HG3 ARG A 17 -6.940 -11.001 -1.938 1.00 0.00 H new ATOM 0 HD2 ARG A 17 -9.698 -9.740 -1.569 1.00 0.00 H new ATOM 0 HD3 ARG A 17 -9.402 -11.467 -1.589 1.00 0.00 H new ATOM 0 HE ARG A 17 -7.641 -10.310 0.320 1.00 0.00 H new ATOM 0 HH11 ARG A 17 -11.125 -10.881 0.057 1.00 0.00 H new ATOM 0 HH12 ARG A 17 -11.304 -10.914 1.814 1.00 0.00 H new ATOM 0 HH21 ARG A 17 -7.950 -10.346 2.455 1.00 0.00 H new ATOM 0 HH22 ARG A 17 -9.560 -10.619 3.130 1.00 0.00 H new ATOM 258 N ASP A 18 -5.737 -6.107 -2.923 1.00 0.00 N ATOM 259 CA ASP A 18 -5.445 -4.778 -2.351 1.00 0.00 C ATOM 260 C ASP A 18 -6.154 -4.564 -0.994 1.00 0.00 C ATOM 261 O ASP A 18 -5.675 -3.806 -0.149 1.00 0.00 O ATOM 262 CB ASP A 18 -5.822 -3.665 -3.336 1.00 0.00 C ATOM 263 CG ASP A 18 -5.150 -3.846 -4.703 1.00 0.00 C ATOM 264 OD1 ASP A 18 -3.900 -3.886 -4.750 1.00 0.00 O ATOM 265 OD2 ASP A 18 -5.871 -3.950 -5.726 1.00 0.00 O ATOM 0 H ASP A 18 -6.268 -6.089 -3.794 1.00 0.00 H new ATOM 0 HA ASP A 18 -4.371 -4.735 -2.170 1.00 0.00 H new ATOM 0 HB2 ASP A 18 -6.904 -3.648 -3.465 1.00 0.00 H new ATOM 0 HB3 ASP A 18 -5.536 -2.700 -2.918 1.00 0.00 H new ATOM 270 N SER A 19 -7.254 -5.290 -0.756 1.00 0.00 N ATOM 271 CA SER A 19 -8.027 -5.317 0.497 1.00 0.00 C ATOM 272 C SER A 19 -7.264 -5.962 1.664 1.00 0.00 C ATOM 273 O SER A 19 -7.586 -5.708 2.826 1.00 0.00 O ATOM 274 CB SER A 19 -9.334 -6.096 0.290 1.00 0.00 C ATOM 275 OG SER A 19 -10.080 -5.556 -0.789 1.00 0.00 O ATOM 0 H SER A 19 -7.650 -5.906 -1.466 1.00 0.00 H new ATOM 0 HA SER A 19 -8.222 -4.276 0.756 1.00 0.00 H new ATOM 0 HB2 SER A 19 -9.110 -7.144 0.094 1.00 0.00 H new ATOM 0 HB3 SER A 19 -9.930 -6.063 1.202 1.00 0.00 H new ATOM 0 HG SER A 19 -10.907 -6.069 -0.904 1.00 0.00 H new ATOM 281 N ASP A 20 -6.242 -6.775 1.376 1.00 0.00 N ATOM 282 CA ASP A 20 -5.329 -7.332 2.388 1.00 0.00 C ATOM 283 C ASP A 20 -4.415 -6.269 3.025 1.00 0.00 C ATOM 284 O ASP A 20 -3.911 -6.471 4.131 1.00 0.00 O ATOM 285 CB ASP A 20 -4.444 -8.400 1.727 1.00 0.00 C ATOM 286 CG ASP A 20 -5.212 -9.622 1.211 1.00 0.00 C ATOM 287 OD1 ASP A 20 -6.289 -9.966 1.752 1.00 0.00 O ATOM 288 OD2 ASP A 20 -4.723 -10.252 0.249 1.00 0.00 O ATOM 0 H ASP A 20 -6.021 -7.070 0.425 1.00 0.00 H new ATOM 0 HA ASP A 20 -5.948 -7.753 3.181 1.00 0.00 H new ATOM 0 HB2 ASP A 20 -3.906 -7.946 0.895 1.00 0.00 H new ATOM 0 HB3 ASP A 20 -3.696 -8.732 2.447 1.00 0.00 H new ATOM 293 N CYS A 21 -4.194 -5.139 2.346 1.00 0.00 N ATOM 294 CA CYS A 21 -3.188 -4.135 2.701 1.00 0.00 C ATOM 295 C CYS A 21 -3.780 -2.876 3.379 1.00 0.00 C ATOM 296 O CYS A 21 -4.953 -2.550 3.165 1.00 0.00 O ATOM 297 CB CYS A 21 -2.427 -3.783 1.417 1.00 0.00 C ATOM 298 SG CYS A 21 -1.591 -5.190 0.636 1.00 0.00 S ATOM 0 H CYS A 21 -4.725 -4.891 1.511 1.00 0.00 H new ATOM 0 HA CYS A 21 -2.518 -4.554 3.452 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -3.125 -3.348 0.702 1.00 0.00 H new ATOM 0 HB3 CYS A 21 -1.686 -3.017 1.646 1.00 0.00 H new ATOM 303 N PRO A 22 -2.981 -2.140 4.183 1.00 0.00 N ATOM 304 CA PRO A 22 -3.426 -0.911 4.848 1.00 0.00 C ATOM 305 C PRO A 22 -3.545 0.279 3.879 1.00 0.00 C ATOM 306 O PRO A 22 -2.912 0.296 2.821 1.00 0.00 O ATOM 307 CB PRO A 22 -2.376 -0.651 5.936 1.00 0.00 C ATOM 308 CG PRO A 22 -1.098 -1.235 5.335 1.00 0.00 C ATOM 309 CD PRO A 22 -1.612 -2.458 4.577 1.00 0.00 C ATOM 0 HA PRO A 22 -4.429 -1.026 5.260 1.00 0.00 H new ATOM 0 HB2 PRO A 22 -2.271 0.413 6.148 1.00 0.00 H new ATOM 0 HB3 PRO A 22 -2.639 -1.139 6.874 1.00 0.00 H new ATOM 0 HG2 PRO A 22 -0.602 -0.526 4.672 1.00 0.00 H new ATOM 0 HG3 PRO A 22 -0.377 -1.509 6.105 1.00 0.00 H new ATOM 0 HD2 PRO A 22 -0.993 -2.665 3.704 1.00 0.00 H new ATOM 0 HD3 PRO A 22 -1.584 -3.348 5.206 1.00 0.00 H new ATOM 317 N GLY A 23 -4.320 1.293 4.280 1.00 0.00 N ATOM 318 CA GLY A 23 -4.670 2.549 3.588 1.00 0.00 C ATOM 319 C GLY A 23 -4.092 2.785 2.183 1.00 0.00 C ATOM 320 O GLY A 23 -4.769 2.548 1.180 1.00 0.00 O ATOM 0 H GLY A 23 -4.768 1.254 5.196 1.00 0.00 H new ATOM 0 HA2 GLY A 23 -5.756 2.598 3.515 1.00 0.00 H new ATOM 0 HA3 GLY A 23 -4.356 3.378 4.222 1.00 0.00 H new ATOM 324 N ALA A 24 -2.862 3.306 2.112 1.00 0.00 N ATOM 325 CA ALA A 24 -2.204 3.740 0.873 1.00 0.00 C ATOM 326 C ALA A 24 -1.401 2.639 0.145 1.00 0.00 C ATOM 327 O ALA A 24 -0.922 2.863 -0.972 1.00 0.00 O ATOM 328 CB ALA A 24 -1.304 4.930 1.225 1.00 0.00 C ATOM 0 H ALA A 24 -2.280 3.442 2.938 1.00 0.00 H new ATOM 0 HA ALA A 24 -2.983 4.014 0.161 1.00 0.00 H new ATOM 0 HB1 ALA A 24 -0.797 5.281 0.326 1.00 0.00 H new ATOM 0 HB2 ALA A 24 -1.911 5.736 1.637 1.00 0.00 H new ATOM 0 HB3 ALA A 24 -0.563 4.620 1.962 1.00 0.00 H new ATOM 334 N CYS A 25 -1.230 1.459 0.750 1.00 0.00 N ATOM 335 CA CYS A 25 -0.677 0.299 0.059 1.00 0.00 C ATOM 336 C CYS A 25 -1.658 -0.310 -0.965 1.00 0.00 C ATOM 337 O CYS A 25 -2.877 -0.141 -0.913 1.00 0.00 O ATOM 338 CB CYS A 25 -0.209 -0.797 1.038 1.00 0.00 C ATOM 339 SG CYS A 25 1.431 -0.728 1.810 1.00 0.00 S ATOM 0 H CYS A 25 -1.470 1.286 1.726 1.00 0.00 H new ATOM 0 HA CYS A 25 0.190 0.677 -0.483 1.00 0.00 H new ATOM 0 HB2 CYS A 25 -0.940 -0.836 1.846 1.00 0.00 H new ATOM 0 HB3 CYS A 25 -0.271 -1.747 0.506 1.00 0.00 H new ATOM 344 N ILE A 26 -1.071 -1.100 -1.858 1.00 0.00 N ATOM 345 CA ILE A 26 -1.668 -2.022 -2.828 1.00 0.00 C ATOM 346 C ILE A 26 -0.992 -3.390 -2.657 1.00 0.00 C ATOM 347 O ILE A 26 0.077 -3.481 -2.045 1.00 0.00 O ATOM 348 CB ILE A 26 -1.467 -1.502 -4.272 1.00 0.00 C ATOM 349 CG1 ILE A 26 0.018 -1.190 -4.581 1.00 0.00 C ATOM 350 CG2 ILE A 26 -2.363 -0.273 -4.509 1.00 0.00 C ATOM 351 CD1 ILE A 26 0.346 -1.164 -6.076 1.00 0.00 C ATOM 0 H ILE A 26 -0.054 -1.114 -1.930 1.00 0.00 H new ATOM 0 HA ILE A 26 -2.741 -2.103 -2.653 1.00 0.00 H new ATOM 0 HB ILE A 26 -1.761 -2.293 -4.962 1.00 0.00 H new ATOM 0 HG12 ILE A 26 0.275 -0.224 -4.145 1.00 0.00 H new ATOM 0 HG13 ILE A 26 0.645 -1.936 -4.094 1.00 0.00 H new ATOM 0 HG21 ILE A 26 -2.220 0.091 -5.526 1.00 0.00 H new ATOM 0 HG22 ILE A 26 -3.407 -0.551 -4.367 1.00 0.00 H new ATOM 0 HG23 ILE A 26 -2.098 0.513 -3.802 1.00 0.00 H new ATOM 0 HD11 ILE A 26 1.404 -0.939 -6.213 1.00 0.00 H new ATOM 0 HD12 ILE A 26 0.122 -2.136 -6.515 1.00 0.00 H new ATOM 0 HD13 ILE A 26 -0.254 -0.398 -6.567 1.00 0.00 H new ATOM 363 N CYS A 27 -1.570 -4.446 -3.220 1.00 0.00 N ATOM 364 CA CYS A 27 -0.903 -5.739 -3.321 1.00 0.00 C ATOM 365 C CYS A 27 -0.032 -5.762 -4.585 1.00 0.00 C ATOM 366 O CYS A 27 -0.534 -5.841 -5.711 1.00 0.00 O ATOM 367 CB CYS A 27 -1.935 -6.864 -3.271 1.00 0.00 C ATOM 368 SG CYS A 27 -1.198 -8.497 -3.019 1.00 0.00 S ATOM 0 H CYS A 27 -2.509 -4.430 -3.617 1.00 0.00 H new ATOM 0 HA CYS A 27 -0.238 -5.898 -2.472 1.00 0.00 H new ATOM 0 HB2 CYS A 27 -2.642 -6.664 -2.466 1.00 0.00 H new ATOM 0 HB3 CYS A 27 -2.503 -6.869 -4.201 1.00 0.00 H new ATOM 373 N ARG A 28 1.281 -5.605 -4.393 1.00 0.00 N ATOM 374 CA ARG A 28 2.302 -5.526 -5.444 1.00 0.00 C ATOM 375 C ARG A 28 2.444 -6.872 -6.175 1.00 0.00 C ATOM 376 O ARG A 28 1.941 -7.910 -5.736 1.00 0.00 O ATOM 377 CB ARG A 28 3.644 -5.100 -4.803 1.00 0.00 C ATOM 378 CG ARG A 28 3.617 -3.742 -4.074 1.00 0.00 C ATOM 379 CD ARG A 28 3.554 -2.540 -5.023 1.00 0.00 C ATOM 380 NE ARG A 28 4.833 -2.347 -5.741 1.00 0.00 N ATOM 381 CZ ARG A 28 5.024 -1.847 -6.950 1.00 0.00 C ATOM 382 NH1 ARG A 28 4.044 -1.447 -7.709 1.00 0.00 N ATOM 383 NH2 ARG A 28 6.230 -1.742 -7.430 1.00 0.00 N ATOM 0 H ARG A 28 1.680 -5.526 -3.458 1.00 0.00 H new ATOM 0 HA ARG A 28 2.003 -4.786 -6.186 1.00 0.00 H new ATOM 0 HB2 ARG A 28 3.951 -5.869 -4.095 1.00 0.00 H new ATOM 0 HB3 ARG A 28 4.405 -5.062 -5.582 1.00 0.00 H new ATOM 0 HG2 ARG A 28 2.755 -3.714 -3.407 1.00 0.00 H new ATOM 0 HG3 ARG A 28 4.506 -3.656 -3.450 1.00 0.00 H new ATOM 0 HD2 ARG A 28 2.750 -2.686 -5.744 1.00 0.00 H new ATOM 0 HD3 ARG A 28 3.314 -1.640 -4.456 1.00 0.00 H new ATOM 0 HE ARG A 28 5.673 -2.636 -5.240 1.00 0.00 H new ATOM 0 HH11 ARG A 28 3.082 -1.513 -7.377 1.00 0.00 H new ATOM 0 HH12 ARG A 28 4.239 -1.068 -8.636 1.00 0.00 H new ATOM 0 HH21 ARG A 28 7.029 -2.046 -6.873 1.00 0.00 H new ATOM 0 HH22 ARG A 28 6.376 -1.356 -8.363 1.00 0.00 H new ATOM 397 N GLY A 29 3.181 -6.867 -7.283 1.00 0.00 N ATOM 398 CA GLY A 29 3.325 -8.011 -8.200 1.00 0.00 C ATOM 399 C GLY A 29 4.123 -9.192 -7.628 1.00 0.00 C ATOM 400 O GLY A 29 4.047 -10.306 -8.149 1.00 0.00 O ATOM 0 H GLY A 29 3.711 -6.049 -7.582 1.00 0.00 H new ATOM 0 HA2 GLY A 29 2.332 -8.362 -8.480 1.00 0.00 H new ATOM 0 HA3 GLY A 29 3.812 -7.669 -9.113 1.00 0.00 H new ATOM 404 N ASN A 30 4.866 -8.959 -6.544 1.00 0.00 N ATOM 405 CA ASN A 30 5.617 -9.972 -5.788 1.00 0.00 C ATOM 406 C ASN A 30 4.776 -10.746 -4.740 1.00 0.00 C ATOM 407 O ASN A 30 5.297 -11.666 -4.109 1.00 0.00 O ATOM 408 CB ASN A 30 6.850 -9.303 -5.148 1.00 0.00 C ATOM 409 CG ASN A 30 6.532 -8.416 -3.953 1.00 0.00 C ATOM 410 OD1 ASN A 30 5.434 -7.903 -3.792 1.00 0.00 O ATOM 411 ND2 ASN A 30 7.483 -8.207 -3.072 1.00 0.00 N ATOM 0 H ASN A 30 4.967 -8.023 -6.151 1.00 0.00 H new ATOM 0 HA ASN A 30 5.929 -10.739 -6.497 1.00 0.00 H new ATOM 0 HB2 ASN A 30 7.548 -10.079 -4.834 1.00 0.00 H new ATOM 0 HB3 ASN A 30 7.358 -8.705 -5.905 1.00 0.00 H new ATOM 0 HD21 ASN A 30 7.304 -7.619 -2.258 1.00 0.00 H new ATOM 0 HD22 ASN A 30 8.401 -8.633 -3.202 1.00 0.00 H new ATOM 418 N GLY A 31 3.499 -10.389 -4.536 1.00 0.00 N ATOM 419 CA GLY A 31 2.607 -11.038 -3.560 1.00 0.00 C ATOM 420 C GLY A 31 2.690 -10.471 -2.135 1.00 0.00 C ATOM 421 O GLY A 31 2.356 -11.166 -1.173 1.00 0.00 O ATOM 0 H GLY A 31 3.050 -9.631 -5.051 1.00 0.00 H new ATOM 0 HA2 GLY A 31 1.579 -10.948 -3.912 1.00 0.00 H new ATOM 0 HA3 GLY A 31 2.841 -12.102 -3.527 1.00 0.00 H new ATOM 425 N TYR A 32 3.135 -9.222 -1.980 1.00 0.00 N ATOM 426 CA TYR A 32 3.212 -8.488 -0.710 1.00 0.00 C ATOM 427 C TYR A 32 2.634 -7.069 -0.841 1.00 0.00 C ATOM 428 O TYR A 32 2.526 -6.516 -1.938 1.00 0.00 O ATOM 429 CB TYR A 32 4.674 -8.382 -0.271 1.00 0.00 C ATOM 430 CG TYR A 32 5.348 -9.636 0.251 1.00 0.00 C ATOM 431 CD1 TYR A 32 5.937 -10.562 -0.633 1.00 0.00 C ATOM 432 CD2 TYR A 32 5.494 -9.807 1.639 1.00 0.00 C ATOM 433 CE1 TYR A 32 6.676 -11.650 -0.130 1.00 0.00 C ATOM 434 CE2 TYR A 32 6.269 -10.867 2.149 1.00 0.00 C ATOM 435 CZ TYR A 32 6.854 -11.798 1.265 1.00 0.00 C ATOM 436 OH TYR A 32 7.582 -12.836 1.762 1.00 0.00 O ATOM 0 H TYR A 32 3.467 -8.668 -2.770 1.00 0.00 H new ATOM 0 HA TYR A 32 2.625 -9.036 0.028 1.00 0.00 H new ATOM 0 HB2 TYR A 32 5.253 -8.019 -1.120 1.00 0.00 H new ATOM 0 HB3 TYR A 32 4.736 -7.620 0.506 1.00 0.00 H new ATOM 0 HD1 TYR A 32 5.821 -10.437 -1.699 1.00 0.00 H new ATOM 0 HD2 TYR A 32 5.009 -9.122 2.318 1.00 0.00 H new ATOM 0 HE1 TYR A 32 7.107 -12.371 -0.809 1.00 0.00 H new ATOM 0 HE2 TYR A 32 6.415 -10.967 3.214 1.00 0.00 H new ATOM 0 HH TYR A 32 7.602 -12.783 2.740 1.00 0.00 H new ATOM 446 N CYS A 33 2.285 -6.456 0.288 1.00 0.00 N ATOM 447 CA CYS A 33 1.847 -5.065 0.339 1.00 0.00 C ATOM 448 C CYS A 33 2.998 -4.083 0.031 1.00 0.00 C ATOM 449 O CYS A 33 4.152 -4.312 0.405 1.00 0.00 O ATOM 450 CB CYS A 33 1.226 -4.794 1.713 1.00 0.00 C ATOM 451 SG CYS A 33 -0.252 -5.793 2.051 1.00 0.00 S ATOM 0 H CYS A 33 2.299 -6.915 1.199 1.00 0.00 H new ATOM 0 HA CYS A 33 1.098 -4.901 -0.436 1.00 0.00 H new ATOM 0 HB2 CYS A 33 1.971 -4.990 2.484 1.00 0.00 H new ATOM 0 HB3 CYS A 33 0.965 -3.738 1.783 1.00 0.00 H new ATOM 456 N GLY A 34 2.680 -2.960 -0.614 1.00 0.00 N ATOM 457 CA GLY A 34 3.610 -1.850 -0.867 1.00 0.00 C ATOM 458 C GLY A 34 2.879 -0.596 -1.350 1.00 0.00 C ATOM 459 O GLY A 34 1.743 -0.685 -1.806 1.00 0.00 O ATOM 0 H GLY A 34 1.746 -2.789 -0.986 1.00 0.00 H new ATOM 0 HA2 GLY A 34 4.160 -1.621 0.046 1.00 0.00 H new ATOM 0 HA3 GLY A 34 4.344 -2.153 -1.614 1.00 0.00 H new TER 463 GLY A 34