USER MOD reduce.3.24.130724 H: found=0, std=0, add=226, rem=0, adj=7 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+ -128:sc=-0.00511 (180deg=-2.03) USER MOD Single : A 1 SER OG : rot 62:sc= 0.238 USER MOD Single : A 3 SER OG : rot 180:sc= -0.0232 USER MOD Single : A 10 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 13 LYS NZ :NH3+ -162:sc= -0.577 (180deg=-1.03) USER MOD Single : A 14 LYS NZ :NH3+ -164:sc= -0.0356 (180deg=-0.384) USER MOD Single : A 19 SER OG : rot 180:sc= 0 USER MOD Single : A 30 ASN : amide:sc= -1.13 K(o=-1.1,f=-8.1!) USER MOD Single : A 32 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N SER A 1 2.650 11.245 1.377 1.00 0.00 N ATOM 2 CA SER A 1 3.099 11.544 2.768 1.00 0.00 C ATOM 3 C SER A 1 2.111 12.498 3.470 1.00 0.00 C ATOM 4 O SER A 1 2.446 13.614 3.823 1.00 0.00 O ATOM 5 CB SER A 1 4.516 12.165 2.682 1.00 0.00 C ATOM 6 OG SER A 1 4.366 13.310 1.853 1.00 0.00 O ATOM 0 H3 SER A 1 2.627 10.215 1.233 1.00 0.00 H new ATOM 0 HA SER A 1 3.129 10.631 3.362 1.00 0.00 H new ATOM 0 HB2 SER A 1 4.888 12.439 3.669 1.00 0.00 H new ATOM 0 HB3 SER A 1 5.231 11.460 2.256 1.00 0.00 H new ATOM 0 HG SER A 1 3.746 13.941 2.275 1.00 0.00 H new ATOM 12 N GLY A 2 0.905 12.017 3.652 1.00 0.00 N ATOM 13 CA GLY A 2 -0.167 12.824 4.321 1.00 0.00 C ATOM 14 C GLY A 2 0.203 13.271 5.746 1.00 0.00 C ATOM 15 O GLY A 2 -0.449 14.130 6.308 1.00 0.00 O ATOM 0 H GLY A 2 0.612 11.084 3.361 1.00 0.00 H new ATOM 0 HA2 GLY A 2 -0.379 13.705 3.716 1.00 0.00 H new ATOM 0 HA3 GLY A 2 -1.084 12.235 4.359 1.00 0.00 H new ATOM 19 N SER A 3 1.239 12.675 6.280 1.00 0.00 N ATOM 20 CA SER A 3 1.723 13.005 7.657 1.00 0.00 C ATOM 21 C SER A 3 3.250 12.896 7.696 1.00 0.00 C ATOM 22 O SER A 3 3.842 12.166 6.924 1.00 0.00 O ATOM 23 CB SER A 3 1.106 12.018 8.669 1.00 0.00 C ATOM 24 OG SER A 3 -0.296 12.231 8.570 1.00 0.00 O ATOM 0 H SER A 3 1.784 11.954 5.807 1.00 0.00 H new ATOM 0 HA SER A 3 1.425 14.021 7.917 1.00 0.00 H new ATOM 0 HB2 SER A 3 1.368 10.988 8.428 1.00 0.00 H new ATOM 0 HB3 SER A 3 1.466 12.210 9.680 1.00 0.00 H new ATOM 0 HG SER A 3 -0.762 11.632 9.189 1.00 0.00 H new ATOM 30 N ASP A 4 3.840 13.634 8.604 1.00 0.00 N ATOM 31 CA ASP A 4 5.330 13.628 8.758 1.00 0.00 C ATOM 32 C ASP A 4 5.824 12.225 9.135 1.00 0.00 C ATOM 33 O ASP A 4 6.904 11.817 8.753 1.00 0.00 O ATOM 34 CB ASP A 4 5.719 14.637 9.852 1.00 0.00 C ATOM 35 CG ASP A 4 5.244 16.040 9.431 1.00 0.00 C ATOM 36 OD1 ASP A 4 4.107 16.348 9.751 1.00 0.00 O ATOM 37 OD2 ASP A 4 6.044 16.722 8.813 1.00 0.00 O ATOM 0 H ASP A 4 3.348 14.248 9.253 1.00 0.00 H new ATOM 0 HA ASP A 4 5.795 13.909 7.813 1.00 0.00 H new ATOM 0 HB2 ASP A 4 5.266 14.355 10.802 1.00 0.00 H new ATOM 0 HB3 ASP A 4 6.799 14.634 10.001 1.00 0.00 H new ATOM 42 N GLY A 5 4.992 11.541 9.879 1.00 0.00 N ATOM 43 CA GLY A 5 5.310 10.157 10.336 1.00 0.00 C ATOM 44 C GLY A 5 4.991 9.186 9.198 1.00 0.00 C ATOM 45 O GLY A 5 3.948 8.560 9.189 1.00 0.00 O ATOM 0 H GLY A 5 4.088 11.892 10.194 1.00 0.00 H new ATOM 0 HA2 GLY A 5 6.361 10.082 10.615 1.00 0.00 H new ATOM 0 HA3 GLY A 5 4.727 9.907 11.222 1.00 0.00 H new ATOM 49 N GLY A 6 5.913 9.102 8.270 1.00 0.00 N ATOM 50 CA GLY A 6 5.758 8.202 7.089 1.00 0.00 C ATOM 51 C GLY A 6 6.078 8.983 5.815 1.00 0.00 C ATOM 52 O GLY A 6 5.256 9.737 5.330 1.00 0.00 O ATOM 0 H GLY A 6 6.784 9.632 8.284 1.00 0.00 H new ATOM 0 HA2 GLY A 6 6.424 7.344 7.181 1.00 0.00 H new ATOM 0 HA3 GLY A 6 4.741 7.812 7.045 1.00 0.00 H new ATOM 56 N VAL A 7 7.269 8.774 5.313 1.00 0.00 N ATOM 57 CA VAL A 7 7.713 9.471 4.067 1.00 0.00 C ATOM 58 C VAL A 7 7.286 8.562 2.914 1.00 0.00 C ATOM 59 O VAL A 7 7.610 7.391 2.896 1.00 0.00 O ATOM 60 CB VAL A 7 9.252 9.639 4.081 1.00 0.00 C ATOM 61 CG1 VAL A 7 9.710 10.404 2.816 1.00 0.00 C ATOM 62 CG2 VAL A 7 9.681 10.435 5.335 1.00 0.00 C ATOM 0 H VAL A 7 7.960 8.143 5.718 1.00 0.00 H new ATOM 0 HA VAL A 7 7.277 10.466 3.975 1.00 0.00 H new ATOM 0 HB VAL A 7 9.713 8.652 4.098 1.00 0.00 H new ATOM 0 HG11 VAL A 7 10.794 10.519 2.833 1.00 0.00 H new ATOM 0 HG12 VAL A 7 9.418 9.845 1.927 1.00 0.00 H new ATOM 0 HG13 VAL A 7 9.241 11.388 2.796 1.00 0.00 H new ATOM 0 HG21 VAL A 7 10.765 10.550 5.340 1.00 0.00 H new ATOM 0 HG22 VAL A 7 9.212 11.419 5.320 1.00 0.00 H new ATOM 0 HG23 VAL A 7 9.369 9.898 6.231 1.00 0.00 H new ATOM 72 N CYS A 8 6.571 9.137 1.986 1.00 0.00 N ATOM 73 CA CYS A 8 6.091 8.347 0.816 1.00 0.00 C ATOM 74 C CYS A 8 7.013 8.463 -0.413 1.00 0.00 C ATOM 75 O CYS A 8 7.443 9.553 -0.741 1.00 0.00 O ATOM 76 CB CYS A 8 4.698 8.832 0.439 1.00 0.00 C ATOM 77 SG CYS A 8 3.842 7.937 -0.882 1.00 0.00 S ATOM 0 H CYS A 8 6.298 10.120 1.987 1.00 0.00 H new ATOM 0 HA CYS A 8 6.085 7.298 1.112 1.00 0.00 H new ATOM 0 HB2 CYS A 8 4.074 8.795 1.332 1.00 0.00 H new ATOM 0 HB3 CYS A 8 4.772 9.879 0.145 1.00 0.00 H new ATOM 82 N PRO A 9 7.303 7.357 -1.064 1.00 0.00 N ATOM 83 CA PRO A 9 7.414 7.330 -2.553 1.00 0.00 C ATOM 84 C PRO A 9 6.089 7.849 -3.158 1.00 0.00 C ATOM 85 O PRO A 9 5.184 7.093 -3.458 1.00 0.00 O ATOM 86 CB PRO A 9 7.722 5.866 -2.917 1.00 0.00 C ATOM 87 CG PRO A 9 7.681 5.047 -1.614 1.00 0.00 C ATOM 88 CD PRO A 9 7.574 6.028 -0.434 1.00 0.00 C ATOM 0 HA PRO A 9 8.200 7.972 -2.950 1.00 0.00 H new ATOM 0 HB2 PRO A 9 6.991 5.487 -3.631 1.00 0.00 H new ATOM 0 HB3 PRO A 9 8.701 5.786 -3.389 1.00 0.00 H new ATOM 0 HG2 PRO A 9 6.831 4.365 -1.620 1.00 0.00 H new ATOM 0 HG3 PRO A 9 8.579 4.436 -1.520 1.00 0.00 H new ATOM 0 HD2 PRO A 9 6.772 5.742 0.246 1.00 0.00 H new ATOM 0 HD3 PRO A 9 8.495 6.047 0.149 1.00 0.00 H new ATOM 96 N LYS A 10 6.042 9.149 -3.304 1.00 0.00 N ATOM 97 CA LYS A 10 4.846 9.852 -3.868 1.00 0.00 C ATOM 98 C LYS A 10 4.443 9.337 -5.262 1.00 0.00 C ATOM 99 O LYS A 10 5.192 9.472 -6.210 1.00 0.00 O ATOM 100 CB LYS A 10 5.156 11.363 -3.952 1.00 0.00 C ATOM 101 CG LYS A 10 5.393 11.961 -2.541 1.00 0.00 C ATOM 102 CD LYS A 10 5.866 13.437 -2.651 1.00 0.00 C ATOM 103 CE LYS A 10 4.776 14.336 -3.274 1.00 0.00 C ATOM 104 NZ LYS A 10 5.263 15.743 -3.341 1.00 0.00 N ATOM 0 H LYS A 10 6.807 9.773 -3.048 1.00 0.00 H new ATOM 0 HA LYS A 10 4.005 9.653 -3.203 1.00 0.00 H new ATOM 0 HB2 LYS A 10 6.038 11.523 -4.572 1.00 0.00 H new ATOM 0 HB3 LYS A 10 4.328 11.881 -4.436 1.00 0.00 H new ATOM 0 HG2 LYS A 10 4.473 11.910 -1.958 1.00 0.00 H new ATOM 0 HG3 LYS A 10 6.140 11.371 -2.010 1.00 0.00 H new ATOM 0 HD2 LYS A 10 6.126 13.812 -1.661 1.00 0.00 H new ATOM 0 HD3 LYS A 10 6.770 13.486 -3.258 1.00 0.00 H new ATOM 0 HE2 LYS A 10 4.525 13.980 -4.273 1.00 0.00 H new ATOM 0 HE3 LYS A 10 3.864 14.284 -2.679 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 4.527 16.346 -3.761 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 5.481 16.081 -2.382 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 6.121 15.786 -3.927 1.00 0.00 H new ATOM 118 N ILE A 11 3.267 8.761 -5.332 1.00 0.00 N ATOM 119 CA ILE A 11 2.731 8.213 -6.622 1.00 0.00 C ATOM 120 C ILE A 11 1.213 8.455 -6.690 1.00 0.00 C ATOM 121 O ILE A 11 0.565 8.611 -5.671 1.00 0.00 O ATOM 122 CB ILE A 11 3.030 6.677 -6.723 1.00 0.00 C ATOM 123 CG1 ILE A 11 2.439 5.917 -5.495 1.00 0.00 C ATOM 124 CG2 ILE A 11 4.562 6.462 -6.834 1.00 0.00 C ATOM 125 CD1 ILE A 11 2.679 4.396 -5.609 1.00 0.00 C ATOM 0 H ILE A 11 2.642 8.645 -4.534 1.00 0.00 H new ATOM 0 HA ILE A 11 3.218 8.720 -7.455 1.00 0.00 H new ATOM 0 HB ILE A 11 2.552 6.272 -7.615 1.00 0.00 H new ATOM 0 HG12 ILE A 11 2.895 6.292 -4.579 1.00 0.00 H new ATOM 0 HG13 ILE A 11 1.369 6.114 -5.423 1.00 0.00 H new ATOM 0 HG21 ILE A 11 4.776 5.395 -6.904 1.00 0.00 H new ATOM 0 HG22 ILE A 11 4.937 6.967 -7.724 1.00 0.00 H new ATOM 0 HG23 ILE A 11 5.052 6.873 -5.951 1.00 0.00 H new ATOM 0 HD11 ILE A 11 2.256 3.895 -4.739 1.00 0.00 H new ATOM 0 HD12 ILE A 11 2.201 4.019 -6.513 1.00 0.00 H new ATOM 0 HD13 ILE A 11 3.750 4.199 -5.656 1.00 0.00 H new ATOM 137 N LEU A 12 0.699 8.477 -7.895 1.00 0.00 N ATOM 138 CA LEU A 12 -0.767 8.706 -8.110 1.00 0.00 C ATOM 139 C LEU A 12 -1.581 7.398 -8.026 1.00 0.00 C ATOM 140 O LEU A 12 -2.508 7.175 -8.782 1.00 0.00 O ATOM 141 CB LEU A 12 -0.982 9.382 -9.504 1.00 0.00 C ATOM 142 CG LEU A 12 -0.441 8.517 -10.692 1.00 0.00 C ATOM 143 CD1 LEU A 12 -1.325 8.779 -11.934 1.00 0.00 C ATOM 144 CD2 LEU A 12 1.003 8.948 -11.069 1.00 0.00 C ATOM 0 H LEU A 12 1.238 8.345 -8.751 1.00 0.00 H new ATOM 0 HA LEU A 12 -1.126 9.358 -7.314 1.00 0.00 H new ATOM 0 HB2 LEU A 12 -2.046 9.568 -9.652 1.00 0.00 H new ATOM 0 HB3 LEU A 12 -0.485 10.352 -9.512 1.00 0.00 H new ATOM 0 HG LEU A 12 -0.454 7.469 -10.391 1.00 0.00 H new ATOM 0 HD11 LEU A 12 -0.961 8.184 -12.772 1.00 0.00 H new ATOM 0 HD12 LEU A 12 -2.356 8.502 -11.712 1.00 0.00 H new ATOM 0 HD13 LEU A 12 -1.282 9.836 -12.195 1.00 0.00 H new ATOM 0 HD21 LEU A 12 1.361 8.335 -11.896 1.00 0.00 H new ATOM 0 HD22 LEU A 12 1.004 9.996 -11.367 1.00 0.00 H new ATOM 0 HD23 LEU A 12 1.659 8.815 -10.209 1.00 0.00 H new ATOM 156 N LYS A 13 -1.197 6.572 -7.089 1.00 0.00 N ATOM 157 CA LYS A 13 -1.880 5.258 -6.868 1.00 0.00 C ATOM 158 C LYS A 13 -3.012 5.494 -5.867 1.00 0.00 C ATOM 159 O LYS A 13 -2.892 6.374 -5.043 1.00 0.00 O ATOM 160 CB LYS A 13 -0.872 4.272 -6.286 1.00 0.00 C ATOM 161 CG LYS A 13 -1.497 2.868 -6.144 1.00 0.00 C ATOM 162 CD LYS A 13 -0.485 1.929 -5.466 1.00 0.00 C ATOM 163 CE LYS A 13 -1.142 0.560 -5.238 1.00 0.00 C ATOM 164 NZ LYS A 13 -0.187 -0.356 -4.556 1.00 0.00 N ATOM 0 H LYS A 13 -0.421 6.755 -6.452 1.00 0.00 H new ATOM 0 HA LYS A 13 -2.275 4.854 -7.800 1.00 0.00 H new ATOM 0 HB2 LYS A 13 0.006 4.221 -6.930 1.00 0.00 H new ATOM 0 HB3 LYS A 13 -0.533 4.624 -5.312 1.00 0.00 H new ATOM 0 HG2 LYS A 13 -2.412 2.922 -5.554 1.00 0.00 H new ATOM 0 HG3 LYS A 13 -1.772 2.479 -7.124 1.00 0.00 H new ATOM 0 HD2 LYS A 13 0.403 1.821 -6.089 1.00 0.00 H new ATOM 0 HD3 LYS A 13 -0.158 2.352 -4.516 1.00 0.00 H new ATOM 0 HE2 LYS A 13 -2.042 0.675 -4.634 1.00 0.00 H new ATOM 0 HE3 LYS A 13 -1.451 0.132 -6.192 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 -0.504 -1.339 -4.675 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 0.759 -0.245 -4.974 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 -0.148 -0.125 -3.543 1.00 0.00 H new ATOM 178 N LYS A 14 -4.075 4.734 -5.942 1.00 0.00 N ATOM 179 CA LYS A 14 -5.186 4.947 -4.968 1.00 0.00 C ATOM 180 C LYS A 14 -4.847 4.240 -3.652 1.00 0.00 C ATOM 181 O LYS A 14 -4.123 3.262 -3.629 1.00 0.00 O ATOM 182 CB LYS A 14 -6.486 4.368 -5.502 1.00 0.00 C ATOM 183 CG LYS A 14 -6.910 5.118 -6.781 1.00 0.00 C ATOM 184 CD LYS A 14 -8.262 4.587 -7.309 1.00 0.00 C ATOM 185 CE LYS A 14 -8.162 3.109 -7.748 1.00 0.00 C ATOM 186 NZ LYS A 14 -7.119 2.950 -8.799 1.00 0.00 N ATOM 0 H LYS A 14 -4.220 3.988 -6.623 1.00 0.00 H new ATOM 0 HA LYS A 14 -5.306 6.019 -4.811 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -6.360 3.307 -5.717 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -7.268 4.449 -4.747 1.00 0.00 H new ATOM 0 HG2 LYS A 14 -6.990 6.185 -6.572 1.00 0.00 H new ATOM 0 HG3 LYS A 14 -6.144 5.000 -7.547 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -9.020 4.686 -6.532 1.00 0.00 H new ATOM 0 HD3 LYS A 14 -8.588 5.196 -8.152 1.00 0.00 H new ATOM 0 HE2 LYS A 14 -7.920 2.483 -6.889 1.00 0.00 H new ATOM 0 HE3 LYS A 14 -9.126 2.770 -8.128 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 -7.242 2.033 -9.274 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 -7.209 3.716 -9.497 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 -6.176 2.990 -8.361 1.00 0.00 H new ATOM 200 N CYS A 15 -5.398 4.780 -2.601 1.00 0.00 N ATOM 201 CA CYS A 15 -5.178 4.218 -1.232 1.00 0.00 C ATOM 202 C CYS A 15 -6.455 4.194 -0.392 1.00 0.00 C ATOM 203 O CYS A 15 -7.132 5.194 -0.251 1.00 0.00 O ATOM 204 CB CYS A 15 -4.119 5.058 -0.517 1.00 0.00 C ATOM 205 SG CYS A 15 -4.426 6.827 -0.294 1.00 0.00 S ATOM 0 H CYS A 15 -6.002 5.601 -2.630 1.00 0.00 H new ATOM 0 HA CYS A 15 -4.849 3.185 -1.348 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -3.961 4.622 0.469 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -3.184 4.951 -1.067 1.00 0.00 H new ATOM 210 N ARG A 16 -6.739 3.029 0.138 1.00 0.00 N ATOM 211 CA ARG A 16 -7.937 2.815 0.992 1.00 0.00 C ATOM 212 C ARG A 16 -7.541 3.352 2.375 1.00 0.00 C ATOM 213 O ARG A 16 -8.149 4.260 2.905 1.00 0.00 O ATOM 214 CB ARG A 16 -8.186 1.320 0.971 1.00 0.00 C ATOM 215 CG ARG A 16 -9.237 0.893 1.989 1.00 0.00 C ATOM 216 CD ARG A 16 -9.235 -0.636 1.989 1.00 0.00 C ATOM 217 NE ARG A 16 -9.765 -1.135 0.679 1.00 0.00 N ATOM 218 CZ ARG A 16 -11.050 -1.174 0.423 1.00 0.00 C ATOM 219 NH1 ARG A 16 -11.921 -0.771 1.310 1.00 0.00 N ATOM 220 NH2 ARG A 16 -11.427 -1.623 -0.742 1.00 0.00 N ATOM 0 H ARG A 16 -6.168 2.195 0.006 1.00 0.00 H new ATOM 0 HA ARG A 16 -8.851 3.316 0.674 1.00 0.00 H new ATOM 0 HB2 ARG A 16 -8.508 1.022 -0.027 1.00 0.00 H new ATOM 0 HB3 ARG A 16 -7.252 0.796 1.175 1.00 0.00 H new ATOM 0 HG2 ARG A 16 -9.001 1.282 2.979 1.00 0.00 H new ATOM 0 HG3 ARG A 16 -10.220 1.281 1.720 1.00 0.00 H new ATOM 0 HD2 ARG A 16 -8.224 -1.009 2.150 1.00 0.00 H new ATOM 0 HD3 ARG A 16 -9.848 -1.011 2.808 1.00 0.00 H new ATOM 0 HE ARG A 16 -9.108 -1.453 -0.033 1.00 0.00 H new ATOM 0 HH11 ARG A 16 -11.604 -0.421 2.214 1.00 0.00 H new ATOM 0 HH12 ARG A 16 -12.918 -0.807 1.098 1.00 0.00 H new ATOM 0 HH21 ARG A 16 -10.730 -1.930 -1.420 1.00 0.00 H new ATOM 0 HH22 ARG A 16 -12.419 -1.667 -0.975 1.00 0.00 H new ATOM 234 N ARG A 17 -6.509 2.733 2.888 1.00 0.00 N ATOM 235 CA ARG A 17 -5.933 3.081 4.221 1.00 0.00 C ATOM 236 C ARG A 17 -4.507 3.587 3.975 1.00 0.00 C ATOM 237 O ARG A 17 -4.008 3.518 2.869 1.00 0.00 O ATOM 238 CB ARG A 17 -5.913 1.822 5.123 1.00 0.00 C ATOM 239 CG ARG A 17 -5.054 0.695 4.487 1.00 0.00 C ATOM 240 CD ARG A 17 -5.049 -0.544 5.393 1.00 0.00 C ATOM 241 NE ARG A 17 -6.437 -1.101 5.446 1.00 0.00 N ATOM 242 CZ ARG A 17 -6.744 -2.102 6.233 1.00 0.00 C ATOM 243 NH1 ARG A 17 -5.838 -2.645 7.004 1.00 0.00 N ATOM 244 NH2 ARG A 17 -7.973 -2.535 6.222 1.00 0.00 N ATOM 0 H ARG A 17 -6.023 1.970 2.417 1.00 0.00 H new ATOM 0 HA ARG A 17 -6.527 3.844 4.723 1.00 0.00 H new ATOM 0 HB2 ARG A 17 -5.513 2.079 6.104 1.00 0.00 H new ATOM 0 HB3 ARG A 17 -6.931 1.465 5.278 1.00 0.00 H new ATOM 0 HG2 ARG A 17 -5.451 0.435 3.506 1.00 0.00 H new ATOM 0 HG3 ARG A 17 -4.034 1.047 4.335 1.00 0.00 H new ATOM 0 HD2 ARG A 17 -4.356 -1.292 5.008 1.00 0.00 H new ATOM 0 HD3 ARG A 17 -4.709 -0.279 6.394 1.00 0.00 H new ATOM 0 HE ARG A 17 -7.161 -0.692 4.855 1.00 0.00 H new ATOM 0 HH11 ARG A 17 -4.882 -2.289 6.996 1.00 0.00 H new ATOM 0 HH12 ARG A 17 -6.087 -3.424 7.613 1.00 0.00 H new ATOM 0 HH21 ARG A 17 -8.663 -2.096 5.612 1.00 0.00 H new ATOM 0 HH22 ARG A 17 -8.245 -3.313 6.823 1.00 0.00 H new ATOM 258 N ASP A 18 -3.885 4.078 5.014 1.00 0.00 N ATOM 259 CA ASP A 18 -2.502 4.599 4.892 1.00 0.00 C ATOM 260 C ASP A 18 -1.534 3.548 4.350 1.00 0.00 C ATOM 261 O ASP A 18 -0.828 3.781 3.386 1.00 0.00 O ATOM 262 CB ASP A 18 -2.103 5.085 6.278 1.00 0.00 C ATOM 263 CG ASP A 18 -3.001 6.278 6.654 1.00 0.00 C ATOM 264 OD1 ASP A 18 -2.627 7.379 6.283 1.00 0.00 O ATOM 265 OD2 ASP A 18 -4.012 6.019 7.288 1.00 0.00 O ATOM 0 H ASP A 18 -4.285 4.139 5.950 1.00 0.00 H new ATOM 0 HA ASP A 18 -2.460 5.414 4.169 1.00 0.00 H new ATOM 0 HB2 ASP A 18 -2.214 4.283 7.007 1.00 0.00 H new ATOM 0 HB3 ASP A 18 -1.054 5.382 6.288 1.00 0.00 H new ATOM 270 N SER A 19 -1.542 2.412 4.987 1.00 0.00 N ATOM 271 CA SER A 19 -0.647 1.290 4.572 1.00 0.00 C ATOM 272 C SER A 19 -1.097 0.576 3.287 1.00 0.00 C ATOM 273 O SER A 19 -0.605 -0.485 2.954 1.00 0.00 O ATOM 274 CB SER A 19 -0.597 0.330 5.728 1.00 0.00 C ATOM 275 OG SER A 19 -1.929 -0.141 5.897 1.00 0.00 O ATOM 0 H SER A 19 -2.138 2.208 5.789 1.00 0.00 H new ATOM 0 HA SER A 19 0.336 1.693 4.330 1.00 0.00 H new ATOM 0 HB2 SER A 19 0.086 -0.494 5.523 1.00 0.00 H new ATOM 0 HB3 SER A 19 -0.239 0.824 6.631 1.00 0.00 H new ATOM 0 HG SER A 19 -1.959 -0.777 6.642 1.00 0.00 H new ATOM 281 N ASP A 20 -2.023 1.195 2.607 1.00 0.00 N ATOM 282 CA ASP A 20 -2.564 0.621 1.331 1.00 0.00 C ATOM 283 C ASP A 20 -1.566 0.938 0.214 1.00 0.00 C ATOM 284 O ASP A 20 -1.573 0.324 -0.837 1.00 0.00 O ATOM 285 CB ASP A 20 -3.910 1.261 0.990 1.00 0.00 C ATOM 286 CG ASP A 20 -4.597 0.477 -0.143 1.00 0.00 C ATOM 287 OD1 ASP A 20 -5.314 -0.447 0.204 1.00 0.00 O ATOM 288 OD2 ASP A 20 -4.371 0.837 -1.287 1.00 0.00 O ATOM 0 H ASP A 20 -2.436 2.086 2.881 1.00 0.00 H new ATOM 0 HA ASP A 20 -2.705 -0.454 1.440 1.00 0.00 H new ATOM 0 HB2 ASP A 20 -4.549 1.274 1.873 1.00 0.00 H new ATOM 0 HB3 ASP A 20 -3.762 2.298 0.688 1.00 0.00 H new ATOM 293 N CYS A 21 -0.735 1.904 0.505 1.00 0.00 N ATOM 294 CA CYS A 21 0.302 2.350 -0.459 1.00 0.00 C ATOM 295 C CYS A 21 1.599 1.528 -0.271 1.00 0.00 C ATOM 296 O CYS A 21 1.877 1.117 0.841 1.00 0.00 O ATOM 297 CB CYS A 21 0.595 3.807 -0.217 1.00 0.00 C ATOM 298 SG CYS A 21 1.683 4.446 -1.501 1.00 0.00 S ATOM 0 H CYS A 21 -0.735 2.410 1.390 1.00 0.00 H new ATOM 0 HA CYS A 21 -0.063 2.202 -1.475 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -0.335 4.375 -0.203 1.00 0.00 H new ATOM 0 HB3 CYS A 21 1.061 3.934 0.760 1.00 0.00 H new ATOM 303 N PRO A 22 2.360 1.302 -1.324 1.00 0.00 N ATOM 304 CA PRO A 22 3.699 0.645 -1.217 1.00 0.00 C ATOM 305 C PRO A 22 4.722 1.589 -0.566 1.00 0.00 C ATOM 306 O PRO A 22 4.532 2.789 -0.548 1.00 0.00 O ATOM 307 CB PRO A 22 4.090 0.265 -2.648 1.00 0.00 C ATOM 308 CG PRO A 22 2.930 0.703 -3.564 1.00 0.00 C ATOM 309 CD PRO A 22 2.035 1.641 -2.745 1.00 0.00 C ATOM 0 HA PRO A 22 3.671 -0.238 -0.579 1.00 0.00 H new ATOM 0 HB2 PRO A 22 5.018 0.758 -2.938 1.00 0.00 H new ATOM 0 HB3 PRO A 22 4.261 -0.808 -2.729 1.00 0.00 H new ATOM 0 HG2 PRO A 22 3.310 1.211 -4.450 1.00 0.00 H new ATOM 0 HG3 PRO A 22 2.365 -0.163 -3.910 1.00 0.00 H new ATOM 0 HD2 PRO A 22 2.247 2.687 -2.964 1.00 0.00 H new ATOM 0 HD3 PRO A 22 0.980 1.477 -2.963 1.00 0.00 H new ATOM 317 N GLY A 23 5.780 1.011 -0.053 1.00 0.00 N ATOM 318 CA GLY A 23 6.846 1.826 0.610 1.00 0.00 C ATOM 319 C GLY A 23 6.400 2.345 1.968 1.00 0.00 C ATOM 320 O GLY A 23 5.439 1.871 2.544 1.00 0.00 O ATOM 0 H GLY A 23 5.952 0.006 -0.065 1.00 0.00 H new ATOM 0 HA2 GLY A 23 7.744 1.220 0.730 1.00 0.00 H new ATOM 0 HA3 GLY A 23 7.112 2.667 -0.031 1.00 0.00 H new ATOM 324 N ALA A 24 7.135 3.324 2.428 1.00 0.00 N ATOM 325 CA ALA A 24 6.839 3.957 3.746 1.00 0.00 C ATOM 326 C ALA A 24 5.707 4.988 3.577 1.00 0.00 C ATOM 327 O ALA A 24 5.504 5.851 4.412 1.00 0.00 O ATOM 328 CB ALA A 24 8.136 4.604 4.240 1.00 0.00 C ATOM 0 H ALA A 24 7.939 3.717 1.938 1.00 0.00 H new ATOM 0 HA ALA A 24 6.499 3.226 4.480 1.00 0.00 H new ATOM 0 HB1 ALA A 24 7.961 5.080 5.205 1.00 0.00 H new ATOM 0 HB2 ALA A 24 8.906 3.840 4.346 1.00 0.00 H new ATOM 0 HB3 ALA A 24 8.466 5.354 3.521 1.00 0.00 H new ATOM 334 N CYS A 25 5.005 4.850 2.477 1.00 0.00 N ATOM 335 CA CYS A 25 3.866 5.758 2.151 1.00 0.00 C ATOM 336 C CYS A 25 2.685 5.593 3.087 1.00 0.00 C ATOM 337 O CYS A 25 2.592 4.650 3.850 1.00 0.00 O ATOM 338 CB CYS A 25 3.364 5.488 0.736 1.00 0.00 C ATOM 339 SG CYS A 25 4.428 6.023 -0.621 1.00 0.00 S ATOM 0 H CYS A 25 5.181 4.128 1.778 1.00 0.00 H new ATOM 0 HA CYS A 25 4.257 6.770 2.255 1.00 0.00 H new ATOM 0 HB2 CYS A 25 3.196 4.416 0.634 1.00 0.00 H new ATOM 0 HB3 CYS A 25 2.395 5.975 0.620 1.00 0.00 H new ATOM 344 N ILE A 26 1.815 6.558 2.966 1.00 0.00 N ATOM 345 CA ILE A 26 0.574 6.591 3.784 1.00 0.00 C ATOM 346 C ILE A 26 -0.510 7.090 2.818 1.00 0.00 C ATOM 347 O ILE A 26 -0.233 7.274 1.645 1.00 0.00 O ATOM 348 CB ILE A 26 0.816 7.532 5.020 1.00 0.00 C ATOM 349 CG1 ILE A 26 1.565 8.822 4.592 1.00 0.00 C ATOM 350 CG2 ILE A 26 1.604 6.732 6.088 1.00 0.00 C ATOM 351 CD1 ILE A 26 2.148 9.600 5.766 1.00 0.00 C ATOM 0 H ILE A 26 1.917 7.341 2.320 1.00 0.00 H new ATOM 0 HA ILE A 26 0.273 5.631 4.203 1.00 0.00 H new ATOM 0 HB ILE A 26 -0.135 7.854 5.444 1.00 0.00 H new ATOM 0 HG12 ILE A 26 2.370 8.556 3.906 1.00 0.00 H new ATOM 0 HG13 ILE A 26 0.879 9.467 4.043 1.00 0.00 H new ATOM 0 HG21 ILE A 26 1.784 7.365 6.957 1.00 0.00 H new ATOM 0 HG22 ILE A 26 1.025 5.859 6.389 1.00 0.00 H new ATOM 0 HG23 ILE A 26 2.558 6.409 5.670 1.00 0.00 H new ATOM 0 HD11 ILE A 26 2.658 10.490 5.396 1.00 0.00 H new ATOM 0 HD12 ILE A 26 1.345 9.896 6.441 1.00 0.00 H new ATOM 0 HD13 ILE A 26 2.859 8.971 6.302 1.00 0.00 H new ATOM 363 N CYS A 27 -1.703 7.301 3.305 1.00 0.00 N ATOM 364 CA CYS A 27 -2.792 7.775 2.396 1.00 0.00 C ATOM 365 C CYS A 27 -3.152 9.243 2.553 1.00 0.00 C ATOM 366 O CYS A 27 -3.483 9.704 3.630 1.00 0.00 O ATOM 367 CB CYS A 27 -4.023 6.891 2.646 1.00 0.00 C ATOM 368 SG CYS A 27 -5.391 7.012 1.471 1.00 0.00 S ATOM 0 H CYS A 27 -1.971 7.168 4.280 1.00 0.00 H new ATOM 0 HA CYS A 27 -2.429 7.689 1.372 1.00 0.00 H new ATOM 0 HB2 CYS A 27 -3.692 5.853 2.671 1.00 0.00 H new ATOM 0 HB3 CYS A 27 -4.410 7.126 3.638 1.00 0.00 H new ATOM 373 N ARG A 28 -3.064 9.922 1.438 1.00 0.00 N ATOM 374 CA ARG A 28 -3.386 11.383 1.403 1.00 0.00 C ATOM 375 C ARG A 28 -4.888 11.629 1.580 1.00 0.00 C ATOM 376 O ARG A 28 -5.688 10.713 1.552 1.00 0.00 O ATOM 377 CB ARG A 28 -2.954 11.983 0.060 1.00 0.00 C ATOM 378 CG ARG A 28 -1.432 11.851 -0.159 1.00 0.00 C ATOM 379 CD ARG A 28 -0.648 12.775 0.799 1.00 0.00 C ATOM 380 NE ARG A 28 -0.994 14.199 0.479 1.00 0.00 N ATOM 381 CZ ARG A 28 -1.808 14.921 1.212 1.00 0.00 C ATOM 382 NH1 ARG A 28 -2.373 14.436 2.285 1.00 0.00 N ATOM 383 NH2 ARG A 28 -2.033 16.147 0.829 1.00 0.00 N ATOM 0 H ARG A 28 -2.781 9.525 0.542 1.00 0.00 H new ATOM 0 HA ARG A 28 -2.848 11.856 2.224 1.00 0.00 H new ATOM 0 HB2 ARG A 28 -3.483 11.481 -0.750 1.00 0.00 H new ATOM 0 HB3 ARG A 28 -3.237 13.035 0.023 1.00 0.00 H new ATOM 0 HG2 ARG A 28 -1.128 10.816 -0.001 1.00 0.00 H new ATOM 0 HG3 ARG A 28 -1.187 12.101 -1.191 1.00 0.00 H new ATOM 0 HD2 ARG A 28 -0.900 12.548 1.835 1.00 0.00 H new ATOM 0 HD3 ARG A 28 0.424 12.612 0.689 1.00 0.00 H new ATOM 0 HE ARG A 28 -0.577 14.626 -0.348 1.00 0.00 H new ATOM 0 HH11 ARG A 28 -2.185 13.475 2.570 1.00 0.00 H new ATOM 0 HH12 ARG A 28 -3.002 15.018 2.838 1.00 0.00 H new ATOM 0 HH21 ARG A 28 -1.583 16.510 -0.011 1.00 0.00 H new ATOM 0 HH22 ARG A 28 -2.659 16.743 1.370 1.00 0.00 H new ATOM 397 N GLY A 29 -5.208 12.886 1.753 1.00 0.00 N ATOM 398 CA GLY A 29 -6.629 13.310 1.943 1.00 0.00 C ATOM 399 C GLY A 29 -7.412 13.209 0.628 1.00 0.00 C ATOM 400 O GLY A 29 -8.628 13.200 0.632 1.00 0.00 O ATOM 0 H GLY A 29 -4.533 13.650 1.771 1.00 0.00 H new ATOM 0 HA2 GLY A 29 -7.101 12.684 2.701 1.00 0.00 H new ATOM 0 HA3 GLY A 29 -6.660 14.335 2.312 1.00 0.00 H new ATOM 404 N ASN A 30 -6.682 13.134 -0.458 1.00 0.00 N ATOM 405 CA ASN A 30 -7.311 13.032 -1.812 1.00 0.00 C ATOM 406 C ASN A 30 -7.706 11.581 -2.142 1.00 0.00 C ATOM 407 O ASN A 30 -8.387 11.337 -3.119 1.00 0.00 O ATOM 408 CB ASN A 30 -6.301 13.583 -2.848 1.00 0.00 C ATOM 409 CG ASN A 30 -4.935 12.910 -2.686 1.00 0.00 C ATOM 410 OD1 ASN A 30 -4.804 11.706 -2.760 1.00 0.00 O ATOM 411 ND2 ASN A 30 -3.888 13.654 -2.460 1.00 0.00 N ATOM 0 H ASN A 30 -5.662 13.139 -0.463 1.00 0.00 H new ATOM 0 HA ASN A 30 -8.231 13.616 -1.836 1.00 0.00 H new ATOM 0 HB2 ASN A 30 -6.678 13.413 -3.856 1.00 0.00 H new ATOM 0 HB3 ASN A 30 -6.197 14.661 -2.724 1.00 0.00 H new ATOM 0 HD21 ASN A 30 -2.971 13.223 -2.347 1.00 0.00 H new ATOM 0 HD22 ASN A 30 -3.987 14.667 -2.396 1.00 0.00 H new ATOM 418 N GLY A 31 -7.262 10.667 -1.312 1.00 0.00 N ATOM 419 CA GLY A 31 -7.572 9.215 -1.509 1.00 0.00 C ATOM 420 C GLY A 31 -6.509 8.490 -2.345 1.00 0.00 C ATOM 421 O GLY A 31 -6.799 7.475 -2.947 1.00 0.00 O ATOM 0 H GLY A 31 -6.689 10.870 -0.493 1.00 0.00 H new ATOM 0 HA2 GLY A 31 -7.656 8.730 -0.536 1.00 0.00 H new ATOM 0 HA3 GLY A 31 -8.541 9.118 -1.998 1.00 0.00 H new ATOM 425 N TYR A 32 -5.317 9.033 -2.356 1.00 0.00 N ATOM 426 CA TYR A 32 -4.189 8.418 -3.133 1.00 0.00 C ATOM 427 C TYR A 32 -2.906 8.456 -2.303 1.00 0.00 C ATOM 428 O TYR A 32 -2.770 9.248 -1.392 1.00 0.00 O ATOM 429 CB TYR A 32 -3.905 9.189 -4.443 1.00 0.00 C ATOM 430 CG TYR A 32 -5.079 9.120 -5.436 1.00 0.00 C ATOM 431 CD1 TYR A 32 -6.259 9.798 -5.203 1.00 0.00 C ATOM 432 CD2 TYR A 32 -4.961 8.370 -6.591 1.00 0.00 C ATOM 433 CE1 TYR A 32 -7.300 9.728 -6.106 1.00 0.00 C ATOM 434 CE2 TYR A 32 -6.000 8.299 -7.494 1.00 0.00 C ATOM 435 CZ TYR A 32 -7.177 8.977 -7.257 1.00 0.00 C ATOM 436 OH TYR A 32 -8.218 8.904 -8.159 1.00 0.00 O ATOM 0 H TYR A 32 -5.072 9.887 -1.854 1.00 0.00 H new ATOM 0 HA TYR A 32 -4.487 7.396 -3.367 1.00 0.00 H new ATOM 0 HB2 TYR A 32 -3.693 10.232 -4.208 1.00 0.00 H new ATOM 0 HB3 TYR A 32 -3.011 8.781 -4.914 1.00 0.00 H new ATOM 0 HD1 TYR A 32 -6.368 10.389 -4.305 1.00 0.00 H new ATOM 0 HD2 TYR A 32 -4.045 7.834 -6.788 1.00 0.00 H new ATOM 0 HE1 TYR A 32 -8.217 10.264 -5.911 1.00 0.00 H new ATOM 0 HE2 TYR A 32 -5.892 7.709 -8.392 1.00 0.00 H new ATOM 0 HH TYR A 32 -7.959 8.333 -8.912 1.00 0.00 H new ATOM 446 N CYS A 33 -2.007 7.580 -2.666 1.00 0.00 N ATOM 447 CA CYS A 33 -0.678 7.454 -1.988 1.00 0.00 C ATOM 448 C CYS A 33 0.024 8.798 -1.749 1.00 0.00 C ATOM 449 O CYS A 33 -0.156 9.734 -2.506 1.00 0.00 O ATOM 450 CB CYS A 33 0.286 6.609 -2.842 1.00 0.00 C ATOM 451 SG CYS A 33 0.290 4.810 -2.909 1.00 0.00 S ATOM 0 H CYS A 33 -2.143 6.922 -3.433 1.00 0.00 H new ATOM 0 HA CYS A 33 -0.899 6.990 -1.027 1.00 0.00 H new ATOM 0 HB2 CYS A 33 0.153 6.948 -3.869 1.00 0.00 H new ATOM 0 HB3 CYS A 33 1.291 6.901 -2.538 1.00 0.00 H new ATOM 456 N GLY A 34 0.804 8.838 -0.697 1.00 0.00 N ATOM 457 CA GLY A 34 1.545 10.089 -0.370 1.00 0.00 C ATOM 458 C GLY A 34 1.886 10.218 1.097 1.00 0.00 C ATOM 459 O GLY A 34 1.466 9.412 1.898 1.00 0.00 O ATOM 0 H GLY A 34 0.957 8.061 -0.055 1.00 0.00 H new ATOM 0 HA2 GLY A 34 2.465 10.121 -0.954 1.00 0.00 H new ATOM 0 HA3 GLY A 34 0.946 10.947 -0.673 1.00 0.00 H new TER 463 GLY A 34