USER MOD reduce.3.24.130724 H: found=0, std=0, add=276, rem=0, adj=14 USER MOD reduce.3.24.130724 removed 275 hydrogens (7 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 22 DNP H2 : A 22 DNP N : A 21 MET C :(H bumps) USER MOD Set 1.1: A 16 GLN : amide:sc= 0.594 K(o=1.5,f=-3.2!) USER MOD Set 1.2: A 20 SER OG : rot 30:sc= 0.873 USER MOD Single : A 1 ARG N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 2 SER OG : rot -160:sc= -0.371 USER MOD Single : A 6 THR OG1 : rot -39:sc= 0.167 USER MOD Single : A 9 LYS NZ :NH3+ 164:sc= 0 (180deg=-0.306) USER MOD Single : A 10 SER OG : rot 180:sc= -0.0198 USER MOD Single : A 13 THR OG1 : rot -141:sc= 1.68 USER MOD Single : A 18 LYS NZ :NH3+ 148:sc= 1.01 (180deg=-1.29!) USER MOD Single : A 19 HIS : no HD1:sc= 0 X(o=0,f=-0.002) USER MOD Single : A 21 MET CE :methyl -126:sc= -1.19 (180deg=-2.46) USER MOD Single : A 22 DNP NG :NH3+ -130:sc= 0.312 (180deg=-1.01) USER MOD Single : A 23 TYR OH : rot 180:sc= -0.0592 USER MOD Single : A 26 SER OG : rot 180:sc= -0.016 USER MOD Single : A 30 LYS NZ :NH3+ 139:sc= 0.3 (180deg=-1.77!) USER MOD Single : A 31 THR OG1 : rot 61:sc= 1.19 USER MOD Single : A 34 THR OG1 : rot 146:sc= 0.142 USER MOD ----------------------------------------------------------------- ATOM 1 N ARG A 1 1.140 15.221 -1.628 1.00 1.00 N ATOM 2 CA ARG A 1 0.224 16.333 -1.219 1.00 1.00 C ATOM 3 C ARG A 1 -1.020 15.658 -0.623 1.00 1.00 C ATOM 4 O ARG A 1 -1.191 15.648 0.576 1.00 1.00 O ATOM 5 CB ARG A 1 -0.198 17.221 -2.456 1.00 1.00 C ATOM 6 CG ARG A 1 -1.166 18.349 -1.981 1.00 1.00 C ATOM 7 CD ARG A 1 -1.569 19.258 -3.172 1.00 1.00 C ATOM 8 NE ARG A 1 -2.464 20.338 -2.636 1.00 1.00 N ATOM 9 CZ ARG A 1 -3.670 20.483 -3.105 1.00 1.00 C ATOM 10 NH1 ARG A 1 -4.522 19.537 -2.836 1.00 1.00 N ATOM 11 NH2 ARG A 1 -3.937 21.551 -3.803 1.00 1.00 N ATOM 0 H1 ARG A 1 2.007 15.620 -2.042 1.00 1.00 H new ATOM 0 H2 ARG A 1 1.386 14.649 -0.795 1.00 1.00 H new ATOM 0 H3 ARG A 1 0.665 14.621 -2.332 1.00 1.00 H new ATOM 0 HA ARG A 1 0.720 16.993 -0.508 1.00 1.00 H new ATOM 0 HB2 ARG A 1 0.685 17.658 -2.922 1.00 1.00 H new ATOM 0 HB3 ARG A 1 -0.685 16.604 -3.211 1.00 1.00 H new ATOM 0 HG2 ARG A 1 -2.057 17.907 -1.535 1.00 1.00 H new ATOM 0 HG3 ARG A 1 -0.685 18.947 -1.207 1.00 1.00 H new ATOM 0 HD2 ARG A 1 -0.685 19.691 -3.640 1.00 1.00 H new ATOM 0 HD3 ARG A 1 -2.084 18.679 -3.938 1.00 1.00 H new ATOM 0 HE ARG A 1 -2.126 20.960 -1.902 1.00 1.00 H new ATOM 0 HH11 ARG A 1 -4.232 18.731 -2.282 1.00 1.00 H new ATOM 0 HH12 ARG A 1 -5.480 19.601 -3.179 1.00 1.00 H new ATOM 0 HH21 ARG A 1 -3.210 22.247 -3.969 1.00 1.00 H new ATOM 0 HH22 ARG A 1 -4.873 21.691 -4.183 1.00 1.00 H new ATOM 27 N SER A 2 -1.838 15.117 -1.487 1.00 1.00 N ATOM 28 CA SER A 2 -3.083 14.423 -1.058 1.00 1.00 C ATOM 29 C SER A 2 -3.043 13.098 -1.826 1.00 1.00 C ATOM 30 O SER A 2 -3.009 13.132 -3.040 1.00 1.00 O ATOM 31 CB SER A 2 -4.321 15.236 -1.480 1.00 1.00 C ATOM 32 OG SER A 2 -3.991 16.591 -1.170 1.00 1.00 O ATOM 0 H SER A 2 -1.689 15.129 -2.496 1.00 1.00 H new ATOM 0 HA SER A 2 -3.143 14.292 0.022 1.00 1.00 H new ATOM 0 HB2 SER A 2 -4.531 15.113 -2.542 1.00 1.00 H new ATOM 0 HB3 SER A 2 -5.210 14.912 -0.939 1.00 1.00 H new ATOM 0 HG SER A 2 -4.813 17.122 -1.108 1.00 1.00 H new ATOM 38 N CYS A 3 -3.033 11.985 -1.148 1.00 1.00 N ATOM 39 CA CYS A 3 -2.996 10.686 -1.829 1.00 1.00 C ATOM 40 C CYS A 3 -3.978 9.813 -1.071 1.00 1.00 C ATOM 41 O CYS A 3 -4.166 9.965 0.126 1.00 1.00 O ATOM 42 CB CYS A 3 -1.542 10.219 -1.756 1.00 1.00 C ATOM 43 SG CYS A 3 -0.639 10.615 -0.235 1.00 1.00 S ATOM 0 H CYS A 3 -3.049 11.932 -0.129 1.00 1.00 H new ATOM 0 HA CYS A 3 -3.285 10.681 -2.880 1.00 1.00 H new ATOM 0 HB2 CYS A 3 -1.524 9.138 -1.891 1.00 1.00 H new ATOM 0 HB3 CYS A 3 -1.002 10.654 -2.596 1.00 1.00 H new ATOM 48 N ILE A 4 -4.576 8.940 -1.823 1.00 1.00 N ATOM 49 CA ILE A 4 -5.572 7.988 -1.267 1.00 1.00 C ATOM 50 C ILE A 4 -5.252 6.575 -1.756 1.00 1.00 C ATOM 51 O ILE A 4 -4.828 6.355 -2.881 1.00 1.00 O ATOM 52 CB ILE A 4 -6.987 8.462 -1.717 1.00 1.00 C ATOM 53 CG1 ILE A 4 -7.177 8.402 -3.262 1.00 1.00 C ATOM 54 CG2 ILE A 4 -7.211 9.916 -1.240 1.00 1.00 C ATOM 55 CD1 ILE A 4 -7.747 7.018 -3.676 1.00 1.00 C ATOM 0 H ILE A 4 -4.413 8.843 -2.825 1.00 1.00 H new ATOM 0 HA ILE A 4 -5.541 7.965 -0.178 1.00 1.00 H new ATOM 0 HB ILE A 4 -7.714 7.784 -1.269 1.00 1.00 H new ATOM 0 HG12 ILE A 4 -7.853 9.194 -3.584 1.00 1.00 H new ATOM 0 HG13 ILE A 4 -6.223 8.575 -3.761 1.00 1.00 H new ATOM 0 HG21 ILE A 4 -8.199 10.253 -1.552 1.00 1.00 H new ATOM 0 HG22 ILE A 4 -7.140 9.957 -0.153 1.00 1.00 H new ATOM 0 HG23 ILE A 4 -6.452 10.564 -1.678 1.00 1.00 H new ATOM 0 HD11 ILE A 4 -7.876 6.987 -4.758 1.00 1.00 H new ATOM 0 HD12 ILE A 4 -7.055 6.233 -3.370 1.00 1.00 H new ATOM 0 HD13 ILE A 4 -8.711 6.861 -3.191 1.00 1.00 H new ATOM 67 N ASP A 5 -5.489 5.691 -0.842 1.00 1.00 N ATOM 68 CA ASP A 5 -5.303 4.241 -0.945 1.00 1.00 C ATOM 69 C ASP A 5 -6.533 3.756 -1.712 1.00 1.00 C ATOM 70 O ASP A 5 -7.565 4.399 -1.676 1.00 1.00 O ATOM 71 CB ASP A 5 -5.291 3.671 0.473 1.00 1.00 C ATOM 72 CG ASP A 5 -4.654 4.588 1.528 1.00 1.00 C ATOM 73 OD1 ASP A 5 -4.130 5.642 1.224 1.00 1.00 O ATOM 74 OD2 ASP A 5 -4.733 4.160 2.653 1.00 1.00 O ATOM 0 H ASP A 5 -5.846 5.963 0.074 1.00 1.00 H new ATOM 0 HA ASP A 5 -4.380 3.942 -1.441 1.00 1.00 H new ATOM 0 HB2 ASP A 5 -6.317 3.454 0.771 1.00 1.00 H new ATOM 0 HB3 ASP A 5 -4.754 2.722 0.464 1.00 1.00 H new ATOM 79 N THR A 6 -6.422 2.660 -2.390 1.00 1.00 N ATOM 80 CA THR A 6 -7.610 2.152 -3.145 1.00 1.00 C ATOM 81 C THR A 6 -7.456 0.634 -3.105 1.00 1.00 C ATOM 82 O THR A 6 -7.825 -0.102 -4.001 1.00 1.00 O ATOM 83 CB THR A 6 -7.535 2.797 -4.567 1.00 1.00 C ATOM 84 OG1 THR A 6 -8.689 2.382 -5.282 1.00 1.00 O ATOM 85 CG2 THR A 6 -6.347 2.287 -5.398 1.00 1.00 C ATOM 0 H THR A 6 -5.577 2.093 -2.461 1.00 1.00 H new ATOM 0 HA THR A 6 -8.594 2.405 -2.750 1.00 1.00 H new ATOM 0 HB THR A 6 -7.444 3.874 -4.427 1.00 1.00 H new ATOM 0 HG1 THR A 6 -8.884 1.445 -5.072 1.00 1.00 H new ATOM 0 HG21 THR A 6 -6.351 2.772 -6.374 1.00 1.00 H new ATOM 0 HG22 THR A 6 -5.416 2.518 -4.881 1.00 1.00 H new ATOM 0 HG23 THR A 6 -6.431 1.208 -5.529 1.00 1.00 H new ATOM 93 N ILE A 7 -6.887 0.231 -2.004 1.00 1.00 N ATOM 94 CA ILE A 7 -6.646 -1.213 -1.781 1.00 1.00 C ATOM 95 C ILE A 7 -7.404 -1.652 -0.518 1.00 1.00 C ATOM 96 O ILE A 7 -7.741 -0.833 0.315 1.00 1.00 O ATOM 97 CB ILE A 7 -5.098 -1.351 -1.672 1.00 1.00 C ATOM 98 CG1 ILE A 7 -4.614 -2.796 -1.880 1.00 1.00 C ATOM 99 CG2 ILE A 7 -4.603 -0.913 -0.288 1.00 1.00 C ATOM 100 CD1 ILE A 7 -4.762 -3.210 -3.355 1.00 1.00 C ATOM 0 H ILE A 7 -6.579 0.844 -1.249 1.00 1.00 H new ATOM 0 HA ILE A 7 -7.010 -1.860 -2.579 1.00 1.00 H new ATOM 0 HB ILE A 7 -4.696 -0.713 -2.459 1.00 1.00 H new ATOM 0 HG12 ILE A 7 -3.571 -2.883 -1.575 1.00 1.00 H new ATOM 0 HG13 ILE A 7 -5.189 -3.472 -1.247 1.00 1.00 H new ATOM 0 HG21 ILE A 7 -3.519 -1.019 -0.239 1.00 1.00 H new ATOM 0 HG22 ILE A 7 -4.874 0.129 -0.118 1.00 1.00 H new ATOM 0 HG23 ILE A 7 -5.064 -1.537 0.478 1.00 1.00 H new ATOM 0 HD11 ILE A 7 -4.414 -4.235 -3.482 1.00 1.00 H new ATOM 0 HD12 ILE A 7 -5.810 -3.143 -3.648 1.00 1.00 H new ATOM 0 HD13 ILE A 7 -4.167 -2.545 -3.981 1.00 1.00 H new ATOM 112 N PRO A 8 -7.652 -2.931 -0.408 1.00 1.00 N ATOM 113 CA PRO A 8 -7.769 -3.640 0.878 1.00 1.00 C ATOM 114 C PRO A 8 -6.404 -3.778 1.546 1.00 1.00 C ATOM 115 O PRO A 8 -5.519 -4.443 1.042 1.00 1.00 O ATOM 116 CB PRO A 8 -8.417 -5.000 0.544 1.00 1.00 C ATOM 117 CG PRO A 8 -7.724 -5.276 -0.799 1.00 1.00 C ATOM 118 CD PRO A 8 -7.879 -3.923 -1.502 1.00 1.00 C ATOM 0 HA PRO A 8 -8.381 -3.098 1.598 1.00 1.00 H new ATOM 0 HB2 PRO A 8 -8.203 -5.763 1.292 1.00 1.00 H new ATOM 0 HB3 PRO A 8 -9.501 -4.938 0.453 1.00 1.00 H new ATOM 0 HG2 PRO A 8 -6.678 -5.556 -0.672 1.00 1.00 H new ATOM 0 HG3 PRO A 8 -8.205 -6.083 -1.351 1.00 1.00 H new ATOM 0 HD2 PRO A 8 -7.154 -3.804 -2.308 1.00 1.00 H new ATOM 0 HD3 PRO A 8 -8.869 -3.812 -1.945 1.00 1.00 H new ATOM 126 N LYS A 9 -6.280 -3.120 2.673 1.00 1.00 N ATOM 127 CA LYS A 9 -5.012 -3.157 3.479 1.00 1.00 C ATOM 128 C LYS A 9 -4.614 -4.619 3.608 1.00 1.00 C ATOM 129 O LYS A 9 -3.471 -4.991 3.731 1.00 1.00 O ATOM 130 CB LYS A 9 -5.267 -2.578 4.882 1.00 1.00 C ATOM 131 CG LYS A 9 -3.966 -2.677 5.739 1.00 1.00 C ATOM 132 CD LYS A 9 -3.945 -3.970 6.605 1.00 1.00 C ATOM 133 CE LYS A 9 -2.498 -4.248 7.034 1.00 1.00 C ATOM 134 NZ LYS A 9 -1.950 -3.061 7.767 1.00 1.00 N ATOM 0 H LYS A 9 -7.019 -2.546 3.079 1.00 1.00 H new ATOM 0 HA LYS A 9 -4.230 -2.570 2.997 1.00 1.00 H new ATOM 0 HB2 LYS A 9 -5.584 -1.538 4.804 1.00 1.00 H new ATOM 0 HB3 LYS A 9 -6.076 -3.122 5.369 1.00 1.00 H new ATOM 0 HG2 LYS A 9 -3.096 -2.664 5.083 1.00 1.00 H new ATOM 0 HG3 LYS A 9 -3.889 -1.804 6.387 1.00 1.00 H new ATOM 0 HD2 LYS A 9 -4.583 -3.849 7.481 1.00 1.00 H new ATOM 0 HD3 LYS A 9 -4.340 -4.812 6.037 1.00 1.00 H new ATOM 0 HE2 LYS A 9 -2.461 -5.130 7.673 1.00 1.00 H new ATOM 0 HE3 LYS A 9 -1.884 -4.462 6.159 1.00 1.00 H new ATOM 0 HZ1 LYS A 9 -1.092 -3.339 8.285 1.00 1.00 H new ATOM 0 HZ2 LYS A 9 -1.716 -2.310 7.086 1.00 1.00 H new ATOM 0 HZ3 LYS A 9 -2.661 -2.710 8.439 1.00 1.00 H new ATOM 148 N SER A 10 -5.644 -5.399 3.594 1.00 1.00 N ATOM 149 CA SER A 10 -5.606 -6.880 3.698 1.00 1.00 C ATOM 150 C SER A 10 -4.479 -7.401 2.793 1.00 1.00 C ATOM 151 O SER A 10 -3.728 -8.294 3.130 1.00 1.00 O ATOM 152 CB SER A 10 -6.984 -7.401 3.246 1.00 1.00 C ATOM 153 OG SER A 10 -7.876 -6.350 3.626 1.00 1.00 O ATOM 0 H SER A 10 -6.594 -5.037 3.507 1.00 1.00 H new ATOM 0 HA SER A 10 -5.407 -7.221 4.714 1.00 1.00 H new ATOM 0 HB2 SER A 10 -7.012 -7.583 2.172 1.00 1.00 H new ATOM 0 HB3 SER A 10 -7.239 -8.341 3.736 1.00 1.00 H new ATOM 0 HG SER A 10 -8.792 -6.591 3.374 1.00 1.00 H new ATOM 159 N ARG A 11 -4.407 -6.788 1.642 1.00 1.00 N ATOM 160 CA ARG A 11 -3.380 -7.155 0.635 1.00 1.00 C ATOM 161 C ARG A 11 -2.082 -6.518 1.051 1.00 1.00 C ATOM 162 O ARG A 11 -1.034 -7.091 0.873 1.00 1.00 O ATOM 163 CB ARG A 11 -3.730 -6.593 -0.734 1.00 1.00 C ATOM 164 CG ARG A 11 -3.040 -7.433 -1.820 1.00 1.00 C ATOM 165 CD ARG A 11 -3.727 -8.809 -1.901 1.00 1.00 C ATOM 166 NE ARG A 11 -2.883 -9.680 -2.786 1.00 1.00 N ATOM 167 CZ ARG A 11 -3.369 -10.196 -3.881 1.00 1.00 C ATOM 168 NH1 ARG A 11 -4.038 -11.308 -3.793 1.00 1.00 N ATOM 169 NH2 ARG A 11 -3.151 -9.568 -4.997 1.00 1.00 N ATOM 0 H ARG A 11 -5.031 -6.034 1.356 1.00 1.00 H new ATOM 0 HA ARG A 11 -3.318 -8.242 0.578 1.00 1.00 H new ATOM 0 HB2 ARG A 11 -4.810 -6.606 -0.880 1.00 1.00 H new ATOM 0 HB3 ARG A 11 -3.411 -5.553 -0.805 1.00 1.00 H new ATOM 0 HG2 ARG A 11 -3.099 -6.925 -2.783 1.00 1.00 H new ATOM 0 HG3 ARG A 11 -1.982 -7.553 -1.587 1.00 1.00 H new ATOM 0 HD2 ARG A 11 -3.823 -9.249 -0.908 1.00 1.00 H new ATOM 0 HD3 ARG A 11 -4.734 -8.712 -2.306 1.00 1.00 H new ATOM 0 HE ARG A 11 -1.915 -9.871 -2.527 1.00 1.00 H new ATOM 0 HH11 ARG A 11 -4.171 -11.753 -2.885 1.00 1.00 H new ATOM 0 HH12 ARG A 11 -4.430 -11.735 -4.632 1.00 1.00 H new ATOM 0 HH21 ARG A 11 -2.615 -8.700 -4.998 1.00 1.00 H new ATOM 0 HH22 ARG A 11 -3.516 -9.943 -5.873 1.00 1.00 H new ATOM 183 N CYS A 12 -2.189 -5.355 1.609 1.00 1.00 N ATOM 184 CA CYS A 12 -1.009 -4.571 2.074 1.00 1.00 C ATOM 185 C CYS A 12 -0.668 -5.030 3.482 1.00 1.00 C ATOM 186 O CYS A 12 -0.503 -4.276 4.426 1.00 1.00 O ATOM 187 CB CYS A 12 -1.452 -3.164 2.015 1.00 1.00 C ATOM 188 SG CYS A 12 -2.352 -2.782 0.503 1.00 1.00 S ATOM 0 H CYS A 12 -3.083 -4.891 1.771 1.00 1.00 H new ATOM 0 HA CYS A 12 -0.107 -4.701 1.476 1.00 1.00 H new ATOM 0 HB2 CYS A 12 -2.087 -2.951 2.875 1.00 1.00 H new ATOM 0 HB3 CYS A 12 -0.583 -2.510 2.091 1.00 1.00 H new ATOM 193 N THR A 13 -0.573 -6.322 3.541 1.00 1.00 N ATOM 194 CA THR A 13 -0.247 -6.996 4.819 1.00 1.00 C ATOM 195 C THR A 13 1.263 -6.970 4.904 1.00 1.00 C ATOM 196 O THR A 13 1.923 -6.644 3.940 1.00 1.00 O ATOM 197 CB THR A 13 -0.835 -8.419 4.765 1.00 1.00 C ATOM 198 OG1 THR A 13 -0.330 -9.023 5.951 1.00 1.00 O ATOM 199 CG2 THR A 13 -0.314 -9.228 3.561 1.00 1.00 C ATOM 0 H THR A 13 -0.709 -6.948 2.747 1.00 1.00 H new ATOM 0 HA THR A 13 -0.665 -6.520 5.706 1.00 1.00 H new ATOM 0 HB THR A 13 -1.921 -8.393 4.677 1.00 1.00 H new ATOM 0 HG1 THR A 13 -0.092 -9.956 5.767 1.00 1.00 H new ATOM 0 HG21 THR A 13 -0.760 -10.223 3.571 1.00 1.00 H new ATOM 0 HG22 THR A 13 -0.584 -8.718 2.636 1.00 1.00 H new ATOM 0 HG23 THR A 13 0.771 -9.316 3.624 1.00 1.00 H new ATOM 207 N ALA A 14 1.822 -7.311 6.019 1.00 1.00 N ATOM 208 CA ALA A 14 3.316 -7.254 6.060 1.00 1.00 C ATOM 209 C ALA A 14 3.932 -8.189 5.025 1.00 1.00 C ATOM 210 O ALA A 14 5.066 -8.023 4.619 1.00 1.00 O ATOM 211 CB ALA A 14 3.788 -7.641 7.469 1.00 1.00 C ATOM 0 H ALA A 14 1.348 -7.614 6.870 1.00 1.00 H new ATOM 0 HA ALA A 14 3.639 -6.240 5.823 1.00 1.00 H new ATOM 0 HB1 ALA A 14 4.877 -7.603 7.511 1.00 1.00 H new ATOM 0 HB2 ALA A 14 3.372 -6.944 8.196 1.00 1.00 H new ATOM 0 HB3 ALA A 14 3.451 -8.651 7.701 1.00 1.00 H new ATOM 217 N PHE A 15 3.131 -9.132 4.624 1.00 1.00 N ATOM 218 CA PHE A 15 3.607 -10.134 3.615 1.00 1.00 C ATOM 219 C PHE A 15 3.648 -9.534 2.194 1.00 1.00 C ATOM 220 O PHE A 15 4.186 -10.143 1.290 1.00 1.00 O ATOM 221 CB PHE A 15 2.657 -11.389 3.625 1.00 1.00 C ATOM 222 CG PHE A 15 1.849 -11.537 4.938 1.00 1.00 C ATOM 223 CD1 PHE A 15 2.406 -11.276 6.178 1.00 1.00 C ATOM 224 CD2 PHE A 15 0.525 -11.939 4.886 1.00 1.00 C ATOM 225 CE1 PHE A 15 1.662 -11.412 7.328 1.00 1.00 C ATOM 226 CE2 PHE A 15 -0.222 -12.076 6.034 1.00 1.00 C ATOM 227 CZ PHE A 15 0.345 -11.812 7.261 1.00 1.00 C ATOM 0 H PHE A 15 2.171 -9.258 4.945 1.00 1.00 H new ATOM 0 HA PHE A 15 4.620 -10.428 3.889 1.00 1.00 H new ATOM 0 HB2 PHE A 15 1.964 -11.318 2.787 1.00 1.00 H new ATOM 0 HB3 PHE A 15 3.253 -12.288 3.470 1.00 1.00 H new ATOM 0 HD1 PHE A 15 3.437 -10.962 6.244 1.00 1.00 H new ATOM 0 HD2 PHE A 15 0.071 -12.149 3.929 1.00 1.00 H new ATOM 0 HE1 PHE A 15 2.112 -11.204 8.287 1.00 1.00 H new ATOM 0 HE2 PHE A 15 -1.253 -12.391 5.972 1.00 1.00 H new ATOM 0 HZ PHE A 15 -0.238 -11.918 8.164 1.00 1.00 H new ATOM 237 N GLN A 16 3.066 -8.365 2.045 1.00 1.00 N ATOM 238 CA GLN A 16 3.023 -7.661 0.712 1.00 1.00 C ATOM 239 C GLN A 16 3.433 -6.195 0.843 1.00 1.00 C ATOM 240 O GLN A 16 4.194 -5.684 0.061 1.00 1.00 O ATOM 241 CB GLN A 16 1.619 -7.676 0.139 1.00 1.00 C ATOM 242 CG GLN A 16 1.004 -9.092 0.243 1.00 1.00 C ATOM 243 CD GLN A 16 0.880 -9.697 -1.136 1.00 1.00 C ATOM 244 OE1 GLN A 16 -0.151 -9.660 -1.793 1.00 1.00 O ATOM 245 NE2 GLN A 16 1.933 -10.263 -1.616 1.00 1.00 N ATOM 0 H GLN A 16 2.610 -7.857 2.803 1.00 1.00 H new ATOM 0 HA GLN A 16 3.716 -8.193 0.060 1.00 1.00 H new ATOM 0 HB2 GLN A 16 0.994 -6.962 0.675 1.00 1.00 H new ATOM 0 HB3 GLN A 16 1.642 -7.359 -0.904 1.00 1.00 H new ATOM 0 HG2 GLN A 16 1.629 -9.725 0.873 1.00 1.00 H new ATOM 0 HG3 GLN A 16 0.024 -9.039 0.717 1.00 1.00 H new ATOM 0 HE21 GLN A 16 2.792 -10.293 -1.066 1.00 1.00 H new ATOM 0 HE22 GLN A 16 1.908 -10.682 -2.546 1.00 1.00 H new ATOM 254 N CYS A 17 2.910 -5.532 1.820 1.00 1.00 N ATOM 255 CA CYS A 17 3.225 -4.089 2.058 1.00 1.00 C ATOM 256 C CYS A 17 4.721 -3.803 1.805 1.00 1.00 C ATOM 257 O CYS A 17 5.104 -2.847 1.166 1.00 1.00 O ATOM 258 CB CYS A 17 2.818 -3.777 3.506 1.00 1.00 C ATOM 259 SG CYS A 17 2.890 -2.091 4.165 1.00 1.00 S ATOM 0 H CYS A 17 2.255 -5.934 2.491 1.00 1.00 H new ATOM 0 HA CYS A 17 2.676 -3.448 1.368 1.00 1.00 H new ATOM 0 HB2 CYS A 17 1.791 -4.122 3.628 1.00 1.00 H new ATOM 0 HB3 CYS A 17 3.441 -4.397 4.151 1.00 1.00 H new ATOM 264 N LYS A 18 5.553 -4.667 2.301 1.00 1.00 N ATOM 265 CA LYS A 18 7.034 -4.455 2.110 1.00 1.00 C ATOM 266 C LYS A 18 7.661 -5.470 1.121 1.00 1.00 C ATOM 267 O LYS A 18 8.867 -5.525 0.947 1.00 1.00 O ATOM 268 CB LYS A 18 7.697 -4.528 3.541 1.00 1.00 C ATOM 269 CG LYS A 18 9.259 -4.528 3.518 1.00 1.00 C ATOM 270 CD LYS A 18 9.839 -3.374 2.633 1.00 1.00 C ATOM 271 CE LYS A 18 11.334 -3.636 2.345 1.00 1.00 C ATOM 272 NZ LYS A 18 11.478 -4.975 1.690 1.00 1.00 N ATOM 0 H LYS A 18 5.291 -5.502 2.824 1.00 1.00 H new ATOM 0 HA LYS A 18 7.216 -3.482 1.654 1.00 1.00 H new ATOM 0 HB2 LYS A 18 7.353 -3.680 4.133 1.00 1.00 H new ATOM 0 HB3 LYS A 18 7.351 -5.431 4.045 1.00 1.00 H new ATOM 0 HG2 LYS A 18 9.635 -4.427 4.536 1.00 1.00 H new ATOM 0 HG3 LYS A 18 9.615 -5.487 3.140 1.00 1.00 H new ATOM 0 HD2 LYS A 18 9.285 -3.308 1.697 1.00 1.00 H new ATOM 0 HD3 LYS A 18 9.719 -2.418 3.142 1.00 1.00 H new ATOM 0 HE2 LYS A 18 11.735 -2.856 1.698 1.00 1.00 H new ATOM 0 HE3 LYS A 18 11.907 -3.607 3.272 1.00 1.00 H new ATOM 0 HZ1 LYS A 18 12.284 -4.955 1.033 1.00 1.00 H new ATOM 0 HZ2 LYS A 18 11.641 -5.701 2.416 1.00 1.00 H new ATOM 0 HZ3 LYS A 18 10.609 -5.200 1.165 1.00 1.00 H new ATOM 286 N HIS A 19 6.821 -6.252 0.502 1.00 1.00 N ATOM 287 CA HIS A 19 7.282 -7.278 -0.493 1.00 1.00 C ATOM 288 C HIS A 19 6.416 -7.205 -1.762 1.00 1.00 C ATOM 289 O HIS A 19 6.490 -8.027 -2.648 1.00 1.00 O ATOM 290 CB HIS A 19 7.184 -8.669 0.162 1.00 1.00 C ATOM 291 CG HIS A 19 8.331 -8.827 1.161 1.00 1.00 C ATOM 292 ND1 HIS A 19 9.535 -9.109 0.758 1.00 1.00 N ATOM 293 CD2 HIS A 19 8.305 -8.708 2.530 1.00 1.00 C ATOM 294 CE1 HIS A 19 10.186 -9.153 1.887 1.00 1.00 C ATOM 295 NE2 HIS A 19 9.511 -8.921 2.985 1.00 1.00 N ATOM 0 H HIS A 19 5.811 -6.227 0.643 1.00 1.00 H new ATOM 0 HA HIS A 19 8.315 -7.087 -0.784 1.00 1.00 H new ATOM 0 HB2 HIS A 19 6.225 -8.781 0.668 1.00 1.00 H new ATOM 0 HB3 HIS A 19 7.236 -9.448 -0.598 1.00 1.00 H new ATOM 0 HD2 HIS A 19 7.436 -8.478 3.128 1.00 1.00 H new ATOM 0 HE1 HIS A 19 11.243 -9.373 1.916 1.00 1.00 H new ATOM 0 HE2 HIS A 19 9.842 -8.910 3.950 1.00 1.00 H new ATOM 303 N SER A 20 5.592 -6.204 -1.820 1.00 1.00 N ATOM 304 CA SER A 20 4.676 -5.970 -2.976 1.00 1.00 C ATOM 305 C SER A 20 4.221 -4.518 -3.039 1.00 1.00 C ATOM 306 O SER A 20 3.079 -4.193 -2.751 1.00 1.00 O ATOM 307 CB SER A 20 3.446 -6.876 -2.862 1.00 1.00 C ATOM 308 OG SER A 20 3.826 -8.183 -3.277 1.00 1.00 O ATOM 0 H SER A 20 5.509 -5.505 -1.082 1.00 1.00 H new ATOM 0 HA SER A 20 5.227 -6.202 -3.887 1.00 1.00 H new ATOM 0 HB2 SER A 20 3.078 -6.893 -1.836 1.00 1.00 H new ATOM 0 HB3 SER A 20 2.635 -6.499 -3.485 1.00 1.00 H new ATOM 0 HG SER A 20 4.775 -8.327 -3.078 1.00 1.00 H new ATOM 314 N MET A 21 5.106 -3.642 -3.440 1.00 1.00 N ATOM 315 CA MET A 21 4.718 -2.198 -3.528 1.00 1.00 C ATOM 316 C MET A 21 3.542 -2.101 -4.497 1.00 1.00 C ATOM 317 O MET A 21 2.903 -1.080 -4.605 1.00 1.00 O ATOM 318 CB MET A 21 5.921 -1.365 -4.029 1.00 1.00 C ATOM 319 CG MET A 21 6.953 -1.193 -2.889 1.00 1.00 C ATOM 320 SD MET A 21 7.820 0.397 -2.871 1.00 1.00 S ATOM 321 CE MET A 21 6.370 1.448 -2.592 1.00 1.00 C ATOM 0 H MET A 21 6.067 -3.857 -3.707 1.00 1.00 H new ATOM 0 HA MET A 21 4.429 -1.806 -2.553 1.00 1.00 H new ATOM 0 HB2 MET A 21 6.387 -1.859 -4.882 1.00 1.00 H new ATOM 0 HB3 MET A 21 5.580 -0.389 -4.373 1.00 1.00 H new ATOM 0 HG2 MET A 21 6.442 -1.321 -1.935 1.00 1.00 H new ATOM 0 HG3 MET A 21 7.692 -1.991 -2.965 1.00 1.00 H new ATOM 0 HE1 MET A 21 6.324 2.217 -3.363 1.00 1.00 H new ATOM 0 HE2 MET A 21 5.467 0.840 -2.632 1.00 1.00 H new ATOM 0 HE3 MET A 21 6.446 1.921 -1.613 1.00 1.00 H new HETATM 331 N DNP A 22 3.242 -3.185 -5.180 1.00 1.00 N HETATM 332 CA DNP A 22 2.091 -3.152 -6.133 1.00 1.00 C HETATM 333 CB DNP A 22 1.788 -4.495 -6.735 1.00 1.00 C HETATM 334 NG DNP A 22 1.551 -5.497 -5.634 1.00 1.00 N HETATM 335 C DNP A 22 0.864 -2.771 -5.330 1.00 1.00 C HETATM 336 O DNP A 22 -0.185 -2.587 -5.900 1.00 1.00 O HETATM 0 HG3 DNP A 22 2.118 -6.328 -5.802 1.00 1.00 H new HETATM 0 HG2 DNP A 22 1.810 -5.085 -4.737 1.00 1.00 H new HETATM 0 HG1 DNP A 22 0.565 -5.756 -5.616 1.00 1.00 H new HETATM 0 HB3 DNP A 22 0.909 -4.428 -7.376 1.00 1.00 H new HETATM 0 HB2 DNP A 22 2.617 -4.819 -7.364 1.00 1.00 H new HETATM 0 HA DNP A 22 2.343 -2.458 -6.934 1.00 1.00 H new HETATM 0 H DNP A 22 3.730 -4.062 -5.000 1.00 1.00 H new ATOM 344 N TYR A 23 1.001 -2.733 -4.031 1.00 1.00 N ATOM 345 CA TYR A 23 -0.151 -2.322 -3.226 1.00 1.00 C ATOM 346 C TYR A 23 0.466 -1.138 -2.480 1.00 1.00 C ATOM 347 O TYR A 23 0.019 -0.015 -2.587 1.00 1.00 O ATOM 348 CB TYR A 23 -0.563 -3.467 -2.263 1.00 1.00 C ATOM 349 CG TYR A 23 -0.629 -4.785 -3.040 1.00 1.00 C ATOM 350 CD1 TYR A 23 -1.505 -4.917 -4.093 1.00 1.00 C ATOM 351 CD2 TYR A 23 0.166 -5.853 -2.688 1.00 1.00 C ATOM 352 CE1 TYR A 23 -1.593 -6.104 -4.790 1.00 1.00 C ATOM 353 CE2 TYR A 23 0.081 -7.045 -3.386 1.00 1.00 C ATOM 354 CZ TYR A 23 -0.802 -7.175 -4.438 1.00 1.00 C ATOM 355 OH TYR A 23 -0.913 -8.348 -5.148 1.00 1.00 O ATOM 0 H TYR A 23 1.849 -2.966 -3.514 1.00 1.00 H new ATOM 0 HA TYR A 23 -1.061 -2.082 -3.776 1.00 1.00 H new ATOM 0 HB2 TYR A 23 0.156 -3.548 -1.448 1.00 1.00 H new ATOM 0 HB3 TYR A 23 -1.531 -3.248 -1.813 1.00 1.00 H new ATOM 0 HD1 TYR A 23 -2.130 -4.083 -4.376 1.00 1.00 H new ATOM 0 HD2 TYR A 23 0.858 -5.760 -1.864 1.00 1.00 H new ATOM 0 HE1 TYR A 23 -2.285 -6.194 -5.615 1.00 1.00 H new ATOM 0 HE2 TYR A 23 0.709 -7.878 -3.106 1.00 1.00 H new ATOM 0 HH TYR A 23 -0.291 -9.011 -4.783 1.00 1.00 H new ATOM 365 N ARG A 24 1.522 -1.408 -1.766 1.00 1.00 N ATOM 366 CA ARG A 24 2.241 -0.377 -0.960 1.00 1.00 C ATOM 367 C ARG A 24 2.860 0.795 -1.726 1.00 1.00 C ATOM 368 O ARG A 24 3.620 1.564 -1.173 1.00 1.00 O ATOM 369 CB ARG A 24 3.306 -1.141 -0.164 1.00 1.00 C ATOM 370 CG ARG A 24 3.352 -0.573 1.247 1.00 1.00 C ATOM 371 CD ARG A 24 4.591 0.259 1.487 1.00 1.00 C ATOM 372 NE ARG A 24 5.608 -0.583 2.156 1.00 1.00 N ATOM 373 CZ ARG A 24 6.028 -0.282 3.346 1.00 1.00 C ATOM 374 NH1 ARG A 24 6.855 0.701 3.419 1.00 1.00 N ATOM 375 NH2 ARG A 24 5.620 -0.953 4.377 1.00 1.00 N ATOM 0 H ARG A 24 1.934 -2.339 -1.705 1.00 1.00 H new ATOM 0 HA ARG A 24 1.503 0.129 -0.337 1.00 1.00 H new ATOM 0 HB2 ARG A 24 3.069 -2.204 -0.137 1.00 1.00 H new ATOM 0 HB3 ARG A 24 4.280 -1.044 -0.644 1.00 1.00 H new ATOM 0 HG2 ARG A 24 2.467 0.039 1.420 1.00 1.00 H new ATOM 0 HG3 ARG A 24 3.320 -1.391 1.967 1.00 1.00 H new ATOM 0 HD2 ARG A 24 4.979 0.640 0.542 1.00 1.00 H new ATOM 0 HD3 ARG A 24 4.351 1.124 2.105 1.00 1.00 H new ATOM 0 HE ARG A 24 5.981 -1.404 1.679 1.00 1.00 H new ATOM 0 HH11 ARG A 24 7.141 1.191 2.571 1.00 1.00 H new ATOM 0 HH12 ARG A 24 7.225 0.990 4.325 1.00 1.00 H new ATOM 0 HH21 ARG A 24 4.964 -1.724 4.256 1.00 1.00 H new ATOM 0 HH22 ARG A 24 5.955 -0.710 5.309 1.00 1.00 H new ATOM 389 N LEU A 25 2.537 0.903 -2.977 1.00 1.00 N ATOM 390 CA LEU A 25 3.075 2.023 -3.821 1.00 1.00 C ATOM 391 C LEU A 25 2.021 3.095 -3.965 1.00 1.00 C ATOM 392 O LEU A 25 2.080 4.131 -3.340 1.00 1.00 O ATOM 393 CB LEU A 25 3.431 1.482 -5.196 1.00 1.00 C ATOM 394 CG LEU A 25 3.886 2.575 -6.222 1.00 1.00 C ATOM 395 CD1 LEU A 25 4.983 3.505 -5.648 1.00 1.00 C ATOM 396 CD2 LEU A 25 4.484 1.841 -7.437 1.00 1.00 C ATOM 0 H LEU A 25 1.916 0.260 -3.468 1.00 1.00 H new ATOM 0 HA LEU A 25 3.962 2.446 -3.348 1.00 1.00 H new ATOM 0 HB2 LEU A 25 4.229 0.747 -5.089 1.00 1.00 H new ATOM 0 HB3 LEU A 25 2.566 0.957 -5.602 1.00 1.00 H new ATOM 0 HG LEU A 25 3.022 3.190 -6.476 1.00 1.00 H new ATOM 0 HD11 LEU A 25 5.263 4.244 -6.399 1.00 1.00 H new ATOM 0 HD12 LEU A 25 4.602 4.014 -4.762 1.00 1.00 H new ATOM 0 HD13 LEU A 25 5.857 2.913 -5.378 1.00 1.00 H new ATOM 0 HD21 LEU A 25 4.814 2.571 -8.177 1.00 1.00 H new ATOM 0 HD22 LEU A 25 5.335 1.240 -7.116 1.00 1.00 H new ATOM 0 HD23 LEU A 25 3.727 1.193 -7.879 1.00 1.00 H new ATOM 408 N SER A 26 1.065 2.812 -4.796 1.00 1.00 N ATOM 409 CA SER A 26 -0.032 3.780 -5.028 1.00 1.00 C ATOM 410 C SER A 26 -1.358 3.206 -4.612 1.00 1.00 C ATOM 411 O SER A 26 -2.378 3.828 -4.852 1.00 1.00 O ATOM 412 CB SER A 26 -0.043 4.122 -6.518 1.00 1.00 C ATOM 413 OG SER A 26 1.151 4.865 -6.753 1.00 1.00 O ATOM 0 H SER A 26 0.996 1.945 -5.328 1.00 1.00 H new ATOM 0 HA SER A 26 0.132 4.676 -4.430 1.00 1.00 H new ATOM 0 HB2 SER A 26 -0.068 3.218 -7.127 1.00 1.00 H new ATOM 0 HB3 SER A 26 -0.925 4.706 -6.779 1.00 1.00 H new ATOM 0 HG SER A 26 1.201 5.113 -7.700 1.00 1.00 H new ATOM 419 N PHE A 27 -1.316 2.060 -3.993 1.00 1.00 N ATOM 420 CA PHE A 27 -2.613 1.460 -3.581 1.00 1.00 C ATOM 421 C PHE A 27 -2.857 1.512 -2.084 1.00 1.00 C ATOM 422 O PHE A 27 -3.989 1.697 -1.687 1.00 1.00 O ATOM 423 CB PHE A 27 -2.636 0.024 -4.051 1.00 1.00 C ATOM 424 CG PHE A 27 -1.943 -0.108 -5.431 1.00 1.00 C ATOM 425 CD1 PHE A 27 -0.567 0.036 -5.567 1.00 1.00 C ATOM 426 CD2 PHE A 27 -2.685 -0.382 -6.559 1.00 1.00 C ATOM 427 CE1 PHE A 27 0.054 -0.089 -6.778 1.00 1.00 C ATOM 428 CE2 PHE A 27 -2.061 -0.511 -7.781 1.00 1.00 C ATOM 429 CZ PHE A 27 -0.695 -0.365 -7.879 1.00 1.00 C ATOM 0 H PHE A 27 -0.476 1.530 -3.762 1.00 1.00 H new ATOM 0 HA PHE A 27 -3.410 2.047 -4.037 1.00 1.00 H new ATOM 0 HB2 PHE A 27 -2.132 -0.611 -3.322 1.00 1.00 H new ATOM 0 HB3 PHE A 27 -3.666 -0.326 -4.120 1.00 1.00 H new ATOM 0 HD1 PHE A 27 0.027 0.253 -4.692 1.00 1.00 H new ATOM 0 HD2 PHE A 27 -3.756 -0.496 -6.486 1.00 1.00 H new ATOM 0 HE1 PHE A 27 1.124 0.030 -6.859 1.00 1.00 H new ATOM 0 HE2 PHE A 27 -2.644 -0.727 -8.664 1.00 1.00 H new ATOM 0 HZ PHE A 27 -0.214 -0.471 -8.840 1.00 1.00 H new ATOM 439 N CYS A 28 -1.831 1.364 -1.294 1.00 1.00 N ATOM 440 CA CYS A 28 -2.037 1.401 0.194 1.00 1.00 C ATOM 441 C CYS A 28 -1.288 2.612 0.740 1.00 1.00 C ATOM 442 O CYS A 28 -0.783 2.603 1.847 1.00 1.00 O ATOM 443 CB CYS A 28 -1.444 0.126 0.831 1.00 1.00 C ATOM 444 SG CYS A 28 -1.149 -1.329 -0.208 1.00 1.00 S ATOM 0 H CYS A 28 -0.869 1.221 -1.601 1.00 1.00 H new ATOM 0 HA CYS A 28 -3.101 1.460 0.425 1.00 1.00 H new ATOM 0 HB2 CYS A 28 -0.493 0.400 1.289 1.00 1.00 H new ATOM 0 HB3 CYS A 28 -2.111 -0.177 1.638 1.00 1.00 H new ATOM 449 N ARG A 29 -1.264 3.626 -0.067 1.00 1.00 N ATOM 450 CA ARG A 29 -0.579 4.907 0.265 1.00 1.00 C ATOM 451 C ARG A 29 -0.507 5.242 1.751 1.00 1.00 C ATOM 452 O ARG A 29 0.567 5.437 2.285 1.00 1.00 O ATOM 453 CB ARG A 29 -1.324 5.964 -0.464 1.00 1.00 C ATOM 454 CG ARG A 29 -0.869 6.049 -1.949 1.00 1.00 C ATOM 455 CD ARG A 29 -2.042 6.625 -2.718 1.00 1.00 C ATOM 456 NE ARG A 29 -1.592 7.326 -3.970 1.00 1.00 N ATOM 457 CZ ARG A 29 -2.024 6.880 -5.112 1.00 1.00 C ATOM 458 NH1 ARG A 29 -3.279 6.537 -5.165 1.00 1.00 N ATOM 459 NH2 ARG A 29 -1.202 6.809 -6.119 1.00 1.00 N ATOM 0 H ARG A 29 -1.710 3.623 -0.984 1.00 1.00 H new ATOM 0 HA ARG A 29 0.466 4.825 -0.033 1.00 1.00 H new ATOM 0 HB2 ARG A 29 -2.393 5.756 -0.420 1.00 1.00 H new ATOM 0 HB3 ARG A 29 -1.166 6.926 0.023 1.00 1.00 H new ATOM 0 HG2 ARG A 29 0.012 6.683 -2.051 1.00 1.00 H new ATOM 0 HG3 ARG A 29 -0.599 5.064 -2.331 1.00 1.00 H new ATOM 0 HD2 ARG A 29 -2.736 5.825 -2.977 1.00 1.00 H new ATOM 0 HD3 ARG A 29 -2.585 7.325 -2.083 1.00 1.00 H new ATOM 0 HE ARG A 29 -0.965 8.129 -3.924 1.00 1.00 H new ATOM 0 HH11 ARG A 29 -3.867 6.625 -4.336 1.00 1.00 H new ATOM 0 HH12 ARG A 29 -3.674 6.180 -6.035 1.00 1.00 H new ATOM 0 HH21 ARG A 29 -0.231 7.102 -6.007 1.00 1.00 H new ATOM 0 HH22 ARG A 29 -1.529 6.461 -7.020 1.00 1.00 H new ATOM 473 N LYS A 30 -1.646 5.287 2.375 1.00 1.00 N ATOM 474 CA LYS A 30 -1.665 5.616 3.850 1.00 1.00 C ATOM 475 C LYS A 30 -1.650 4.307 4.603 1.00 1.00 C ATOM 476 O LYS A 30 -0.916 4.122 5.555 1.00 1.00 O ATOM 477 CB LYS A 30 -2.936 6.362 4.221 1.00 1.00 C ATOM 478 CG LYS A 30 -3.114 7.549 3.283 1.00 1.00 C ATOM 479 CD LYS A 30 -2.165 8.696 3.682 1.00 1.00 C ATOM 480 CE LYS A 30 -2.470 9.909 2.803 1.00 1.00 C ATOM 481 NZ LYS A 30 -3.938 10.200 2.841 1.00 1.00 N ATOM 0 H LYS A 30 -2.557 5.116 1.950 1.00 1.00 H new ATOM 0 HA LYS A 30 -0.807 6.242 4.096 1.00 1.00 H new ATOM 0 HB2 LYS A 30 -3.796 5.696 4.151 1.00 1.00 H new ATOM 0 HB3 LYS A 30 -2.882 6.705 5.254 1.00 1.00 H new ATOM 0 HG2 LYS A 30 -2.913 7.243 2.256 1.00 1.00 H new ATOM 0 HG3 LYS A 30 -4.147 7.895 3.316 1.00 1.00 H new ATOM 0 HD2 LYS A 30 -2.298 8.948 4.734 1.00 1.00 H new ATOM 0 HD3 LYS A 30 -1.127 8.389 3.556 1.00 1.00 H new ATOM 0 HE2 LYS A 30 -1.908 10.775 3.153 1.00 1.00 H new ATOM 0 HE3 LYS A 30 -2.153 9.717 1.778 1.00 1.00 H new ATOM 0 HZ1 LYS A 30 -4.087 11.228 2.896 1.00 1.00 H new ATOM 0 HZ2 LYS A 30 -4.388 9.831 1.979 1.00 1.00 H new ATOM 0 HZ3 LYS A 30 -4.361 9.744 3.674 1.00 1.00 H new ATOM 495 N THR A 31 -2.504 3.449 4.122 1.00 1.00 N ATOM 496 CA THR A 31 -2.685 2.078 4.666 1.00 1.00 C ATOM 497 C THR A 31 -1.353 1.516 5.158 1.00 1.00 C ATOM 498 O THR A 31 -1.309 0.820 6.154 1.00 1.00 O ATOM 499 CB THR A 31 -3.284 1.234 3.545 1.00 1.00 C ATOM 500 OG1 THR A 31 -4.665 1.559 3.549 1.00 1.00 O ATOM 501 CG2 THR A 31 -3.276 -0.233 3.853 1.00 1.00 C ATOM 0 H THR A 31 -3.115 3.657 3.332 1.00 1.00 H new ATOM 0 HA THR A 31 -3.351 2.076 5.529 1.00 1.00 H new ATOM 0 HB THR A 31 -2.725 1.425 2.629 1.00 1.00 H new ATOM 0 HG1 THR A 31 -4.777 2.515 3.365 1.00 1.00 H new ATOM 0 HG21 THR A 31 -3.714 -0.782 3.020 1.00 1.00 H new ATOM 0 HG22 THR A 31 -2.250 -0.567 4.008 1.00 1.00 H new ATOM 0 HG23 THR A 31 -3.858 -0.418 4.756 1.00 1.00 H new ATOM 509 N CYS A 32 -0.316 1.832 4.429 1.00 1.00 N ATOM 510 CA CYS A 32 1.036 1.344 4.821 1.00 1.00 C ATOM 511 C CYS A 32 1.803 2.580 5.260 1.00 1.00 C ATOM 512 O CYS A 32 2.414 2.603 6.313 1.00 1.00 O ATOM 513 CB CYS A 32 1.671 0.664 3.619 1.00 1.00 C ATOM 514 SG CYS A 32 1.276 -1.100 3.441 1.00 1.00 S ATOM 0 H CYS A 32 -0.347 2.403 3.585 1.00 1.00 H new ATOM 0 HA CYS A 32 1.020 0.612 5.628 1.00 1.00 H new ATOM 0 HB2 CYS A 32 1.354 1.185 2.716 1.00 1.00 H new ATOM 0 HB3 CYS A 32 2.753 0.774 3.687 1.00 1.00 H new ATOM 519 N GLY A 33 1.753 3.575 4.418 1.00 1.00 N ATOM 520 CA GLY A 33 2.461 4.853 4.744 1.00 1.00 C ATOM 521 C GLY A 33 3.583 5.093 3.768 1.00 1.00 C ATOM 522 O GLY A 33 4.710 5.357 4.149 1.00 1.00 O ATOM 0 H GLY A 33 1.259 3.563 3.526 1.00 1.00 H new ATOM 0 HA2 GLY A 33 1.757 5.685 4.711 1.00 1.00 H new ATOM 0 HA3 GLY A 33 2.856 4.809 5.759 1.00 1.00 H new ATOM 526 N THR A 34 3.230 4.975 2.521 1.00 1.00 N ATOM 527 CA THR A 34 4.231 5.191 1.460 1.00 1.00 C ATOM 528 C THR A 34 3.867 6.330 0.520 1.00 1.00 C ATOM 529 O THR A 34 4.419 6.423 -0.560 1.00 1.00 O ATOM 530 CB THR A 34 4.422 3.835 0.705 1.00 1.00 C ATOM 531 OG1 THR A 34 3.406 2.920 1.130 1.00 1.00 O ATOM 532 CG2 THR A 34 5.717 3.182 1.230 1.00 1.00 C ATOM 0 H THR A 34 2.292 4.739 2.197 1.00 1.00 H new ATOM 0 HA THR A 34 5.173 5.504 1.911 1.00 1.00 H new ATOM 0 HB THR A 34 4.414 4.022 -0.369 1.00 1.00 H new ATOM 0 HG1 THR A 34 3.152 2.342 0.380 1.00 1.00 H new ATOM 0 HG21 THR A 34 5.878 2.232 0.721 1.00 1.00 H new ATOM 0 HG22 THR A 34 6.562 3.844 1.038 1.00 1.00 H new ATOM 0 HG23 THR A 34 5.628 3.008 2.302 1.00 1.00 H new ATOM 540 N CYS A 35 2.945 7.160 0.942 1.00 1.00 N ATOM 541 CA CYS A 35 2.486 8.332 0.177 1.00 1.00 C ATOM 542 C CYS A 35 2.576 9.538 1.154 1.00 1.00 C ATOM 543 O CYS A 35 2.697 9.250 2.340 1.00 1.00 O ATOM 544 CB CYS A 35 1.090 8.096 -0.216 1.00 1.00 C ATOM 545 SG CYS A 35 -0.285 8.851 0.695 1.00 1.00 S ATOM 546 OXT CYS A 35 2.511 10.664 0.677 1.00 1.00 O ATOM 0 H CYS A 35 2.474 7.053 1.840 1.00 1.00 H new ATOM 0 HA CYS A 35 3.077 8.516 -0.720 1.00 1.00 H new ATOM 0 HB2 CYS A 35 0.994 8.412 -1.255 1.00 1.00 H new ATOM 0 HB3 CYS A 35 0.932 7.018 -0.195 1.00 1.00 H new TER 551 CYS A 35