USER MOD reduce.3.24.130724 H: found=0, std=0, add=275, rem=0, adj=11 USER MOD reduce.3.24.130724 removed 273 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 30 HIS HE2 : A 30 HIS NE2 : A 181 ZNZN :(H bumps) USER MOD NoAdj-H: A 34 HIS HE2 : A 34 HIS NE2 : A 181 ZNZN :(H bumps) USER MOD Single : A 1 GLY N :NH3+ -107:sc= 0.0754 (180deg=0) USER MOD Single : A 2 SER OG : rot 180:sc= 0 USER MOD Single : A 3 SER OG : rot 180:sc= 0 USER MOD Single : A 5 SER OG : rot 19:sc= 0.77 USER MOD Single : A 6 SER OG : rot 180:sc= 0 USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 14 THR OG1 : rot 99:sc= 1.45 USER MOD Single : A 19 TYR OH : rot -48:sc= 0.21 USER MOD Single : A 20 SER OG : rot 180:sc= 0 USER MOD Single : A 21 THR OG1 : rot 180:sc= -0.964 USER MOD Single : A 24 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 25 TYR OH : rot 180:sc= 0 USER MOD Single : A 26 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 28 GLN : amide:sc= -0.0165 K(o=-0.016,f=-0.86) USER MOD Single : A 32 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 35 THR OG1 : rot -18:sc= 0.44 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -1.848 -26.072 -9.733 1.00 0.00 N ATOM 2 CA GLY A 1 -1.948 -24.995 -8.766 1.00 0.00 C ATOM 3 C GLY A 1 -2.154 -25.502 -7.352 1.00 0.00 C ATOM 4 O GLY A 1 -2.506 -26.664 -7.148 1.00 0.00 O ATOM 0 H1 GLY A 1 -0.861 -26.165 -10.049 1.00 0.00 H new ATOM 0 H2 GLY A 1 -2.156 -26.963 -9.293 1.00 0.00 H new ATOM 0 H3 GLY A 1 -2.455 -25.862 -10.551 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -1.041 -24.392 -8.804 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -2.777 -24.342 -9.039 1.00 0.00 H new ATOM 8 N SER A 2 -1.934 -24.629 -6.374 1.00 0.00 N ATOM 9 CA SER A 2 -2.092 -24.997 -4.972 1.00 0.00 C ATOM 10 C SER A 2 -2.899 -23.942 -4.222 1.00 0.00 C ATOM 11 O SER A 2 -3.908 -24.251 -3.588 1.00 0.00 O ATOM 12 CB SER A 2 -0.724 -25.173 -4.312 1.00 0.00 C ATOM 13 OG SER A 2 -0.822 -25.958 -3.136 1.00 0.00 O ATOM 0 H SER A 2 -1.646 -23.662 -6.527 1.00 0.00 H new ATOM 0 HA SER A 2 -2.633 -25.942 -4.928 1.00 0.00 H new ATOM 0 HB2 SER A 2 -0.037 -25.647 -5.013 1.00 0.00 H new ATOM 0 HB3 SER A 2 -0.306 -24.196 -4.067 1.00 0.00 H new ATOM 0 HG SER A 2 0.066 -26.057 -2.734 1.00 0.00 H new ATOM 19 N SER A 3 -2.447 -22.694 -4.299 1.00 0.00 N ATOM 20 CA SER A 3 -3.124 -21.593 -3.624 1.00 0.00 C ATOM 21 C SER A 3 -4.442 -21.260 -4.316 1.00 0.00 C ATOM 22 O SER A 3 -4.478 -20.483 -5.269 1.00 0.00 O ATOM 23 CB SER A 3 -2.224 -20.355 -3.594 1.00 0.00 C ATOM 24 OG SER A 3 -1.172 -20.512 -2.658 1.00 0.00 O ATOM 0 H SER A 3 -1.615 -22.420 -4.822 1.00 0.00 H new ATOM 0 HA SER A 3 -3.339 -21.903 -2.601 1.00 0.00 H new ATOM 0 HB2 SER A 3 -1.809 -20.179 -4.586 1.00 0.00 H new ATOM 0 HB3 SER A 3 -2.816 -19.477 -3.336 1.00 0.00 H new ATOM 0 HG SER A 3 -0.611 -19.709 -2.659 1.00 0.00 H new ATOM 30 N GLY A 4 -5.526 -21.856 -3.827 1.00 0.00 N ATOM 31 CA GLY A 4 -6.833 -21.612 -4.410 1.00 0.00 C ATOM 32 C GLY A 4 -7.890 -21.323 -3.362 1.00 0.00 C ATOM 33 O GLY A 4 -8.678 -22.199 -3.008 1.00 0.00 O ATOM 0 H GLY A 4 -5.522 -22.503 -3.038 1.00 0.00 H new ATOM 0 HA2 GLY A 4 -6.769 -20.770 -5.099 1.00 0.00 H new ATOM 0 HA3 GLY A 4 -7.134 -22.481 -4.996 1.00 0.00 H new ATOM 37 N SER A 5 -7.905 -20.091 -2.863 1.00 0.00 N ATOM 38 CA SER A 5 -8.869 -19.690 -1.845 1.00 0.00 C ATOM 39 C SER A 5 -9.409 -18.291 -2.129 1.00 0.00 C ATOM 40 O SER A 5 -8.667 -17.310 -2.097 1.00 0.00 O ATOM 41 CB SER A 5 -8.225 -19.729 -0.459 1.00 0.00 C ATOM 42 OG SER A 5 -7.230 -18.728 -0.330 1.00 0.00 O ATOM 0 H SER A 5 -7.260 -19.353 -3.147 1.00 0.00 H new ATOM 0 HA SER A 5 -9.701 -20.394 -1.871 1.00 0.00 H new ATOM 0 HB2 SER A 5 -8.990 -19.587 0.305 1.00 0.00 H new ATOM 0 HB3 SER A 5 -7.782 -20.710 -0.288 1.00 0.00 H new ATOM 0 HG SER A 5 -7.365 -18.042 -1.017 1.00 0.00 H new ATOM 48 N SER A 6 -10.706 -18.209 -2.406 1.00 0.00 N ATOM 49 CA SER A 6 -11.346 -16.932 -2.700 1.00 0.00 C ATOM 50 C SER A 6 -10.756 -15.819 -1.839 1.00 0.00 C ATOM 51 O SER A 6 -10.663 -15.945 -0.619 1.00 0.00 O ATOM 52 CB SER A 6 -12.855 -17.028 -2.465 1.00 0.00 C ATOM 53 OG SER A 6 -13.419 -18.097 -3.206 1.00 0.00 O ATOM 0 H SER A 6 -11.335 -19.012 -2.433 1.00 0.00 H new ATOM 0 HA SER A 6 -11.163 -16.694 -3.748 1.00 0.00 H new ATOM 0 HB2 SER A 6 -13.052 -17.173 -1.403 1.00 0.00 H new ATOM 0 HB3 SER A 6 -13.331 -16.091 -2.752 1.00 0.00 H new ATOM 0 HG SER A 6 -14.384 -18.139 -3.038 1.00 0.00 H new ATOM 59 N GLY A 7 -10.358 -14.727 -2.486 1.00 0.00 N ATOM 60 CA GLY A 7 -9.782 -13.607 -1.766 1.00 0.00 C ATOM 61 C GLY A 7 -8.557 -13.042 -2.456 1.00 0.00 C ATOM 62 O GLY A 7 -7.427 -13.295 -2.036 1.00 0.00 O ATOM 0 H GLY A 7 -10.424 -14.599 -3.496 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -10.531 -12.822 -1.662 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -9.513 -13.926 -0.759 1.00 0.00 H new ATOM 66 N ILE A 8 -8.779 -12.277 -3.520 1.00 0.00 N ATOM 67 CA ILE A 8 -7.683 -11.676 -4.270 1.00 0.00 C ATOM 68 C ILE A 8 -7.219 -10.377 -3.620 1.00 0.00 C ATOM 69 O ILE A 8 -8.014 -9.462 -3.400 1.00 0.00 O ATOM 70 CB ILE A 8 -8.089 -11.391 -5.728 1.00 0.00 C ATOM 71 CG1 ILE A 8 -8.442 -12.695 -6.447 1.00 0.00 C ATOM 72 CG2 ILE A 8 -6.970 -10.663 -6.457 1.00 0.00 C ATOM 73 CD1 ILE A 8 -9.903 -13.071 -6.335 1.00 0.00 C ATOM 0 H ILE A 8 -9.707 -12.059 -3.882 1.00 0.00 H new ATOM 0 HA ILE A 8 -6.864 -12.395 -4.263 1.00 0.00 H new ATOM 0 HB ILE A 8 -8.971 -10.750 -5.725 1.00 0.00 H new ATOM 0 HG12 ILE A 8 -8.179 -12.602 -7.501 1.00 0.00 H new ATOM 0 HG13 ILE A 8 -7.835 -13.502 -6.037 1.00 0.00 H new ATOM 0 HG21 ILE A 8 -7.272 -10.469 -7.486 1.00 0.00 H new ATOM 0 HG22 ILE A 8 -6.763 -9.718 -5.955 1.00 0.00 H new ATOM 0 HG23 ILE A 8 -6.071 -11.280 -6.453 1.00 0.00 H new ATOM 0 HD11 ILE A 8 -10.080 -14.005 -6.868 1.00 0.00 H new ATOM 0 HD12 ILE A 8 -10.167 -13.197 -5.285 1.00 0.00 H new ATOM 0 HD13 ILE A 8 -10.516 -12.282 -6.771 1.00 0.00 H new ATOM 85 N LEU A 9 -5.928 -10.303 -3.316 1.00 0.00 N ATOM 86 CA LEU A 9 -5.357 -9.114 -2.692 1.00 0.00 C ATOM 87 C LEU A 9 -4.240 -8.532 -3.552 1.00 0.00 C ATOM 88 O LEU A 9 -3.645 -9.231 -4.373 1.00 0.00 O ATOM 89 CB LEU A 9 -4.820 -9.453 -1.300 1.00 0.00 C ATOM 90 CG LEU A 9 -5.871 -9.727 -0.224 1.00 0.00 C ATOM 91 CD1 LEU A 9 -6.416 -11.141 -0.359 1.00 0.00 C ATOM 92 CD2 LEU A 9 -5.284 -9.511 1.163 1.00 0.00 C ATOM 0 H LEU A 9 -5.257 -11.051 -3.491 1.00 0.00 H new ATOM 0 HA LEU A 9 -6.146 -8.368 -2.599 1.00 0.00 H new ATOM 0 HB2 LEU A 9 -4.178 -10.330 -1.384 1.00 0.00 H new ATOM 0 HB3 LEU A 9 -4.191 -8.628 -0.964 1.00 0.00 H new ATOM 0 HG LEU A 9 -6.695 -9.026 -0.361 1.00 0.00 H new ATOM 0 HD11 LEU A 9 -7.163 -11.319 0.415 1.00 0.00 H new ATOM 0 HD12 LEU A 9 -6.875 -11.262 -1.340 1.00 0.00 H new ATOM 0 HD13 LEU A 9 -5.602 -11.857 -0.248 1.00 0.00 H new ATOM 0 HD21 LEU A 9 -6.046 -9.711 1.916 1.00 0.00 H new ATOM 0 HD22 LEU A 9 -4.442 -10.187 1.311 1.00 0.00 H new ATOM 0 HD23 LEU A 9 -4.942 -8.480 1.257 1.00 0.00 H new ATOM 104 N LEU A 10 -3.959 -7.248 -3.357 1.00 0.00 N ATOM 105 CA LEU A 10 -2.911 -6.571 -4.114 1.00 0.00 C ATOM 106 C LEU A 10 -1.622 -6.487 -3.303 1.00 0.00 C ATOM 107 O LEU A 10 -1.569 -5.826 -2.266 1.00 0.00 O ATOM 108 CB LEU A 10 -3.369 -5.167 -4.512 1.00 0.00 C ATOM 109 CG LEU A 10 -4.595 -5.093 -5.423 1.00 0.00 C ATOM 110 CD1 LEU A 10 -5.160 -3.682 -5.444 1.00 0.00 C ATOM 111 CD2 LEU A 10 -4.241 -5.550 -6.831 1.00 0.00 C ATOM 0 H LEU A 10 -4.442 -6.655 -2.682 1.00 0.00 H new ATOM 0 HA LEU A 10 -2.714 -7.152 -5.015 1.00 0.00 H new ATOM 0 HB2 LEU A 10 -3.583 -4.605 -3.603 1.00 0.00 H new ATOM 0 HB3 LEU A 10 -2.540 -4.664 -5.010 1.00 0.00 H new ATOM 0 HG LEU A 10 -5.359 -5.762 -5.027 1.00 0.00 H new ATOM 0 HD11 LEU A 10 -6.032 -3.649 -6.097 1.00 0.00 H new ATOM 0 HD12 LEU A 10 -5.452 -3.392 -4.435 1.00 0.00 H new ATOM 0 HD13 LEU A 10 -4.402 -2.992 -5.815 1.00 0.00 H new ATOM 0 HD21 LEU A 10 -5.125 -5.491 -7.466 1.00 0.00 H new ATOM 0 HD22 LEU A 10 -3.460 -4.907 -7.236 1.00 0.00 H new ATOM 0 HD23 LEU A 10 -3.884 -6.580 -6.800 1.00 0.00 H new ATOM 123 N LYS A 11 -0.582 -7.160 -3.784 1.00 0.00 N ATOM 124 CA LYS A 11 0.710 -7.160 -3.107 1.00 0.00 C ATOM 125 C LYS A 11 1.522 -5.926 -3.486 1.00 0.00 C ATOM 126 O LYS A 11 1.903 -5.752 -4.644 1.00 0.00 O ATOM 127 CB LYS A 11 1.493 -8.427 -3.458 1.00 0.00 C ATOM 128 CG LYS A 11 0.988 -9.670 -2.746 1.00 0.00 C ATOM 129 CD LYS A 11 1.654 -10.927 -3.280 1.00 0.00 C ATOM 130 CE LYS A 11 1.608 -12.057 -2.262 1.00 0.00 C ATOM 131 NZ LYS A 11 0.212 -12.493 -1.980 1.00 0.00 N ATOM 0 H LYS A 11 -0.609 -7.713 -4.641 1.00 0.00 H new ATOM 0 HA LYS A 11 0.529 -7.139 -2.032 1.00 0.00 H new ATOM 0 HB2 LYS A 11 1.442 -8.589 -4.535 1.00 0.00 H new ATOM 0 HB3 LYS A 11 2.543 -8.276 -3.208 1.00 0.00 H new ATOM 0 HG2 LYS A 11 1.180 -9.581 -1.677 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -0.092 -9.748 -2.870 1.00 0.00 H new ATOM 0 HD2 LYS A 11 1.157 -11.242 -4.198 1.00 0.00 H new ATOM 0 HD3 LYS A 11 2.691 -10.710 -3.538 1.00 0.00 H new ATOM 0 HE2 LYS A 11 2.185 -12.904 -2.633 1.00 0.00 H new ATOM 0 HE3 LYS A 11 2.081 -11.731 -1.336 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 0.223 -13.264 -1.282 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -0.332 -11.692 -1.602 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -0.231 -12.828 -2.859 1.00 0.00 H new ATOM 145 N CYS A 12 1.787 -5.072 -2.503 1.00 0.00 N ATOM 146 CA CYS A 12 2.555 -3.855 -2.733 1.00 0.00 C ATOM 147 C CYS A 12 3.703 -4.111 -3.705 1.00 0.00 C ATOM 148 O CYS A 12 4.411 -5.115 -3.617 1.00 0.00 O ATOM 149 CB CYS A 12 3.104 -3.316 -1.410 1.00 0.00 C ATOM 150 SG CYS A 12 4.137 -1.825 -1.585 1.00 0.00 S ATOM 0 H CYS A 12 1.481 -5.201 -1.539 1.00 0.00 H new ATOM 0 HA CYS A 12 1.889 -3.113 -3.172 1.00 0.00 H new ATOM 0 HB2 CYS A 12 2.268 -3.090 -0.747 1.00 0.00 H new ATOM 0 HB3 CYS A 12 3.691 -4.097 -0.928 1.00 0.00 H new ATOM 155 N PRO A 13 3.893 -3.183 -4.655 1.00 0.00 N ATOM 156 CA PRO A 13 4.953 -3.286 -5.661 1.00 0.00 C ATOM 157 C PRO A 13 6.342 -3.097 -5.061 1.00 0.00 C ATOM 158 O PRO A 13 7.329 -3.627 -5.573 1.00 0.00 O ATOM 159 CB PRO A 13 4.631 -2.148 -6.633 1.00 0.00 C ATOM 160 CG PRO A 13 3.870 -1.159 -5.820 1.00 0.00 C ATOM 161 CD PRO A 13 3.086 -1.962 -4.819 1.00 0.00 C ATOM 0 HA PRO A 13 4.977 -4.270 -6.128 1.00 0.00 H new ATOM 0 HB2 PRO A 13 5.540 -1.708 -7.042 1.00 0.00 H new ATOM 0 HB3 PRO A 13 4.041 -2.504 -7.478 1.00 0.00 H new ATOM 0 HG2 PRO A 13 4.544 -0.463 -5.320 1.00 0.00 H new ATOM 0 HG3 PRO A 13 3.207 -0.565 -6.449 1.00 0.00 H new ATOM 0 HD2 PRO A 13 2.970 -1.427 -3.876 1.00 0.00 H new ATOM 0 HD3 PRO A 13 2.083 -2.188 -5.182 1.00 0.00 H new ATOM 169 N THR A 14 6.413 -2.338 -3.972 1.00 0.00 N ATOM 170 CA THR A 14 7.681 -2.078 -3.303 1.00 0.00 C ATOM 171 C THR A 14 8.408 -3.378 -2.977 1.00 0.00 C ATOM 172 O THR A 14 7.813 -4.316 -2.446 1.00 0.00 O ATOM 173 CB THR A 14 7.477 -1.278 -2.002 1.00 0.00 C ATOM 174 OG1 THR A 14 6.612 -0.162 -2.244 1.00 0.00 O ATOM 175 CG2 THR A 14 8.808 -0.786 -1.455 1.00 0.00 C ATOM 0 H THR A 14 5.606 -1.892 -3.535 1.00 0.00 H new ATOM 0 HA THR A 14 8.286 -1.489 -3.992 1.00 0.00 H new ATOM 0 HB THR A 14 7.021 -1.937 -1.263 1.00 0.00 H new ATOM 0 HG1 THR A 14 5.701 -0.387 -1.961 1.00 0.00 H new ATOM 0 HG21 THR A 14 8.639 -0.224 -0.537 1.00 0.00 H new ATOM 0 HG22 THR A 14 9.453 -1.639 -1.245 1.00 0.00 H new ATOM 0 HG23 THR A 14 9.288 -0.141 -2.191 1.00 0.00 H new ATOM 183 N ASP A 15 9.696 -3.427 -3.297 1.00 0.00 N ATOM 184 CA ASP A 15 10.504 -4.612 -3.037 1.00 0.00 C ATOM 185 C ASP A 15 10.653 -4.850 -1.538 1.00 0.00 C ATOM 186 O ASP A 15 10.828 -3.909 -0.764 1.00 0.00 O ATOM 187 CB ASP A 15 11.883 -4.467 -3.682 1.00 0.00 C ATOM 188 CG ASP A 15 12.446 -3.066 -3.537 1.00 0.00 C ATOM 189 OD1 ASP A 15 12.156 -2.414 -2.513 1.00 0.00 O ATOM 190 OD2 ASP A 15 13.175 -2.622 -4.449 1.00 0.00 O ATOM 0 H ASP A 15 10.203 -2.659 -3.737 1.00 0.00 H new ATOM 0 HA ASP A 15 9.995 -5.471 -3.474 1.00 0.00 H new ATOM 0 HB2 ASP A 15 12.570 -5.180 -3.227 1.00 0.00 H new ATOM 0 HB3 ASP A 15 11.814 -4.720 -4.740 1.00 0.00 H new ATOM 195 N GLY A 16 10.581 -6.115 -1.134 1.00 0.00 N ATOM 196 CA GLY A 16 10.708 -6.453 0.272 1.00 0.00 C ATOM 197 C GLY A 16 9.416 -6.250 1.036 1.00 0.00 C ATOM 198 O GLY A 16 9.080 -7.035 1.923 1.00 0.00 O ATOM 0 H GLY A 16 10.437 -6.911 -1.755 1.00 0.00 H new ATOM 0 HA2 GLY A 16 11.022 -7.493 0.366 1.00 0.00 H new ATOM 0 HA3 GLY A 16 11.491 -5.842 0.720 1.00 0.00 H new ATOM 202 N CYS A 17 8.688 -5.191 0.695 1.00 0.00 N ATOM 203 CA CYS A 17 7.426 -4.885 1.356 1.00 0.00 C ATOM 204 C CYS A 17 6.429 -6.027 1.183 1.00 0.00 C ATOM 205 O CYS A 17 6.157 -6.463 0.064 1.00 0.00 O ATOM 206 CB CYS A 17 6.835 -3.588 0.798 1.00 0.00 C ATOM 207 SG CYS A 17 5.683 -2.748 1.931 1.00 0.00 S ATOM 0 H CYS A 17 8.952 -4.530 -0.036 1.00 0.00 H new ATOM 0 HA CYS A 17 7.624 -4.758 2.420 1.00 0.00 H new ATOM 0 HB2 CYS A 17 7.649 -2.906 0.554 1.00 0.00 H new ATOM 0 HB3 CYS A 17 6.314 -3.810 -0.134 1.00 0.00 H new ATOM 212 N ASP A 18 5.888 -6.507 2.297 1.00 0.00 N ATOM 213 CA ASP A 18 4.920 -7.597 2.269 1.00 0.00 C ATOM 214 C ASP A 18 3.530 -7.100 2.652 1.00 0.00 C ATOM 215 O ASP A 18 2.788 -7.782 3.359 1.00 0.00 O ATOM 216 CB ASP A 18 5.354 -8.716 3.218 1.00 0.00 C ATOM 217 CG ASP A 18 6.721 -9.272 2.871 1.00 0.00 C ATOM 218 OD1 ASP A 18 6.976 -9.518 1.673 1.00 0.00 O ATOM 219 OD2 ASP A 18 7.537 -9.460 3.797 1.00 0.00 O ATOM 0 H ASP A 18 6.103 -6.158 3.231 1.00 0.00 H new ATOM 0 HA ASP A 18 4.879 -7.988 1.252 1.00 0.00 H new ATOM 0 HB2 ASP A 18 5.368 -8.337 4.240 1.00 0.00 H new ATOM 0 HB3 ASP A 18 4.619 -9.520 3.187 1.00 0.00 H new ATOM 224 N TYR A 19 3.184 -5.907 2.180 1.00 0.00 N ATOM 225 CA TYR A 19 1.884 -5.317 2.475 1.00 0.00 C ATOM 226 C TYR A 19 0.880 -5.630 1.370 1.00 0.00 C ATOM 227 O TYR A 19 1.133 -5.369 0.194 1.00 0.00 O ATOM 228 CB TYR A 19 2.015 -3.802 2.647 1.00 0.00 C ATOM 229 CG TYR A 19 0.687 -3.088 2.761 1.00 0.00 C ATOM 230 CD1 TYR A 19 -0.073 -2.808 1.632 1.00 0.00 C ATOM 231 CD2 TYR A 19 0.192 -2.695 3.998 1.00 0.00 C ATOM 232 CE1 TYR A 19 -1.286 -2.155 1.732 1.00 0.00 C ATOM 233 CE2 TYR A 19 -1.021 -2.043 4.108 1.00 0.00 C ATOM 234 CZ TYR A 19 -1.756 -1.775 2.972 1.00 0.00 C ATOM 235 OH TYR A 19 -2.965 -1.126 3.075 1.00 0.00 O ATOM 0 H TYR A 19 3.786 -5.330 1.592 1.00 0.00 H new ATOM 0 HA TYR A 19 1.519 -5.751 3.406 1.00 0.00 H new ATOM 0 HB2 TYR A 19 2.606 -3.596 3.539 1.00 0.00 H new ATOM 0 HB3 TYR A 19 2.565 -3.395 1.799 1.00 0.00 H new ATOM 0 HD1 TYR A 19 0.291 -3.106 0.660 1.00 0.00 H new ATOM 0 HD2 TYR A 19 0.765 -2.903 4.889 1.00 0.00 H new ATOM 0 HE1 TYR A 19 -1.863 -1.943 0.844 1.00 0.00 H new ATOM 0 HE2 TYR A 19 -1.392 -1.745 5.078 1.00 0.00 H new ATOM 0 HH TYR A 19 -3.002 -0.397 2.421 1.00 0.00 H new ATOM 245 N SER A 20 -0.262 -6.189 1.758 1.00 0.00 N ATOM 246 CA SER A 20 -1.304 -6.541 0.801 1.00 0.00 C ATOM 247 C SER A 20 -2.675 -6.099 1.304 1.00 0.00 C ATOM 248 O SER A 20 -2.934 -6.085 2.508 1.00 0.00 O ATOM 249 CB SER A 20 -1.305 -8.050 0.547 1.00 0.00 C ATOM 250 OG SER A 20 -1.282 -8.772 1.766 1.00 0.00 O ATOM 0 H SER A 20 -0.489 -6.408 2.728 1.00 0.00 H new ATOM 0 HA SER A 20 -1.094 -6.022 -0.134 1.00 0.00 H new ATOM 0 HB2 SER A 20 -2.191 -8.325 -0.026 1.00 0.00 H new ATOM 0 HB3 SER A 20 -0.439 -8.321 -0.056 1.00 0.00 H new ATOM 0 HG SER A 20 -1.285 -9.734 1.577 1.00 0.00 H new ATOM 256 N THR A 21 -3.551 -5.736 0.372 1.00 0.00 N ATOM 257 CA THR A 21 -4.895 -5.291 0.718 1.00 0.00 C ATOM 258 C THR A 21 -5.834 -5.395 -0.478 1.00 0.00 C ATOM 259 O THR A 21 -5.464 -5.105 -1.616 1.00 0.00 O ATOM 260 CB THR A 21 -4.892 -3.838 1.229 1.00 0.00 C ATOM 261 OG1 THR A 21 -6.123 -3.552 1.902 1.00 0.00 O ATOM 262 CG2 THR A 21 -4.697 -2.861 0.080 1.00 0.00 C ATOM 0 H THR A 21 -3.353 -5.742 -0.629 1.00 0.00 H new ATOM 0 HA THR A 21 -5.250 -5.947 1.513 1.00 0.00 H new ATOM 0 HB THR A 21 -4.063 -3.724 1.927 1.00 0.00 H new ATOM 0 HG1 THR A 21 -6.112 -2.627 2.225 1.00 0.00 H new ATOM 0 HG21 THR A 21 -4.698 -1.841 0.465 1.00 0.00 H new ATOM 0 HG22 THR A 21 -3.745 -3.062 -0.411 1.00 0.00 H new ATOM 0 HG23 THR A 21 -5.508 -2.978 -0.639 1.00 0.00 H new ATOM 270 N PRO A 22 -7.081 -5.818 -0.218 1.00 0.00 N ATOM 271 CA PRO A 22 -8.099 -5.968 -1.261 1.00 0.00 C ATOM 272 C PRO A 22 -8.565 -4.626 -1.815 1.00 0.00 C ATOM 273 O PRO A 22 -8.973 -4.528 -2.972 1.00 0.00 O ATOM 274 CB PRO A 22 -9.247 -6.675 -0.537 1.00 0.00 C ATOM 275 CG PRO A 22 -9.074 -6.309 0.896 1.00 0.00 C ATOM 276 CD PRO A 22 -7.591 -6.181 1.114 1.00 0.00 C ATOM 0 HA PRO A 22 -7.720 -6.515 -2.124 1.00 0.00 H new ATOM 0 HB2 PRO A 22 -10.215 -6.347 -0.915 1.00 0.00 H new ATOM 0 HB3 PRO A 22 -9.199 -7.755 -0.678 1.00 0.00 H new ATOM 0 HG2 PRO A 22 -9.584 -5.373 1.124 1.00 0.00 H new ATOM 0 HG3 PRO A 22 -9.500 -7.072 1.548 1.00 0.00 H new ATOM 0 HD2 PRO A 22 -7.358 -5.417 1.855 1.00 0.00 H new ATOM 0 HD3 PRO A 22 -7.155 -7.114 1.471 1.00 0.00 H new ATOM 284 N ASP A 23 -8.501 -3.593 -0.981 1.00 0.00 N ATOM 285 CA ASP A 23 -8.915 -2.255 -1.388 1.00 0.00 C ATOM 286 C ASP A 23 -7.834 -1.584 -2.229 1.00 0.00 C ATOM 287 O ASP A 23 -6.715 -1.367 -1.763 1.00 0.00 O ATOM 288 CB ASP A 23 -9.228 -1.400 -0.159 1.00 0.00 C ATOM 289 CG ASP A 23 -10.670 -1.535 0.289 1.00 0.00 C ATOM 290 OD1 ASP A 23 -11.573 -1.205 -0.509 1.00 0.00 O ATOM 291 OD2 ASP A 23 -10.896 -1.971 1.437 1.00 0.00 O ATOM 0 H ASP A 23 -8.167 -3.657 -0.020 1.00 0.00 H new ATOM 0 HA ASP A 23 -9.816 -2.348 -1.995 1.00 0.00 H new ATOM 0 HB2 ASP A 23 -8.568 -1.689 0.659 1.00 0.00 H new ATOM 0 HB3 ASP A 23 -9.017 -0.355 -0.384 1.00 0.00 H new ATOM 296 N LYS A 24 -8.175 -1.258 -3.471 1.00 0.00 N ATOM 297 CA LYS A 24 -7.234 -0.611 -4.378 1.00 0.00 C ATOM 298 C LYS A 24 -6.805 0.749 -3.837 1.00 0.00 C ATOM 299 O LYS A 24 -5.693 1.208 -4.099 1.00 0.00 O ATOM 300 CB LYS A 24 -7.863 -0.446 -5.764 1.00 0.00 C ATOM 301 CG LYS A 24 -9.123 0.402 -5.763 1.00 0.00 C ATOM 302 CD LYS A 24 -9.533 0.794 -7.172 1.00 0.00 C ATOM 303 CE LYS A 24 -10.861 1.535 -7.181 1.00 0.00 C ATOM 304 NZ LYS A 24 -12.018 0.600 -7.123 1.00 0.00 N ATOM 0 H LYS A 24 -9.096 -1.431 -3.873 1.00 0.00 H new ATOM 0 HA LYS A 24 -6.351 -1.245 -4.459 1.00 0.00 H new ATOM 0 HB2 LYS A 24 -7.132 0.006 -6.434 1.00 0.00 H new ATOM 0 HB3 LYS A 24 -8.098 -1.431 -6.167 1.00 0.00 H new ATOM 0 HG2 LYS A 24 -9.934 -0.150 -5.288 1.00 0.00 H new ATOM 0 HG3 LYS A 24 -8.957 1.300 -5.168 1.00 0.00 H new ATOM 0 HD2 LYS A 24 -8.761 1.423 -7.615 1.00 0.00 H new ATOM 0 HD3 LYS A 24 -9.610 -0.100 -7.791 1.00 0.00 H new ATOM 0 HE2 LYS A 24 -10.902 2.217 -6.332 1.00 0.00 H new ATOM 0 HE3 LYS A 24 -10.931 2.144 -8.082 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 -12.904 1.144 -7.131 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 -11.993 -0.034 -7.947 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 -11.966 0.036 -6.251 1.00 0.00 H new ATOM 318 N TYR A 25 -7.692 1.387 -3.082 1.00 0.00 N ATOM 319 CA TYR A 25 -7.404 2.695 -2.506 1.00 0.00 C ATOM 320 C TYR A 25 -6.546 2.561 -1.251 1.00 0.00 C ATOM 321 O TYR A 25 -5.679 3.394 -0.985 1.00 0.00 O ATOM 322 CB TYR A 25 -8.705 3.426 -2.171 1.00 0.00 C ATOM 323 CG TYR A 25 -9.448 3.928 -3.388 1.00 0.00 C ATOM 324 CD1 TYR A 25 -8.797 4.666 -4.368 1.00 0.00 C ATOM 325 CD2 TYR A 25 -10.802 3.663 -3.559 1.00 0.00 C ATOM 326 CE1 TYR A 25 -9.472 5.128 -5.482 1.00 0.00 C ATOM 327 CE2 TYR A 25 -11.484 4.120 -4.670 1.00 0.00 C ATOM 328 CZ TYR A 25 -10.815 4.852 -5.628 1.00 0.00 C ATOM 329 OH TYR A 25 -11.491 5.308 -6.736 1.00 0.00 O ATOM 0 H TYR A 25 -8.616 1.020 -2.855 1.00 0.00 H new ATOM 0 HA TYR A 25 -6.849 3.274 -3.244 1.00 0.00 H new ATOM 0 HB2 TYR A 25 -9.355 2.755 -1.610 1.00 0.00 H new ATOM 0 HB3 TYR A 25 -8.480 4.270 -1.519 1.00 0.00 H new ATOM 0 HD1 TYR A 25 -7.745 4.883 -4.258 1.00 0.00 H new ATOM 0 HD2 TYR A 25 -11.330 3.090 -2.811 1.00 0.00 H new ATOM 0 HE1 TYR A 25 -8.951 5.702 -6.234 1.00 0.00 H new ATOM 0 HE2 TYR A 25 -12.536 3.905 -4.788 1.00 0.00 H new ATOM 0 HH TYR A 25 -12.428 5.027 -6.686 1.00 0.00 H new ATOM 339 N LYS A 26 -6.793 1.505 -0.484 1.00 0.00 N ATOM 340 CA LYS A 26 -6.044 1.257 0.743 1.00 0.00 C ATOM 341 C LYS A 26 -4.570 1.011 0.439 1.00 0.00 C ATOM 342 O LYS A 26 -3.701 1.281 1.269 1.00 0.00 O ATOM 343 CB LYS A 26 -6.630 0.056 1.489 1.00 0.00 C ATOM 344 CG LYS A 26 -8.004 0.319 2.080 1.00 0.00 C ATOM 345 CD LYS A 26 -7.930 1.276 3.258 1.00 0.00 C ATOM 346 CE LYS A 26 -7.295 0.616 4.473 1.00 0.00 C ATOM 347 NZ LYS A 26 -7.256 1.534 5.645 1.00 0.00 N ATOM 0 H LYS A 26 -7.507 0.806 -0.690 1.00 0.00 H new ATOM 0 HA LYS A 26 -6.124 2.142 1.374 1.00 0.00 H new ATOM 0 HB2 LYS A 26 -6.694 -0.790 0.805 1.00 0.00 H new ATOM 0 HB3 LYS A 26 -5.948 -0.232 2.289 1.00 0.00 H new ATOM 0 HG2 LYS A 26 -8.658 0.734 1.313 1.00 0.00 H new ATOM 0 HG3 LYS A 26 -8.449 -0.622 2.402 1.00 0.00 H new ATOM 0 HD2 LYS A 26 -7.352 2.156 2.977 1.00 0.00 H new ATOM 0 HD3 LYS A 26 -8.932 1.620 3.512 1.00 0.00 H new ATOM 0 HE2 LYS A 26 -7.856 -0.282 4.733 1.00 0.00 H new ATOM 0 HE3 LYS A 26 -6.282 0.299 4.226 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 -6.816 1.048 6.452 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 -6.700 2.379 5.405 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 -8.225 1.817 5.897 1.00 0.00 H new ATOM 361 N LEU A 27 -4.294 0.499 -0.756 1.00 0.00 N ATOM 362 CA LEU A 27 -2.924 0.219 -1.170 1.00 0.00 C ATOM 363 C LEU A 27 -2.224 1.491 -1.637 1.00 0.00 C ATOM 364 O LEU A 27 -1.200 1.887 -1.082 1.00 0.00 O ATOM 365 CB LEU A 27 -2.912 -0.824 -2.289 1.00 0.00 C ATOM 366 CG LEU A 27 -1.535 -1.225 -2.818 1.00 0.00 C ATOM 367 CD1 LEU A 27 -0.728 -1.922 -1.734 1.00 0.00 C ATOM 368 CD2 LEU A 27 -1.673 -2.121 -4.041 1.00 0.00 C ATOM 0 H LEU A 27 -5.001 0.270 -1.455 1.00 0.00 H new ATOM 0 HA LEU A 27 -2.384 -0.174 -0.309 1.00 0.00 H new ATOM 0 HB2 LEU A 27 -3.416 -1.721 -1.928 1.00 0.00 H new ATOM 0 HB3 LEU A 27 -3.502 -0.441 -3.122 1.00 0.00 H new ATOM 0 HG LEU A 27 -1.004 -0.320 -3.113 1.00 0.00 H new ATOM 0 HD11 LEU A 27 0.249 -2.200 -2.130 1.00 0.00 H new ATOM 0 HD12 LEU A 27 -0.598 -1.248 -0.887 1.00 0.00 H new ATOM 0 HD13 LEU A 27 -1.255 -2.818 -1.407 1.00 0.00 H new ATOM 0 HD21 LEU A 27 -0.683 -2.396 -4.404 1.00 0.00 H new ATOM 0 HD22 LEU A 27 -2.224 -3.022 -3.772 1.00 0.00 H new ATOM 0 HD23 LEU A 27 -2.211 -1.587 -4.824 1.00 0.00 H new ATOM 380 N GLN A 28 -2.786 2.127 -2.660 1.00 0.00 N ATOM 381 CA GLN A 28 -2.217 3.356 -3.200 1.00 0.00 C ATOM 382 C GLN A 28 -1.767 4.287 -2.079 1.00 0.00 C ATOM 383 O GLN A 28 -0.721 4.928 -2.173 1.00 0.00 O ATOM 384 CB GLN A 28 -3.237 4.067 -4.091 1.00 0.00 C ATOM 385 CG GLN A 28 -4.116 5.055 -3.341 1.00 0.00 C ATOM 386 CD GLN A 28 -5.098 5.768 -4.249 1.00 0.00 C ATOM 387 OE1 GLN A 28 -5.065 5.606 -5.469 1.00 0.00 O ATOM 388 NE2 GLN A 28 -5.981 6.564 -3.657 1.00 0.00 N ATOM 0 H GLN A 28 -3.634 1.812 -3.131 1.00 0.00 H new ATOM 0 HA GLN A 28 -1.345 3.090 -3.798 1.00 0.00 H new ATOM 0 HB2 GLN A 28 -2.708 4.594 -4.885 1.00 0.00 H new ATOM 0 HB3 GLN A 28 -3.871 3.321 -4.570 1.00 0.00 H new ATOM 0 HG2 GLN A 28 -4.665 4.528 -2.561 1.00 0.00 H new ATOM 0 HG3 GLN A 28 -3.485 5.792 -2.844 1.00 0.00 H new ATOM 0 HE21 GLN A 28 -5.973 6.669 -2.642 1.00 0.00 H new ATOM 0 HE22 GLN A 28 -6.667 7.070 -4.217 1.00 0.00 H new ATOM 397 N ALA A 29 -2.566 4.357 -1.019 1.00 0.00 N ATOM 398 CA ALA A 29 -2.249 5.208 0.121 1.00 0.00 C ATOM 399 C ALA A 29 -1.061 4.658 0.904 1.00 0.00 C ATOM 400 O ALA A 29 -0.265 5.417 1.457 1.00 0.00 O ATOM 401 CB ALA A 29 -3.462 5.347 1.029 1.00 0.00 C ATOM 0 H ALA A 29 -3.437 3.835 -0.926 1.00 0.00 H new ATOM 0 HA ALA A 29 -1.977 6.193 -0.258 1.00 0.00 H new ATOM 0 HB1 ALA A 29 -3.211 5.985 1.876 1.00 0.00 H new ATOM 0 HB2 ALA A 29 -4.285 5.792 0.471 1.00 0.00 H new ATOM 0 HB3 ALA A 29 -3.760 4.363 1.391 1.00 0.00 H new ATOM 407 N HIS A 30 -0.947 3.334 0.946 1.00 0.00 N ATOM 408 CA HIS A 30 0.144 2.683 1.661 1.00 0.00 C ATOM 409 C HIS A 30 1.480 2.949 0.973 1.00 0.00 C ATOM 410 O HIS A 30 2.498 3.162 1.633 1.00 0.00 O ATOM 411 CB HIS A 30 -0.104 1.177 1.752 1.00 0.00 C ATOM 412 CG HIS A 30 1.143 0.376 1.967 1.00 0.00 C ATOM 413 ND1 HIS A 30 1.665 0.117 3.216 1.00 0.00 N ATOM 414 CD2 HIS A 30 1.971 -0.226 1.082 1.00 0.00 C ATOM 415 CE1 HIS A 30 2.762 -0.609 3.090 1.00 0.00 C ATOM 416 NE2 HIS A 30 2.970 -0.831 1.805 1.00 0.00 N ATOM 0 H HIS A 30 -1.597 2.692 0.493 1.00 0.00 H new ATOM 0 HA HIS A 30 0.184 3.099 2.668 1.00 0.00 H new ATOM 0 HB2 HIS A 30 -0.798 0.980 2.569 1.00 0.00 H new ATOM 0 HB3 HIS A 30 -0.588 0.841 0.835 1.00 0.00 H new ATOM 0 HD1 HIS A 30 1.267 0.436 4.099 1.00 0.00 H new ATOM 0 HD2 HIS A 30 1.866 -0.230 0.007 1.00 0.00 H new ATOM 0 HE1 HIS A 30 3.383 -0.961 3.900 1.00 0.00 H new ATOM 424 N LEU A 31 1.468 2.936 -0.355 1.00 0.00 N ATOM 425 CA LEU A 31 2.679 3.175 -1.133 1.00 0.00 C ATOM 426 C LEU A 31 3.335 4.491 -0.728 1.00 0.00 C ATOM 427 O LEU A 31 4.531 4.692 -0.940 1.00 0.00 O ATOM 428 CB LEU A 31 2.353 3.194 -2.627 1.00 0.00 C ATOM 429 CG LEU A 31 1.559 1.999 -3.156 1.00 0.00 C ATOM 430 CD1 LEU A 31 1.216 2.193 -4.625 1.00 0.00 C ATOM 431 CD2 LEU A 31 2.340 0.708 -2.955 1.00 0.00 C ATOM 0 H LEU A 31 0.634 2.763 -0.916 1.00 0.00 H new ATOM 0 HA LEU A 31 3.378 2.364 -0.930 1.00 0.00 H new ATOM 0 HB2 LEU A 31 1.792 4.103 -2.844 1.00 0.00 H new ATOM 0 HB3 LEU A 31 3.289 3.257 -3.182 1.00 0.00 H new ATOM 0 HG LEU A 31 0.628 1.929 -2.593 1.00 0.00 H new ATOM 0 HD11 LEU A 31 0.651 1.332 -4.983 1.00 0.00 H new ATOM 0 HD12 LEU A 31 0.616 3.095 -4.742 1.00 0.00 H new ATOM 0 HD13 LEU A 31 2.135 2.290 -5.203 1.00 0.00 H new ATOM 0 HD21 LEU A 31 1.760 -0.132 -3.337 1.00 0.00 H new ATOM 0 HD22 LEU A 31 3.287 0.768 -3.491 1.00 0.00 H new ATOM 0 HD23 LEU A 31 2.533 0.561 -1.892 1.00 0.00 H new ATOM 443 N LYS A 32 2.546 5.384 -0.140 1.00 0.00 N ATOM 444 CA LYS A 32 3.049 6.680 0.299 1.00 0.00 C ATOM 445 C LYS A 32 3.890 6.536 1.563 1.00 0.00 C ATOM 446 O LYS A 32 4.854 7.275 1.767 1.00 0.00 O ATOM 447 CB LYS A 32 1.887 7.642 0.553 1.00 0.00 C ATOM 448 CG LYS A 32 1.056 7.932 -0.685 1.00 0.00 C ATOM 449 CD LYS A 32 -0.318 8.470 -0.321 1.00 0.00 C ATOM 450 CE LYS A 32 -0.277 9.966 -0.051 1.00 0.00 C ATOM 451 NZ LYS A 32 -1.638 10.527 0.171 1.00 0.00 N ATOM 0 H LYS A 32 1.554 5.233 0.044 1.00 0.00 H new ATOM 0 HA LYS A 32 3.680 7.084 -0.492 1.00 0.00 H new ATOM 0 HB2 LYS A 32 1.241 7.222 1.324 1.00 0.00 H new ATOM 0 HB3 LYS A 32 2.282 8.580 0.944 1.00 0.00 H new ATOM 0 HG2 LYS A 32 1.577 8.656 -1.312 1.00 0.00 H new ATOM 0 HG3 LYS A 32 0.947 7.021 -1.273 1.00 0.00 H new ATOM 0 HD2 LYS A 32 -1.017 8.265 -1.132 1.00 0.00 H new ATOM 0 HD3 LYS A 32 -0.692 7.950 0.561 1.00 0.00 H new ATOM 0 HE2 LYS A 32 0.343 10.160 0.824 1.00 0.00 H new ATOM 0 HE3 LYS A 32 0.192 10.474 -0.893 1.00 0.00 H new ATOM 0 HZ1 LYS A 32 -1.567 11.549 0.352 1.00 0.00 H new ATOM 0 HZ2 LYS A 32 -2.223 10.364 -0.674 1.00 0.00 H new ATOM 0 HZ3 LYS A 32 -2.076 10.060 0.990 1.00 0.00 H new ATOM 465 N VAL A 33 3.520 5.580 2.410 1.00 0.00 N ATOM 466 CA VAL A 33 4.242 5.339 3.653 1.00 0.00 C ATOM 467 C VAL A 33 5.740 5.205 3.402 1.00 0.00 C ATOM 468 O VAL A 33 6.551 5.375 4.313 1.00 0.00 O ATOM 469 CB VAL A 33 3.736 4.066 4.358 1.00 0.00 C ATOM 470 CG1 VAL A 33 2.216 4.062 4.426 1.00 0.00 C ATOM 471 CG2 VAL A 33 4.249 2.823 3.646 1.00 0.00 C ATOM 0 H VAL A 33 2.724 4.960 2.257 1.00 0.00 H new ATOM 0 HA VAL A 33 4.060 6.200 4.296 1.00 0.00 H new ATOM 0 HB VAL A 33 4.122 4.058 5.377 1.00 0.00 H new ATOM 0 HG11 VAL A 33 1.877 3.155 4.927 1.00 0.00 H new ATOM 0 HG12 VAL A 33 1.874 4.934 4.983 1.00 0.00 H new ATOM 0 HG13 VAL A 33 1.807 4.093 3.416 1.00 0.00 H new ATOM 0 HG21 VAL A 33 3.882 1.933 4.157 1.00 0.00 H new ATOM 0 HG22 VAL A 33 3.894 2.822 2.615 1.00 0.00 H new ATOM 0 HG23 VAL A 33 5.339 2.823 3.654 1.00 0.00 H new ATOM 481 N HIS A 34 6.101 4.900 2.160 1.00 0.00 N ATOM 482 CA HIS A 34 7.503 4.745 1.787 1.00 0.00 C ATOM 483 C HIS A 34 8.130 6.095 1.455 1.00 0.00 C ATOM 484 O HIS A 34 8.959 6.610 2.207 1.00 0.00 O ATOM 485 CB HIS A 34 7.634 3.801 0.592 1.00 0.00 C ATOM 486 CG HIS A 34 6.925 2.494 0.780 1.00 0.00 C ATOM 487 ND1 HIS A 34 7.237 1.607 1.788 1.00 0.00 N ATOM 488 CD2 HIS A 34 5.913 1.928 0.082 1.00 0.00 C ATOM 489 CE1 HIS A 34 6.449 0.551 1.702 1.00 0.00 C ATOM 490 NE2 HIS A 34 5.636 0.720 0.674 1.00 0.00 N ATOM 0 H HIS A 34 5.443 4.755 1.395 1.00 0.00 H new ATOM 0 HA HIS A 34 8.034 4.317 2.638 1.00 0.00 H new ATOM 0 HB2 HIS A 34 7.239 4.295 -0.296 1.00 0.00 H new ATOM 0 HB3 HIS A 34 8.691 3.608 0.406 1.00 0.00 H new ATOM 0 HD1 HIS A 34 7.963 1.745 2.491 1.00 0.00 H new ATOM 0 HD2 HIS A 34 5.416 2.348 -0.780 1.00 0.00 H new ATOM 0 HE1 HIS A 34 6.466 -0.305 2.360 1.00 0.00 H new ATOM 498 N THR A 35 7.729 6.666 0.323 1.00 0.00 N ATOM 499 CA THR A 35 8.253 7.955 -0.110 1.00 0.00 C ATOM 500 C THR A 35 8.036 9.023 0.956 1.00 0.00 C ATOM 501 O THR A 35 8.625 10.101 0.897 1.00 0.00 O ATOM 502 CB THR A 35 7.594 8.416 -1.424 1.00 0.00 C ATOM 503 OG1 THR A 35 8.111 9.695 -1.809 1.00 0.00 O ATOM 504 CG2 THR A 35 6.083 8.500 -1.271 1.00 0.00 C ATOM 0 H THR A 35 7.043 6.255 -0.310 1.00 0.00 H new ATOM 0 HA THR A 35 9.322 7.822 -0.275 1.00 0.00 H new ATOM 0 HB THR A 35 7.825 7.683 -2.197 1.00 0.00 H new ATOM 0 HG1 THR A 35 8.535 10.123 -1.036 1.00 0.00 H new ATOM 0 HG21 THR A 35 5.640 8.827 -2.211 1.00 0.00 H new ATOM 0 HG22 THR A 35 5.689 7.519 -1.006 1.00 0.00 H new ATOM 0 HG23 THR A 35 5.836 9.214 -0.485 1.00 0.00 H new ATOM 512 N ALA A 36 7.187 8.715 1.931 1.00 0.00 N ATOM 513 CA ALA A 36 6.895 9.647 3.013 1.00 0.00 C ATOM 514 C ALA A 36 7.943 9.554 4.116 1.00 0.00 C ATOM 515 O ALA A 36 8.137 10.498 4.884 1.00 0.00 O ATOM 516 CB ALA A 36 5.507 9.383 3.577 1.00 0.00 C ATOM 0 H ALA A 36 6.689 7.827 1.994 1.00 0.00 H new ATOM 0 HA ALA A 36 6.923 10.658 2.606 1.00 0.00 H new ATOM 0 HB1 ALA A 36 5.302 10.086 4.384 1.00 0.00 H new ATOM 0 HB2 ALA A 36 4.764 9.509 2.789 1.00 0.00 H new ATOM 0 HB3 ALA A 36 5.458 8.365 3.962 1.00 0.00 H new ATOM 522 N LEU A 37 8.615 8.411 4.192 1.00 0.00 N ATOM 523 CA LEU A 37 9.644 8.194 5.203 1.00 0.00 C ATOM 524 C LEU A 37 9.194 8.724 6.561 1.00 0.00 C ATOM 525 O LEU A 37 9.981 9.316 7.300 1.00 0.00 O ATOM 526 CB LEU A 37 10.949 8.873 4.785 1.00 0.00 C ATOM 527 CG LEU A 37 11.680 8.249 3.596 1.00 0.00 C ATOM 528 CD1 LEU A 37 12.715 9.214 3.039 1.00 0.00 C ATOM 529 CD2 LEU A 37 12.335 6.937 4.002 1.00 0.00 C ATOM 0 H LEU A 37 8.466 7.620 3.566 1.00 0.00 H new ATOM 0 HA LEU A 37 9.812 7.121 5.290 1.00 0.00 H new ATOM 0 HB2 LEU A 37 10.733 9.915 4.547 1.00 0.00 H new ATOM 0 HB3 LEU A 37 11.624 8.875 5.641 1.00 0.00 H new ATOM 0 HG LEU A 37 10.950 8.041 2.814 1.00 0.00 H new ATOM 0 HD11 LEU A 37 13.225 8.752 2.193 1.00 0.00 H new ATOM 0 HD12 LEU A 37 12.220 10.128 2.710 1.00 0.00 H new ATOM 0 HD13 LEU A 37 13.443 9.455 3.814 1.00 0.00 H new ATOM 0 HD21 LEU A 37 12.851 6.507 3.143 1.00 0.00 H new ATOM 0 HD22 LEU A 37 13.053 7.121 4.802 1.00 0.00 H new ATOM 0 HD23 LEU A 37 11.572 6.242 4.352 1.00 0.00 H new ATOM 541 N ASP A 38 7.924 8.505 6.884 1.00 0.00 N ATOM 542 CA ASP A 38 7.369 8.957 8.154 1.00 0.00 C ATOM 543 C ASP A 38 6.048 8.255 8.451 1.00 0.00 C ATOM 544 O ASP A 38 5.324 7.913 7.517 1.00 0.00 O ATOM 545 CB ASP A 38 7.161 10.473 8.133 1.00 0.00 C ATOM 546 CG ASP A 38 6.969 11.050 9.522 1.00 0.00 C ATOM 547 OD1 ASP A 38 5.821 11.039 10.015 1.00 0.00 O ATOM 548 OD2 ASP A 38 7.965 11.513 10.116 1.00 0.00 O ATOM 0 H ASP A 38 7.259 8.017 6.283 1.00 0.00 H new ATOM 0 HA ASP A 38 8.079 8.705 8.942 1.00 0.00 H new ATOM 0 HB2 ASP A 38 8.021 10.948 7.661 1.00 0.00 H new ATOM 0 HB3 ASP A 38 6.290 10.709 7.521 1.00 0.00 H new TER 553 ASP A 38 HETATM 554 ZN ZN A 181 4.606 -1.103 0.637 1.00 0.00 ZN