USER MOD reduce.3.24.130724 H: found=0, std=0, add=321, rem=0, adj=16 USER MOD reduce.3.24.130724 removed 319 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 31 HIS HE2 : A 31 HIS NE2 : A 201 ZNZN :(H bumps) USER MOD NoAdj-H: A 35 HIS HE2 : A 35 HIS NE2 : A 201 ZNZN :(H bumps) USER MOD Single : A 1 GLY N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 2 SER OG : rot 180:sc= 0 USER MOD Single : A 3 SER OG : rot 80:sc= 0.449 USER MOD Single : A 5 SER OG : rot 96:sc= 0.297 USER MOD Single : A 6 SER OG : rot 180:sc= 0 USER MOD Single : A 8 THR OG1 : rot 180:sc= -0.0758 USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD Single : A 16 THR OG1 : rot 180:sc= 0 USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 THR OG1 : rot 180:sc= -0.256 USER MOD Single : A 26 SER OG : rot 180:sc= 0 USER MOD Single : A 27 ASN :FLIP amide:sc= -3.98! C(o=-6.9!,f=-4!) USER MOD Single : A 30 LYS NZ :NH3+ -177:sc= -1.53 (180deg=-1.58) USER MOD Single : A 32 GLN : amide:sc=-0.00164 K(o=-0.0016,f=-1) USER MOD Single : A 33 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 36 THR OG1 : rot -31:sc= 1.13 USER MOD Single : A 39 LYS NZ :NH3+ -158:sc= -0.0424 (180deg=-0.276) USER MOD Single : A 41 SER OG : rot 180:sc= 0 USER MOD Single : A 44 SER OG : rot 180:sc= 0 USER MOD Single : A 45 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 7.786 -20.768 13.617 1.00 0.00 N ATOM 2 CA GLY A 1 6.545 -21.439 13.955 1.00 0.00 C ATOM 3 C GLY A 1 5.363 -20.491 13.988 1.00 0.00 C ATOM 4 O GLY A 1 5.061 -19.829 12.995 1.00 0.00 O ATOM 0 H1 GLY A 1 8.563 -21.459 13.608 1.00 0.00 H new ATOM 0 H2 GLY A 1 7.700 -20.331 12.677 1.00 0.00 H new ATOM 0 H3 GLY A 1 7.986 -20.032 14.324 1.00 0.00 H new ATOM 0 HA2 GLY A 1 6.353 -22.229 13.229 1.00 0.00 H new ATOM 0 HA3 GLY A 1 6.649 -21.919 14.928 1.00 0.00 H new ATOM 8 N SER A 2 4.691 -20.425 15.133 1.00 0.00 N ATOM 9 CA SER A 2 3.532 -19.554 15.290 1.00 0.00 C ATOM 10 C SER A 2 3.808 -18.172 14.706 1.00 0.00 C ATOM 11 O SER A 2 4.620 -17.413 15.235 1.00 0.00 O ATOM 12 CB SER A 2 3.157 -19.430 16.768 1.00 0.00 C ATOM 13 OG SER A 2 2.075 -18.532 16.947 1.00 0.00 O ATOM 0 H SER A 2 4.929 -20.964 15.965 1.00 0.00 H new ATOM 0 HA SER A 2 2.698 -19.999 14.747 1.00 0.00 H new ATOM 0 HB2 SER A 2 2.889 -20.410 17.162 1.00 0.00 H new ATOM 0 HB3 SER A 2 4.019 -19.083 17.337 1.00 0.00 H new ATOM 0 HG SER A 2 1.854 -18.472 17.900 1.00 0.00 H new ATOM 19 N SER A 3 3.125 -17.852 13.611 1.00 0.00 N ATOM 20 CA SER A 3 3.298 -16.563 12.952 1.00 0.00 C ATOM 21 C SER A 3 2.041 -16.175 12.179 1.00 0.00 C ATOM 22 O SER A 3 1.693 -16.804 11.181 1.00 0.00 O ATOM 23 CB SER A 3 4.498 -16.608 12.004 1.00 0.00 C ATOM 24 OG SER A 3 5.680 -16.974 12.696 1.00 0.00 O ATOM 0 H SER A 3 2.447 -18.468 13.162 1.00 0.00 H new ATOM 0 HA SER A 3 3.478 -15.811 13.721 1.00 0.00 H new ATOM 0 HB2 SER A 3 4.306 -17.321 11.203 1.00 0.00 H new ATOM 0 HB3 SER A 3 4.633 -15.633 11.537 1.00 0.00 H new ATOM 0 HG SER A 3 5.696 -17.945 12.825 1.00 0.00 H new ATOM 30 N GLY A 4 1.362 -15.133 12.651 1.00 0.00 N ATOM 31 CA GLY A 4 0.151 -14.678 11.994 1.00 0.00 C ATOM 32 C GLY A 4 0.206 -13.208 11.629 1.00 0.00 C ATOM 33 O GLY A 4 0.982 -12.447 12.207 1.00 0.00 O ATOM 0 H GLY A 4 1.629 -14.597 13.476 1.00 0.00 H new ATOM 0 HA2 GLY A 4 -0.012 -15.267 11.092 1.00 0.00 H new ATOM 0 HA3 GLY A 4 -0.702 -14.855 12.649 1.00 0.00 H new ATOM 37 N SER A 5 -0.618 -12.807 10.667 1.00 0.00 N ATOM 38 CA SER A 5 -0.656 -11.418 10.222 1.00 0.00 C ATOM 39 C SER A 5 -1.610 -10.598 11.085 1.00 0.00 C ATOM 40 O SER A 5 -2.208 -11.112 12.030 1.00 0.00 O ATOM 41 CB SER A 5 -1.084 -11.342 8.755 1.00 0.00 C ATOM 42 OG SER A 5 -2.347 -11.953 8.560 1.00 0.00 O ATOM 0 H SER A 5 -1.269 -13.424 10.180 1.00 0.00 H new ATOM 0 HA SER A 5 0.346 -11.002 10.322 1.00 0.00 H new ATOM 0 HB2 SER A 5 -1.128 -10.300 8.439 1.00 0.00 H new ATOM 0 HB3 SER A 5 -0.339 -11.833 8.130 1.00 0.00 H new ATOM 0 HG SER A 5 -3.048 -11.268 8.578 1.00 0.00 H new ATOM 48 N SER A 6 -1.746 -9.318 10.752 1.00 0.00 N ATOM 49 CA SER A 6 -2.623 -8.423 11.498 1.00 0.00 C ATOM 50 C SER A 6 -4.064 -8.545 11.011 1.00 0.00 C ATOM 51 O SER A 6 -4.715 -7.546 10.709 1.00 0.00 O ATOM 52 CB SER A 6 -2.147 -6.976 11.361 1.00 0.00 C ATOM 53 OG SER A 6 -1.032 -6.724 12.198 1.00 0.00 O ATOM 0 H SER A 6 -1.260 -8.878 9.971 1.00 0.00 H new ATOM 0 HA SER A 6 -2.587 -8.711 12.549 1.00 0.00 H new ATOM 0 HB2 SER A 6 -1.880 -6.775 10.324 1.00 0.00 H new ATOM 0 HB3 SER A 6 -2.960 -6.297 11.618 1.00 0.00 H new ATOM 0 HG SER A 6 -0.746 -5.793 12.090 1.00 0.00 H new ATOM 59 N GLY A 7 -4.555 -9.779 10.938 1.00 0.00 N ATOM 60 CA GLY A 7 -5.915 -10.010 10.487 1.00 0.00 C ATOM 61 C GLY A 7 -5.980 -10.952 9.301 1.00 0.00 C ATOM 62 O GLY A 7 -5.119 -10.918 8.422 1.00 0.00 O ATOM 0 H GLY A 7 -4.035 -10.622 11.183 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -6.502 -10.423 11.308 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -6.372 -9.058 10.216 1.00 0.00 H new ATOM 66 N THR A 8 -7.005 -11.799 9.276 1.00 0.00 N ATOM 67 CA THR A 8 -7.178 -12.757 8.191 1.00 0.00 C ATOM 68 C THR A 8 -7.740 -12.081 6.946 1.00 0.00 C ATOM 69 O THR A 8 -7.198 -12.227 5.851 1.00 0.00 O ATOM 70 CB THR A 8 -8.114 -13.909 8.603 1.00 0.00 C ATOM 71 OG1 THR A 8 -9.375 -13.385 9.036 1.00 0.00 O ATOM 72 CG2 THR A 8 -7.494 -14.737 9.719 1.00 0.00 C ATOM 0 H THR A 8 -7.728 -11.841 9.995 1.00 0.00 H new ATOM 0 HA THR A 8 -6.192 -13.163 7.967 1.00 0.00 H new ATOM 0 HB THR A 8 -8.266 -14.552 7.736 1.00 0.00 H new ATOM 0 HG1 THR A 8 -9.965 -14.124 9.295 1.00 0.00 H new ATOM 0 HG21 THR A 8 -8.173 -15.544 9.993 1.00 0.00 H new ATOM 0 HG22 THR A 8 -6.549 -15.158 9.377 1.00 0.00 H new ATOM 0 HG23 THR A 8 -7.316 -14.102 10.587 1.00 0.00 H new ATOM 80 N GLY A 9 -8.830 -11.340 7.120 1.00 0.00 N ATOM 81 CA GLY A 9 -9.447 -10.653 6.001 1.00 0.00 C ATOM 82 C GLY A 9 -8.443 -9.875 5.174 1.00 0.00 C ATOM 83 O GLY A 9 -7.305 -9.674 5.597 1.00 0.00 O ATOM 0 H GLY A 9 -9.297 -11.203 8.017 1.00 0.00 H new ATOM 0 HA2 GLY A 9 -9.951 -11.381 5.365 1.00 0.00 H new ATOM 0 HA3 GLY A 9 -10.212 -9.972 6.374 1.00 0.00 H new ATOM 87 N GLU A 10 -8.864 -9.438 3.991 1.00 0.00 N ATOM 88 CA GLU A 10 -7.991 -8.680 3.102 1.00 0.00 C ATOM 89 C GLU A 10 -8.398 -7.210 3.064 1.00 0.00 C ATOM 90 O GLU A 10 -9.530 -6.859 3.397 1.00 0.00 O ATOM 91 CB GLU A 10 -8.030 -9.268 1.690 1.00 0.00 C ATOM 92 CG GLU A 10 -7.019 -8.644 0.743 1.00 0.00 C ATOM 93 CD GLU A 10 -6.945 -9.365 -0.589 1.00 0.00 C ATOM 94 OE1 GLU A 10 -6.220 -10.377 -0.677 1.00 0.00 O ATOM 95 OE2 GLU A 10 -7.613 -8.916 -1.544 1.00 0.00 O ATOM 0 H GLU A 10 -9.803 -9.596 3.626 1.00 0.00 H new ATOM 0 HA GLU A 10 -6.974 -8.748 3.488 1.00 0.00 H new ATOM 0 HB2 GLU A 10 -7.848 -10.341 1.747 1.00 0.00 H new ATOM 0 HB3 GLU A 10 -9.031 -9.136 1.278 1.00 0.00 H new ATOM 0 HG2 GLU A 10 -7.282 -7.600 0.573 1.00 0.00 H new ATOM 0 HG3 GLU A 10 -6.035 -8.652 1.211 1.00 0.00 H new ATOM 102 N ARG A 11 -7.465 -6.355 2.657 1.00 0.00 N ATOM 103 CA ARG A 11 -7.725 -4.923 2.577 1.00 0.00 C ATOM 104 C ARG A 11 -7.764 -4.457 1.124 1.00 0.00 C ATOM 105 O ARG A 11 -7.031 -4.954 0.268 1.00 0.00 O ATOM 106 CB ARG A 11 -6.655 -4.145 3.344 1.00 0.00 C ATOM 107 CG ARG A 11 -6.652 -4.424 4.838 1.00 0.00 C ATOM 108 CD ARG A 11 -7.817 -3.739 5.535 1.00 0.00 C ATOM 109 NE ARG A 11 -9.092 -4.385 5.235 1.00 0.00 N ATOM 110 CZ ARG A 11 -9.499 -5.511 5.810 1.00 0.00 C ATOM 111 NH1 ARG A 11 -8.735 -6.112 6.712 1.00 0.00 N ATOM 112 NH2 ARG A 11 -10.672 -6.038 5.484 1.00 0.00 N ATOM 0 H ARG A 11 -6.523 -6.629 2.378 1.00 0.00 H new ATOM 0 HA ARG A 11 -8.698 -4.731 3.028 1.00 0.00 H new ATOM 0 HB2 ARG A 11 -5.675 -4.392 2.935 1.00 0.00 H new ATOM 0 HB3 ARG A 11 -6.808 -3.078 3.183 1.00 0.00 H new ATOM 0 HG2 ARG A 11 -6.706 -5.499 5.009 1.00 0.00 H new ATOM 0 HG3 ARG A 11 -5.713 -4.079 5.272 1.00 0.00 H new ATOM 0 HD2 ARG A 11 -7.651 -3.748 6.612 1.00 0.00 H new ATOM 0 HD3 ARG A 11 -7.859 -2.694 5.228 1.00 0.00 H new ATOM 0 HE ARG A 11 -9.704 -3.947 4.546 1.00 0.00 H new ATOM 0 HH11 ARG A 11 -7.833 -5.710 6.966 1.00 0.00 H new ATOM 0 HH12 ARG A 11 -9.050 -6.977 7.152 1.00 0.00 H new ATOM 0 HH21 ARG A 11 -11.263 -5.578 4.791 1.00 0.00 H new ATOM 0 HH22 ARG A 11 -10.983 -6.903 5.926 1.00 0.00 H new ATOM 126 N PRO A 12 -8.638 -3.482 0.838 1.00 0.00 N ATOM 127 CA PRO A 12 -8.793 -2.928 -0.511 1.00 0.00 C ATOM 128 C PRO A 12 -7.584 -2.105 -0.942 1.00 0.00 C ATOM 129 O PRO A 12 -7.062 -2.282 -2.043 1.00 0.00 O ATOM 130 CB PRO A 12 -10.031 -2.036 -0.388 1.00 0.00 C ATOM 131 CG PRO A 12 -10.087 -1.662 1.053 1.00 0.00 C ATOM 132 CD PRO A 12 -9.543 -2.843 1.809 1.00 0.00 C ATOM 0 HA PRO A 12 -8.887 -3.710 -1.264 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -9.948 -1.154 -1.023 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -10.933 -2.566 -0.695 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -9.495 -0.768 1.247 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -11.109 -1.440 1.359 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -9.013 -2.534 2.710 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -10.338 -3.520 2.123 1.00 0.00 H new ATOM 140 N TYR A 13 -7.144 -1.206 -0.069 1.00 0.00 N ATOM 141 CA TYR A 13 -5.997 -0.355 -0.360 1.00 0.00 C ATOM 142 C TYR A 13 -4.693 -1.049 0.019 1.00 0.00 C ATOM 143 O TYR A 13 -4.522 -1.497 1.153 1.00 0.00 O ATOM 144 CB TYR A 13 -6.118 0.973 0.389 1.00 0.00 C ATOM 145 CG TYR A 13 -7.502 1.578 0.330 1.00 0.00 C ATOM 146 CD1 TYR A 13 -7.873 2.412 -0.718 1.00 0.00 C ATOM 147 CD2 TYR A 13 -8.439 1.317 1.322 1.00 0.00 C ATOM 148 CE1 TYR A 13 -9.136 2.968 -0.775 1.00 0.00 C ATOM 149 CE2 TYR A 13 -9.705 1.867 1.272 1.00 0.00 C ATOM 150 CZ TYR A 13 -10.049 2.692 0.221 1.00 0.00 C ATOM 151 OH TYR A 13 -11.309 3.243 0.168 1.00 0.00 O ATOM 0 H TYR A 13 -7.565 -1.048 0.847 1.00 0.00 H new ATOM 0 HA TYR A 13 -5.984 -0.160 -1.432 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -5.842 0.818 1.432 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -5.403 1.682 -0.028 1.00 0.00 H new ATOM 0 HD1 TYR A 13 -7.162 2.629 -1.501 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -8.173 0.673 2.147 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -9.407 3.616 -1.596 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -10.422 1.652 2.051 1.00 0.00 H new ATOM 0 HH TYR A 13 -11.828 2.947 0.945 1.00 0.00 H new ATOM 161 N ILE A 14 -3.775 -1.133 -0.939 1.00 0.00 N ATOM 162 CA ILE A 14 -2.485 -1.770 -0.706 1.00 0.00 C ATOM 163 C ILE A 14 -1.347 -0.932 -1.277 1.00 0.00 C ATOM 164 O ILE A 14 -1.542 -0.151 -2.208 1.00 0.00 O ATOM 165 CB ILE A 14 -2.432 -3.178 -1.328 1.00 0.00 C ATOM 166 CG1 ILE A 14 -3.805 -3.849 -1.242 1.00 0.00 C ATOM 167 CG2 ILE A 14 -1.378 -4.026 -0.632 1.00 0.00 C ATOM 168 CD1 ILE A 14 -4.332 -3.967 0.171 1.00 0.00 C ATOM 0 H ILE A 14 -3.901 -0.768 -1.883 1.00 0.00 H new ATOM 0 HA ILE A 14 -2.365 -1.854 0.374 1.00 0.00 H new ATOM 0 HB ILE A 14 -2.159 -3.085 -2.379 1.00 0.00 H new ATOM 0 HG12 ILE A 14 -4.517 -3.280 -1.840 1.00 0.00 H new ATOM 0 HG13 ILE A 14 -3.742 -4.844 -1.682 1.00 0.00 H new ATOM 0 HG21 ILE A 14 -1.353 -5.018 -1.083 1.00 0.00 H new ATOM 0 HG22 ILE A 14 -0.402 -3.554 -0.740 1.00 0.00 H new ATOM 0 HG23 ILE A 14 -1.623 -4.115 0.426 1.00 0.00 H new ATOM 0 HD11 ILE A 14 -5.308 -4.452 0.156 1.00 0.00 H new ATOM 0 HD12 ILE A 14 -3.641 -4.561 0.769 1.00 0.00 H new ATOM 0 HD13 ILE A 14 -4.427 -2.973 0.608 1.00 0.00 H new ATOM 180 N CYS A 15 -0.155 -1.100 -0.713 1.00 0.00 N ATOM 181 CA CYS A 15 1.017 -0.360 -1.165 1.00 0.00 C ATOM 182 C CYS A 15 1.790 -1.154 -2.214 1.00 0.00 C ATOM 183 O CYS A 15 2.301 -2.240 -1.936 1.00 0.00 O ATOM 184 CB CYS A 15 1.929 -0.035 0.019 1.00 0.00 C ATOM 185 SG CYS A 15 3.414 0.922 -0.427 1.00 0.00 S ATOM 0 H CYS A 15 0.024 -1.743 0.058 1.00 0.00 H new ATOM 0 HA CYS A 15 0.676 0.571 -1.618 1.00 0.00 H new ATOM 0 HB2 CYS A 15 1.359 0.524 0.760 1.00 0.00 H new ATOM 0 HB3 CYS A 15 2.239 -0.967 0.492 1.00 0.00 H new ATOM 190 N THR A 16 1.872 -0.606 -3.422 1.00 0.00 N ATOM 191 CA THR A 16 2.582 -1.262 -4.513 1.00 0.00 C ATOM 192 C THR A 16 4.064 -0.907 -4.497 1.00 0.00 C ATOM 193 O THR A 16 4.693 -0.777 -5.547 1.00 0.00 O ATOM 194 CB THR A 16 1.988 -0.877 -5.881 1.00 0.00 C ATOM 195 OG1 THR A 16 1.922 0.548 -6.003 1.00 0.00 O ATOM 196 CG2 THR A 16 0.599 -1.471 -6.055 1.00 0.00 C ATOM 0 H THR A 16 1.455 0.291 -3.670 1.00 0.00 H new ATOM 0 HA THR A 16 2.467 -2.336 -4.364 1.00 0.00 H new ATOM 0 HB THR A 16 2.637 -1.278 -6.660 1.00 0.00 H new ATOM 0 HG1 THR A 16 1.545 0.784 -6.876 1.00 0.00 H new ATOM 0 HG21 THR A 16 0.200 -1.185 -7.028 1.00 0.00 H new ATOM 0 HG22 THR A 16 0.657 -2.558 -5.992 1.00 0.00 H new ATOM 0 HG23 THR A 16 -0.058 -1.097 -5.270 1.00 0.00 H new ATOM 204 N VAL A 17 4.618 -0.753 -3.298 1.00 0.00 N ATOM 205 CA VAL A 17 6.028 -0.415 -3.146 1.00 0.00 C ATOM 206 C VAL A 17 6.727 -1.387 -2.202 1.00 0.00 C ATOM 207 O VAL A 17 7.810 -1.891 -2.503 1.00 0.00 O ATOM 208 CB VAL A 17 6.207 1.019 -2.612 1.00 0.00 C ATOM 209 CG1 VAL A 17 7.682 1.334 -2.410 1.00 0.00 C ATOM 210 CG2 VAL A 17 5.565 2.023 -3.558 1.00 0.00 C ATOM 0 H VAL A 17 4.112 -0.857 -2.419 1.00 0.00 H new ATOM 0 HA VAL A 17 6.479 -0.486 -4.136 1.00 0.00 H new ATOM 0 HB VAL A 17 5.708 1.093 -1.646 1.00 0.00 H new ATOM 0 HG11 VAL A 17 7.788 2.351 -2.033 1.00 0.00 H new ATOM 0 HG12 VAL A 17 8.109 0.634 -1.692 1.00 0.00 H new ATOM 0 HG13 VAL A 17 8.207 1.243 -3.361 1.00 0.00 H new ATOM 0 HG21 VAL A 17 5.701 3.031 -3.166 1.00 0.00 H new ATOM 0 HG22 VAL A 17 6.034 1.949 -4.539 1.00 0.00 H new ATOM 0 HG23 VAL A 17 4.500 1.809 -3.648 1.00 0.00 H new ATOM 220 N CYS A 18 6.101 -1.648 -1.060 1.00 0.00 N ATOM 221 CA CYS A 18 6.662 -2.560 -0.071 1.00 0.00 C ATOM 222 C CYS A 18 5.783 -3.797 0.089 1.00 0.00 C ATOM 223 O CYS A 18 6.279 -4.900 0.313 1.00 0.00 O ATOM 224 CB CYS A 18 6.816 -1.852 1.277 1.00 0.00 C ATOM 225 SG CYS A 18 5.236 -1.439 2.085 1.00 0.00 S ATOM 0 H CYS A 18 5.204 -1.240 -0.796 1.00 0.00 H new ATOM 0 HA CYS A 18 7.644 -2.877 -0.422 1.00 0.00 H new ATOM 0 HB2 CYS A 18 7.398 -2.487 1.945 1.00 0.00 H new ATOM 0 HB3 CYS A 18 7.387 -0.935 1.131 1.00 0.00 H new ATOM 230 N GLY A 19 4.472 -3.604 -0.028 1.00 0.00 N ATOM 231 CA GLY A 19 3.544 -4.711 0.106 1.00 0.00 C ATOM 232 C GLY A 19 2.795 -4.684 1.423 1.00 0.00 C ATOM 233 O GLY A 19 2.804 -5.661 2.172 1.00 0.00 O ATOM 0 H GLY A 19 4.037 -2.700 -0.213 1.00 0.00 H new ATOM 0 HA2 GLY A 19 2.829 -4.683 -0.716 1.00 0.00 H new ATOM 0 HA3 GLY A 19 4.090 -5.651 0.021 1.00 0.00 H new ATOM 237 N LYS A 20 2.146 -3.560 1.710 1.00 0.00 N ATOM 238 CA LYS A 20 1.388 -3.408 2.946 1.00 0.00 C ATOM 239 C LYS A 20 -0.073 -3.082 2.652 1.00 0.00 C ATOM 240 O LYS A 20 -0.392 -2.502 1.616 1.00 0.00 O ATOM 241 CB LYS A 20 2.003 -2.307 3.813 1.00 0.00 C ATOM 242 CG LYS A 20 1.304 -2.122 5.148 1.00 0.00 C ATOM 243 CD LYS A 20 2.130 -1.270 6.097 1.00 0.00 C ATOM 244 CE LYS A 20 3.098 -2.119 6.908 1.00 0.00 C ATOM 245 NZ LYS A 20 2.431 -2.754 8.079 1.00 0.00 N ATOM 0 H LYS A 20 2.130 -2.741 1.103 1.00 0.00 H new ATOM 0 HA LYS A 20 1.429 -4.354 3.487 1.00 0.00 H new ATOM 0 HB2 LYS A 20 3.053 -2.541 3.991 1.00 0.00 H new ATOM 0 HB3 LYS A 20 1.975 -1.366 3.264 1.00 0.00 H new ATOM 0 HG2 LYS A 20 0.333 -1.654 4.989 1.00 0.00 H new ATOM 0 HG3 LYS A 20 1.118 -3.096 5.600 1.00 0.00 H new ATOM 0 HD2 LYS A 20 2.686 -0.525 5.528 1.00 0.00 H new ATOM 0 HD3 LYS A 20 1.467 -0.727 6.771 1.00 0.00 H new ATOM 0 HE2 LYS A 20 3.525 -2.892 6.270 1.00 0.00 H new ATOM 0 HE3 LYS A 20 3.925 -1.498 7.253 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 3.123 -3.324 8.606 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 2.045 -2.015 8.701 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 1.658 -3.367 7.748 1.00 0.00 H new ATOM 259 N ALA A 21 -0.955 -3.459 3.572 1.00 0.00 N ATOM 260 CA ALA A 21 -2.381 -3.204 3.413 1.00 0.00 C ATOM 261 C ALA A 21 -2.860 -2.136 4.392 1.00 0.00 C ATOM 262 O ALA A 21 -2.158 -1.791 5.342 1.00 0.00 O ATOM 263 CB ALA A 21 -3.172 -4.489 3.603 1.00 0.00 C ATOM 0 H ALA A 21 -0.707 -3.942 4.435 1.00 0.00 H new ATOM 0 HA ALA A 21 -2.548 -2.834 2.401 1.00 0.00 H new ATOM 0 HB1 ALA A 21 -4.235 -4.283 3.481 1.00 0.00 H new ATOM 0 HB2 ALA A 21 -2.857 -5.223 2.861 1.00 0.00 H new ATOM 0 HB3 ALA A 21 -2.991 -4.883 4.603 1.00 0.00 H new ATOM 269 N PHE A 22 -4.059 -1.617 4.153 1.00 0.00 N ATOM 270 CA PHE A 22 -4.632 -0.587 5.012 1.00 0.00 C ATOM 271 C PHE A 22 -6.146 -0.512 4.837 1.00 0.00 C ATOM 272 O PHE A 22 -6.672 -0.781 3.756 1.00 0.00 O ATOM 273 CB PHE A 22 -4.003 0.773 4.703 1.00 0.00 C ATOM 274 CG PHE A 22 -2.545 0.852 5.053 1.00 0.00 C ATOM 275 CD1 PHE A 22 -1.576 0.500 4.127 1.00 0.00 C ATOM 276 CD2 PHE A 22 -2.142 1.280 6.308 1.00 0.00 C ATOM 277 CE1 PHE A 22 -0.233 0.571 4.447 1.00 0.00 C ATOM 278 CE2 PHE A 22 -0.801 1.355 6.634 1.00 0.00 C ATOM 279 CZ PHE A 22 0.155 1.000 5.702 1.00 0.00 C ATOM 0 H PHE A 22 -4.653 -1.893 3.371 1.00 0.00 H new ATOM 0 HA PHE A 22 -4.417 -0.852 6.047 1.00 0.00 H new ATOM 0 HB2 PHE A 22 -4.126 0.989 3.642 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -4.542 1.546 5.250 1.00 0.00 H new ATOM 0 HD1 PHE A 22 -1.873 0.166 3.144 1.00 0.00 H new ATOM 0 HD2 PHE A 22 -2.885 1.558 7.040 1.00 0.00 H new ATOM 0 HE1 PHE A 22 0.512 0.291 3.717 1.00 0.00 H new ATOM 0 HE2 PHE A 22 -0.501 1.691 7.616 1.00 0.00 H new ATOM 0 HZ PHE A 22 1.204 1.058 5.954 1.00 0.00 H new ATOM 289 N THR A 23 -6.842 -0.145 5.908 1.00 0.00 N ATOM 290 CA THR A 23 -8.295 -0.036 5.874 1.00 0.00 C ATOM 291 C THR A 23 -8.734 1.237 5.160 1.00 0.00 C ATOM 292 O THR A 23 -9.380 1.181 4.113 1.00 0.00 O ATOM 293 CB THR A 23 -8.892 -0.046 7.294 1.00 0.00 C ATOM 294 OG1 THR A 23 -8.487 1.129 8.005 1.00 0.00 O ATOM 295 CG2 THR A 23 -8.449 -1.285 8.058 1.00 0.00 C ATOM 0 H THR A 23 -6.423 0.082 6.810 1.00 0.00 H new ATOM 0 HA THR A 23 -8.664 -0.903 5.326 1.00 0.00 H new ATOM 0 HB THR A 23 -9.978 -0.060 7.207 1.00 0.00 H new ATOM 0 HG1 THR A 23 -8.872 1.115 8.906 1.00 0.00 H new ATOM 0 HG21 THR A 23 -8.883 -1.270 9.058 1.00 0.00 H new ATOM 0 HG22 THR A 23 -8.785 -2.177 7.530 1.00 0.00 H new ATOM 0 HG23 THR A 23 -7.362 -1.296 8.134 1.00 0.00 H new ATOM 303 N ASP A 24 -8.381 2.383 5.732 1.00 0.00 N ATOM 304 CA ASP A 24 -8.737 3.671 5.148 1.00 0.00 C ATOM 305 C ASP A 24 -7.620 4.186 4.246 1.00 0.00 C ATOM 306 O ASP A 24 -6.458 4.238 4.649 1.00 0.00 O ATOM 307 CB ASP A 24 -9.032 4.690 6.249 1.00 0.00 C ATOM 308 CG ASP A 24 -8.249 4.414 7.518 1.00 0.00 C ATOM 309 OD1 ASP A 24 -7.175 3.783 7.427 1.00 0.00 O ATOM 310 OD2 ASP A 24 -8.710 4.830 8.601 1.00 0.00 O ATOM 0 H ASP A 24 -7.849 2.446 6.600 1.00 0.00 H new ATOM 0 HA ASP A 24 -9.633 3.533 4.543 1.00 0.00 H new ATOM 0 HB2 ASP A 24 -8.793 5.690 5.888 1.00 0.00 H new ATOM 0 HB3 ASP A 24 -10.098 4.679 6.474 1.00 0.00 H new ATOM 315 N ARG A 25 -7.980 4.566 3.024 1.00 0.00 N ATOM 316 CA ARG A 25 -7.008 5.075 2.065 1.00 0.00 C ATOM 317 C ARG A 25 -6.105 6.123 2.710 1.00 0.00 C ATOM 318 O ARG A 25 -4.912 6.195 2.415 1.00 0.00 O ATOM 319 CB ARG A 25 -7.722 5.679 0.854 1.00 0.00 C ATOM 320 CG ARG A 25 -6.787 6.377 -0.119 1.00 0.00 C ATOM 321 CD ARG A 25 -5.708 5.435 -0.629 1.00 0.00 C ATOM 322 NE ARG A 25 -5.070 5.938 -1.842 1.00 0.00 N ATOM 323 CZ ARG A 25 -5.686 6.020 -3.016 1.00 0.00 C ATOM 324 NH1 ARG A 25 -6.949 5.634 -3.135 1.00 0.00 N ATOM 325 NH2 ARG A 25 -5.038 6.489 -4.075 1.00 0.00 N ATOM 0 H ARG A 25 -8.938 4.531 2.675 1.00 0.00 H new ATOM 0 HA ARG A 25 -6.390 4.240 1.735 1.00 0.00 H new ATOM 0 HB2 ARG A 25 -8.257 4.889 0.327 1.00 0.00 H new ATOM 0 HB3 ARG A 25 -8.469 6.392 1.202 1.00 0.00 H new ATOM 0 HG2 ARG A 25 -7.360 6.765 -0.961 1.00 0.00 H new ATOM 0 HG3 ARG A 25 -6.322 7.232 0.372 1.00 0.00 H new ATOM 0 HD2 ARG A 25 -4.954 5.295 0.145 1.00 0.00 H new ATOM 0 HD3 ARG A 25 -6.146 4.457 -0.829 1.00 0.00 H new ATOM 0 HE ARG A 25 -4.098 6.243 -1.785 1.00 0.00 H new ATOM 0 HH11 ARG A 25 -7.451 5.273 -2.324 1.00 0.00 H new ATOM 0 HH12 ARG A 25 -7.419 5.698 -4.038 1.00 0.00 H new ATOM 0 HH21 ARG A 25 -4.066 6.787 -3.988 1.00 0.00 H new ATOM 0 HH22 ARG A 25 -5.512 6.552 -4.976 1.00 0.00 H new ATOM 339 N SER A 26 -6.683 6.933 3.591 1.00 0.00 N ATOM 340 CA SER A 26 -5.931 7.979 4.275 1.00 0.00 C ATOM 341 C SER A 26 -4.712 7.397 4.984 1.00 0.00 C ATOM 342 O SER A 26 -3.607 7.929 4.879 1.00 0.00 O ATOM 343 CB SER A 26 -6.825 8.702 5.284 1.00 0.00 C ATOM 344 OG SER A 26 -7.635 9.673 4.644 1.00 0.00 O ATOM 0 H SER A 26 -7.669 6.885 3.848 1.00 0.00 H new ATOM 0 HA SER A 26 -5.588 8.694 3.527 1.00 0.00 H new ATOM 0 HB2 SER A 26 -7.457 7.978 5.798 1.00 0.00 H new ATOM 0 HB3 SER A 26 -6.208 9.182 6.043 1.00 0.00 H new ATOM 0 HG SER A 26 -8.198 10.120 5.310 1.00 0.00 H new ATOM 350 N ASN A 27 -4.922 6.301 5.706 1.00 0.00 N ATOM 351 CA ASN A 27 -3.841 5.647 6.433 1.00 0.00 C ATOM 352 C ASN A 27 -2.781 5.116 5.472 1.00 0.00 C ATOM 353 O ASN A 27 -1.642 4.860 5.865 1.00 0.00 O ATOM 354 CB ASN A 27 -4.392 4.501 7.285 1.00 0.00 C ATOM 355 CG ASN A 27 -5.081 4.996 8.542 1.00 0.00 C ATOM 356 OD1 ASN A 27 -6.127 5.795 8.368 1.00 0.00 O flip ATOM 357 ND2 ASN A 27 -4.678 4.662 9.657 1.00 0.00 N flip ATOM 0 H ASN A 27 -5.831 5.848 5.803 1.00 0.00 H new ATOM 0 HA ASN A 27 -3.377 6.386 7.085 1.00 0.00 H new ATOM 0 HB2 ASN A 27 -5.097 3.918 6.693 1.00 0.00 H new ATOM 0 HB3 ASN A 27 -3.577 3.832 7.560 1.00 0.00 H new ATOM 0 HD21 ASN A 27 -3.870 4.046 9.744 1.00 0.00 H new ATOM 0 HD22 ASN A 27 -5.153 5.002 10.494 1.00 0.00 H new ATOM 364 N LEU A 28 -3.164 4.953 4.210 1.00 0.00 N ATOM 365 CA LEU A 28 -2.247 4.454 3.191 1.00 0.00 C ATOM 366 C LEU A 28 -1.380 5.581 2.639 1.00 0.00 C ATOM 367 O LEU A 28 -0.187 5.398 2.398 1.00 0.00 O ATOM 368 CB LEU A 28 -3.028 3.792 2.054 1.00 0.00 C ATOM 369 CG LEU A 28 -2.192 3.226 0.906 1.00 0.00 C ATOM 370 CD1 LEU A 28 -1.327 2.074 1.393 1.00 0.00 C ATOM 371 CD2 LEU A 28 -3.091 2.775 -0.236 1.00 0.00 C ATOM 0 H LEU A 28 -4.103 5.159 3.868 1.00 0.00 H new ATOM 0 HA LEU A 28 -1.595 3.714 3.655 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -3.627 2.984 2.474 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -3.724 4.524 1.644 1.00 0.00 H new ATOM 0 HG LEU A 28 -1.536 4.014 0.536 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -0.739 1.684 0.562 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -0.657 2.428 2.177 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -1.964 1.283 1.790 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -2.479 2.375 -1.044 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -3.772 2.002 0.120 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -3.667 3.625 -0.603 1.00 0.00 H new ATOM 383 N ILE A 29 -1.988 6.746 2.444 1.00 0.00 N ATOM 384 CA ILE A 29 -1.271 7.904 1.924 1.00 0.00 C ATOM 385 C ILE A 29 -0.196 8.369 2.901 1.00 0.00 C ATOM 386 O ILE A 29 0.830 8.916 2.498 1.00 0.00 O ATOM 387 CB ILE A 29 -2.227 9.075 1.633 1.00 0.00 C ATOM 388 CG1 ILE A 29 -3.344 8.628 0.687 1.00 0.00 C ATOM 389 CG2 ILE A 29 -1.462 10.249 1.041 1.00 0.00 C ATOM 390 CD1 ILE A 29 -4.537 9.557 0.679 1.00 0.00 C ATOM 0 H ILE A 29 -2.975 6.913 2.638 1.00 0.00 H new ATOM 0 HA ILE A 29 -0.800 7.591 0.992 1.00 0.00 H new ATOM 0 HB ILE A 29 -2.679 9.397 2.571 1.00 0.00 H new ATOM 0 HG12 ILE A 29 -2.945 8.554 -0.324 1.00 0.00 H new ATOM 0 HG13 ILE A 29 -3.673 7.629 0.973 1.00 0.00 H new ATOM 0 HG21 ILE A 29 -2.152 11.069 0.841 1.00 0.00 H new ATOM 0 HG22 ILE A 29 -0.700 10.580 1.747 1.00 0.00 H new ATOM 0 HG23 ILE A 29 -0.985 9.941 0.111 1.00 0.00 H new ATOM 0 HD11 ILE A 29 -5.289 9.178 -0.013 1.00 0.00 H new ATOM 0 HD12 ILE A 29 -4.962 9.612 1.681 1.00 0.00 H new ATOM 0 HD13 ILE A 29 -4.222 10.551 0.363 1.00 0.00 H new ATOM 402 N LYS A 30 -0.439 8.147 4.188 1.00 0.00 N ATOM 403 CA LYS A 30 0.508 8.541 5.225 1.00 0.00 C ATOM 404 C LYS A 30 1.693 7.582 5.271 1.00 0.00 C ATOM 405 O LYS A 30 2.809 7.975 5.614 1.00 0.00 O ATOM 406 CB LYS A 30 -0.185 8.579 6.589 1.00 0.00 C ATOM 407 CG LYS A 30 -0.720 7.230 7.037 1.00 0.00 C ATOM 408 CD LYS A 30 -1.110 7.244 8.506 1.00 0.00 C ATOM 409 CE LYS A 30 -1.950 8.466 8.847 1.00 0.00 C ATOM 410 NZ LYS A 30 -3.294 8.410 8.209 1.00 0.00 N ATOM 0 H LYS A 30 -1.284 7.696 4.538 1.00 0.00 H new ATOM 0 HA LYS A 30 0.879 9.538 4.985 1.00 0.00 H new ATOM 0 HB2 LYS A 30 0.519 8.947 7.335 1.00 0.00 H new ATOM 0 HB3 LYS A 30 -1.008 9.292 6.549 1.00 0.00 H new ATOM 0 HG2 LYS A 30 -1.586 6.962 6.432 1.00 0.00 H new ATOM 0 HG3 LYS A 30 0.036 6.463 6.868 1.00 0.00 H new ATOM 0 HD2 LYS A 30 -1.669 6.339 8.744 1.00 0.00 H new ATOM 0 HD3 LYS A 30 -0.211 7.235 9.123 1.00 0.00 H new ATOM 0 HE2 LYS A 30 -2.064 8.538 9.929 1.00 0.00 H new ATOM 0 HE3 LYS A 30 -1.430 9.367 8.521 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 -3.817 9.283 8.424 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 -3.186 8.315 7.179 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 -3.820 7.592 8.578 1.00 0.00 H new ATOM 424 N HIS A 31 1.445 6.324 4.922 1.00 0.00 N ATOM 425 CA HIS A 31 2.493 5.309 4.922 1.00 0.00 C ATOM 426 C HIS A 31 3.382 5.447 3.690 1.00 0.00 C ATOM 427 O HIS A 31 4.604 5.329 3.780 1.00 0.00 O ATOM 428 CB HIS A 31 1.878 3.910 4.967 1.00 0.00 C ATOM 429 CG HIS A 31 2.781 2.842 4.433 1.00 0.00 C ATOM 430 ND1 HIS A 31 3.710 2.182 5.210 1.00 0.00 N ATOM 431 CD2 HIS A 31 2.893 2.317 3.190 1.00 0.00 C ATOM 432 CE1 HIS A 31 4.355 1.300 4.469 1.00 0.00 C ATOM 433 NE2 HIS A 31 3.877 1.361 3.239 1.00 0.00 N ATOM 0 H HIS A 31 0.528 5.983 4.635 1.00 0.00 H new ATOM 0 HA HIS A 31 3.107 5.456 5.810 1.00 0.00 H new ATOM 0 HB2 HIS A 31 1.615 3.671 5.997 1.00 0.00 H new ATOM 0 HB3 HIS A 31 0.951 3.911 4.394 1.00 0.00 H new ATOM 0 HD1 HIS A 31 3.873 2.349 6.203 1.00 0.00 H new ATOM 0 HD2 HIS A 31 2.316 2.598 2.322 1.00 0.00 H new ATOM 0 HE1 HIS A 31 5.140 0.641 4.810 1.00 0.00 H new ATOM 441 N GLN A 32 2.761 5.698 2.542 1.00 0.00 N ATOM 442 CA GLN A 32 3.497 5.850 1.293 1.00 0.00 C ATOM 443 C GLN A 32 4.585 6.910 1.428 1.00 0.00 C ATOM 444 O GLN A 32 5.523 6.957 0.632 1.00 0.00 O ATOM 445 CB GLN A 32 2.543 6.223 0.157 1.00 0.00 C ATOM 446 CG GLN A 32 1.545 5.127 -0.184 1.00 0.00 C ATOM 447 CD GLN A 32 2.084 4.144 -1.205 1.00 0.00 C ATOM 448 OE1 GLN A 32 3.290 4.077 -1.442 1.00 0.00 O ATOM 449 NE2 GLN A 32 1.190 3.376 -1.816 1.00 0.00 N ATOM 0 H GLN A 32 1.750 5.800 2.451 1.00 0.00 H new ATOM 0 HA GLN A 32 3.971 4.896 1.061 1.00 0.00 H new ATOM 0 HB2 GLN A 32 1.998 7.126 0.433 1.00 0.00 H new ATOM 0 HB3 GLN A 32 3.126 6.462 -0.732 1.00 0.00 H new ATOM 0 HG2 GLN A 32 1.276 4.590 0.726 1.00 0.00 H new ATOM 0 HG3 GLN A 32 0.631 5.580 -0.568 1.00 0.00 H new ATOM 0 HE21 GLN A 32 0.200 3.466 -1.588 1.00 0.00 H new ATOM 0 HE22 GLN A 32 1.493 2.696 -2.513 1.00 0.00 H new ATOM 458 N LYS A 33 4.453 7.760 2.440 1.00 0.00 N ATOM 459 CA LYS A 33 5.424 8.821 2.681 1.00 0.00 C ATOM 460 C LYS A 33 6.790 8.238 3.029 1.00 0.00 C ATOM 461 O LYS A 33 7.824 8.843 2.745 1.00 0.00 O ATOM 462 CB LYS A 33 4.944 9.734 3.812 1.00 0.00 C ATOM 463 CG LYS A 33 4.031 10.853 3.343 1.00 0.00 C ATOM 464 CD LYS A 33 3.212 11.422 4.490 1.00 0.00 C ATOM 465 CE LYS A 33 2.041 12.249 3.983 1.00 0.00 C ATOM 466 NZ LYS A 33 2.489 13.535 3.381 1.00 0.00 N ATOM 0 H LYS A 33 3.682 7.735 3.108 1.00 0.00 H new ATOM 0 HA LYS A 33 5.520 9.406 1.767 1.00 0.00 H new ATOM 0 HB2 LYS A 33 4.418 9.134 4.554 1.00 0.00 H new ATOM 0 HB3 LYS A 33 5.811 10.168 4.310 1.00 0.00 H new ATOM 0 HG2 LYS A 33 4.628 11.646 2.892 1.00 0.00 H new ATOM 0 HG3 LYS A 33 3.362 10.478 2.568 1.00 0.00 H new ATOM 0 HD2 LYS A 33 2.841 10.608 5.112 1.00 0.00 H new ATOM 0 HD3 LYS A 33 3.849 12.041 5.121 1.00 0.00 H new ATOM 0 HE2 LYS A 33 1.485 11.675 3.241 1.00 0.00 H new ATOM 0 HE3 LYS A 33 1.357 12.453 4.807 1.00 0.00 H new ATOM 0 HZ1 LYS A 33 1.661 14.069 3.048 1.00 0.00 H new ATOM 0 HZ2 LYS A 33 2.997 14.094 4.095 1.00 0.00 H new ATOM 0 HZ3 LYS A 33 3.122 13.341 2.579 1.00 0.00 H new ATOM 480 N ILE A 34 6.787 7.060 3.644 1.00 0.00 N ATOM 481 CA ILE A 34 8.026 6.395 4.028 1.00 0.00 C ATOM 482 C ILE A 34 8.871 6.059 2.805 1.00 0.00 C ATOM 483 O ILE A 34 10.085 5.878 2.906 1.00 0.00 O ATOM 484 CB ILE A 34 7.750 5.103 4.819 1.00 0.00 C ATOM 485 CG1 ILE A 34 7.370 3.968 3.866 1.00 0.00 C ATOM 486 CG2 ILE A 34 6.648 5.333 5.843 1.00 0.00 C ATOM 487 CD1 ILE A 34 7.085 2.659 4.569 1.00 0.00 C ATOM 0 H ILE A 34 5.940 6.546 3.887 1.00 0.00 H new ATOM 0 HA ILE A 34 8.573 7.090 4.664 1.00 0.00 H new ATOM 0 HB ILE A 34 8.658 4.819 5.350 1.00 0.00 H new ATOM 0 HG12 ILE A 34 6.490 4.263 3.295 1.00 0.00 H new ATOM 0 HG13 ILE A 34 8.179 3.819 3.151 1.00 0.00 H new ATOM 0 HG21 ILE A 34 6.465 4.410 6.394 1.00 0.00 H new ATOM 0 HG22 ILE A 34 6.954 6.115 6.537 1.00 0.00 H new ATOM 0 HG23 ILE A 34 5.735 5.638 5.332 1.00 0.00 H new ATOM 0 HD11 ILE A 34 6.822 1.900 3.832 1.00 0.00 H new ATOM 0 HD12 ILE A 34 7.971 2.340 5.118 1.00 0.00 H new ATOM 0 HD13 ILE A 34 6.256 2.792 5.264 1.00 0.00 H new ATOM 499 N HIS A 35 8.222 5.978 1.648 1.00 0.00 N ATOM 500 CA HIS A 35 8.914 5.666 0.403 1.00 0.00 C ATOM 501 C HIS A 35 9.288 6.941 -0.346 1.00 0.00 C ATOM 502 O HIS A 35 10.090 6.914 -1.280 1.00 0.00 O ATOM 503 CB HIS A 35 8.039 4.778 -0.484 1.00 0.00 C ATOM 504 CG HIS A 35 7.479 3.586 0.229 1.00 0.00 C ATOM 505 ND1 HIS A 35 8.266 2.669 0.893 1.00 0.00 N ATOM 506 CD2 HIS A 35 6.202 3.165 0.382 1.00 0.00 C ATOM 507 CE1 HIS A 35 7.497 1.733 1.422 1.00 0.00 C ATOM 508 NE2 HIS A 35 6.240 2.012 1.126 1.00 0.00 N ATOM 0 H HIS A 35 7.218 6.124 1.547 1.00 0.00 H new ATOM 0 HA HIS A 35 9.830 5.129 0.651 1.00 0.00 H new ATOM 0 HB2 HIS A 35 7.217 5.373 -0.881 1.00 0.00 H new ATOM 0 HB3 HIS A 35 8.627 4.438 -1.336 1.00 0.00 H new ATOM 0 HD1 HIS A 35 9.283 2.707 0.965 1.00 0.00 H new ATOM 0 HD2 HIS A 35 5.318 3.646 -0.009 1.00 0.00 H new ATOM 0 HE1 HIS A 35 7.838 0.885 1.998 1.00 0.00 H new ATOM 516 N THR A 36 8.701 8.060 0.070 1.00 0.00 N ATOM 517 CA THR A 36 8.971 9.345 -0.562 1.00 0.00 C ATOM 518 C THR A 36 10.120 10.068 0.132 1.00 0.00 C ATOM 519 O THR A 36 10.070 11.281 0.336 1.00 0.00 O ATOM 520 CB THR A 36 7.725 10.251 -0.547 1.00 0.00 C ATOM 521 OG1 THR A 36 7.426 10.651 0.795 1.00 0.00 O ATOM 522 CG2 THR A 36 6.526 9.531 -1.146 1.00 0.00 C ATOM 0 H THR A 36 8.036 8.101 0.842 1.00 0.00 H new ATOM 0 HA THR A 36 9.248 9.137 -1.596 1.00 0.00 H new ATOM 0 HB THR A 36 7.937 11.134 -1.150 1.00 0.00 H new ATOM 0 HG1 THR A 36 7.700 9.944 1.416 1.00 0.00 H new ATOM 0 HG21 THR A 36 5.658 10.190 -1.125 1.00 0.00 H new ATOM 0 HG22 THR A 36 6.746 9.254 -2.177 1.00 0.00 H new ATOM 0 HG23 THR A 36 6.314 8.633 -0.566 1.00 0.00 H new ATOM 530 N GLY A 37 11.155 9.316 0.492 1.00 0.00 N ATOM 531 CA GLY A 37 12.302 9.904 1.159 1.00 0.00 C ATOM 532 C GLY A 37 13.600 9.640 0.421 1.00 0.00 C ATOM 533 O GLY A 37 13.948 10.362 -0.513 1.00 0.00 O ATOM 0 H GLY A 37 11.220 8.310 0.334 1.00 0.00 H new ATOM 0 HA2 GLY A 37 12.153 10.980 1.252 1.00 0.00 H new ATOM 0 HA3 GLY A 37 12.375 9.504 2.170 1.00 0.00 H new ATOM 537 N GLU A 38 14.318 8.603 0.842 1.00 0.00 N ATOM 538 CA GLU A 38 15.586 8.249 0.216 1.00 0.00 C ATOM 539 C GLU A 38 15.358 7.618 -1.155 1.00 0.00 C ATOM 540 O GLU A 38 14.433 6.827 -1.341 1.00 0.00 O ATOM 541 CB GLU A 38 16.369 7.284 1.109 1.00 0.00 C ATOM 542 CG GLU A 38 15.839 5.861 1.080 1.00 0.00 C ATOM 543 CD GLU A 38 16.449 4.989 2.160 1.00 0.00 C ATOM 544 OE1 GLU A 38 16.418 5.396 3.340 1.00 0.00 O ATOM 545 OE2 GLU A 38 16.958 3.899 1.825 1.00 0.00 O ATOM 0 H GLU A 38 14.043 7.994 1.613 1.00 0.00 H new ATOM 0 HA GLU A 38 16.165 9.163 0.085 1.00 0.00 H new ATOM 0 HB2 GLU A 38 17.413 7.280 0.797 1.00 0.00 H new ATOM 0 HB3 GLU A 38 16.344 7.651 2.135 1.00 0.00 H new ATOM 0 HG2 GLU A 38 14.756 5.878 1.201 1.00 0.00 H new ATOM 0 HG3 GLU A 38 16.044 5.421 0.104 1.00 0.00 H new ATOM 552 N LYS A 39 16.208 7.974 -2.112 1.00 0.00 N ATOM 553 CA LYS A 39 16.101 7.444 -3.466 1.00 0.00 C ATOM 554 C LYS A 39 16.465 5.963 -3.501 1.00 0.00 C ATOM 555 O LYS A 39 17.354 5.500 -2.785 1.00 0.00 O ATOM 556 CB LYS A 39 17.012 8.226 -4.415 1.00 0.00 C ATOM 557 CG LYS A 39 16.446 9.574 -4.828 1.00 0.00 C ATOM 558 CD LYS A 39 16.711 10.636 -3.775 1.00 0.00 C ATOM 559 CE LYS A 39 16.800 12.023 -4.393 1.00 0.00 C ATOM 560 NZ LYS A 39 18.035 12.188 -5.209 1.00 0.00 N ATOM 0 H LYS A 39 16.979 8.628 -1.975 1.00 0.00 H new ATOM 0 HA LYS A 39 15.067 7.554 -3.792 1.00 0.00 H new ATOM 0 HB2 LYS A 39 17.978 8.379 -3.934 1.00 0.00 H new ATOM 0 HB3 LYS A 39 17.192 7.628 -5.308 1.00 0.00 H new ATOM 0 HG2 LYS A 39 16.889 9.881 -5.775 1.00 0.00 H new ATOM 0 HG3 LYS A 39 15.372 9.484 -4.993 1.00 0.00 H new ATOM 0 HD2 LYS A 39 15.915 10.619 -3.031 1.00 0.00 H new ATOM 0 HD3 LYS A 39 17.641 10.409 -3.253 1.00 0.00 H new ATOM 0 HE2 LYS A 39 15.925 12.199 -5.019 1.00 0.00 H new ATOM 0 HE3 LYS A 39 16.783 12.774 -3.603 1.00 0.00 H new ATOM 0 HZ1 LYS A 39 18.258 13.200 -5.301 1.00 0.00 H new ATOM 0 HZ2 LYS A 39 18.827 11.700 -4.743 1.00 0.00 H new ATOM 0 HZ3 LYS A 39 17.884 11.780 -6.154 1.00 0.00 H new ATOM 574 N PRO A 40 15.765 5.200 -4.354 1.00 0.00 N ATOM 575 CA PRO A 40 15.999 3.761 -4.503 1.00 0.00 C ATOM 576 C PRO A 40 17.334 3.457 -5.175 1.00 0.00 C ATOM 577 O PRO A 40 17.770 2.307 -5.218 1.00 0.00 O ATOM 578 CB PRO A 40 14.838 3.303 -5.390 1.00 0.00 C ATOM 579 CG PRO A 40 14.444 4.519 -6.155 1.00 0.00 C ATOM 580 CD PRO A 40 14.692 5.684 -5.238 1.00 0.00 C ATOM 0 HA PRO A 40 16.044 3.254 -3.539 1.00 0.00 H new ATOM 0 HB2 PRO A 40 15.144 2.497 -6.057 1.00 0.00 H new ATOM 0 HB3 PRO A 40 14.008 2.925 -4.793 1.00 0.00 H new ATOM 0 HG2 PRO A 40 15.029 4.611 -7.070 1.00 0.00 H new ATOM 0 HG3 PRO A 40 13.396 4.471 -6.451 1.00 0.00 H new ATOM 0 HD2 PRO A 40 14.997 6.573 -5.791 1.00 0.00 H new ATOM 0 HD3 PRO A 40 13.797 5.950 -4.675 1.00 0.00 H new ATOM 588 N SER A 41 17.978 4.496 -5.697 1.00 0.00 N ATOM 589 CA SER A 41 19.263 4.339 -6.369 1.00 0.00 C ATOM 590 C SER A 41 20.130 3.310 -5.650 1.00 0.00 C ATOM 591 O SER A 41 20.492 2.280 -6.219 1.00 0.00 O ATOM 592 CB SER A 41 19.994 5.681 -6.437 1.00 0.00 C ATOM 593 OG SER A 41 19.506 6.475 -7.504 1.00 0.00 O ATOM 0 H SER A 41 17.631 5.455 -5.668 1.00 0.00 H new ATOM 0 HA SER A 41 19.074 3.985 -7.382 1.00 0.00 H new ATOM 0 HB2 SER A 41 19.868 6.215 -5.495 1.00 0.00 H new ATOM 0 HB3 SER A 41 21.063 5.510 -6.566 1.00 0.00 H new ATOM 0 HG SER A 41 19.988 7.328 -7.524 1.00 0.00 H new ATOM 599 N GLY A 42 20.461 3.597 -4.395 1.00 0.00 N ATOM 600 CA GLY A 42 21.283 2.688 -3.618 1.00 0.00 C ATOM 601 C GLY A 42 22.725 3.146 -3.525 1.00 0.00 C ATOM 602 O GLY A 42 23.037 4.324 -3.702 1.00 0.00 O ATOM 0 H GLY A 42 20.175 4.443 -3.902 1.00 0.00 H new ATOM 0 HA2 GLY A 42 20.869 2.596 -2.614 1.00 0.00 H new ATOM 0 HA3 GLY A 42 21.248 1.696 -4.069 1.00 0.00 H new ATOM 606 N PRO A 43 23.633 2.201 -3.241 1.00 0.00 N ATOM 607 CA PRO A 43 25.065 2.490 -3.117 1.00 0.00 C ATOM 608 C PRO A 43 25.704 2.839 -4.457 1.00 0.00 C ATOM 609 O PRO A 43 25.346 2.275 -5.492 1.00 0.00 O ATOM 610 CB PRO A 43 25.645 1.182 -2.573 1.00 0.00 C ATOM 611 CG PRO A 43 24.690 0.130 -3.017 1.00 0.00 C ATOM 612 CD PRO A 43 23.332 0.776 -3.019 1.00 0.00 C ATOM 0 HA PRO A 43 25.253 3.354 -2.479 1.00 0.00 H new ATOM 0 HB2 PRO A 43 26.645 0.999 -2.965 1.00 0.00 H new ATOM 0 HB3 PRO A 43 25.728 1.208 -1.487 1.00 0.00 H new ATOM 0 HG2 PRO A 43 24.949 -0.237 -4.010 1.00 0.00 H new ATOM 0 HG3 PRO A 43 24.713 -0.727 -2.344 1.00 0.00 H new ATOM 0 HD2 PRO A 43 22.696 0.372 -3.807 1.00 0.00 H new ATOM 0 HD3 PRO A 43 22.810 0.618 -2.075 1.00 0.00 H new ATOM 620 N SER A 44 26.651 3.771 -4.432 1.00 0.00 N ATOM 621 CA SER A 44 27.337 4.197 -5.646 1.00 0.00 C ATOM 622 C SER A 44 28.660 3.455 -5.811 1.00 0.00 C ATOM 623 O SER A 44 29.685 4.055 -6.134 1.00 0.00 O ATOM 624 CB SER A 44 27.587 5.706 -5.613 1.00 0.00 C ATOM 625 OG SER A 44 26.382 6.427 -5.804 1.00 0.00 O ATOM 0 H SER A 44 26.961 4.246 -3.584 1.00 0.00 H new ATOM 0 HA SER A 44 26.698 3.960 -6.497 1.00 0.00 H new ATOM 0 HB2 SER A 44 28.033 5.983 -4.658 1.00 0.00 H new ATOM 0 HB3 SER A 44 28.303 5.976 -6.389 1.00 0.00 H new ATOM 0 HG SER A 44 26.568 7.389 -5.777 1.00 0.00 H new ATOM 631 N SER A 45 28.628 2.145 -5.586 1.00 0.00 N ATOM 632 CA SER A 45 29.825 1.320 -5.706 1.00 0.00 C ATOM 633 C SER A 45 29.741 0.416 -6.933 1.00 0.00 C ATOM 634 O SER A 45 29.452 -0.774 -6.822 1.00 0.00 O ATOM 635 CB SER A 45 30.014 0.473 -4.446 1.00 0.00 C ATOM 636 OG SER A 45 30.533 1.250 -3.382 1.00 0.00 O ATOM 0 H SER A 45 27.787 1.633 -5.320 1.00 0.00 H new ATOM 0 HA SER A 45 30.683 1.982 -5.822 1.00 0.00 H new ATOM 0 HB2 SER A 45 29.060 0.038 -4.150 1.00 0.00 H new ATOM 0 HB3 SER A 45 30.690 -0.355 -4.659 1.00 0.00 H new ATOM 0 HG SER A 45 30.643 0.686 -2.588 1.00 0.00 H new ATOM 642 N GLY A 46 29.997 0.993 -8.103 1.00 0.00 N ATOM 643 CA GLY A 46 29.945 0.227 -9.335 1.00 0.00 C ATOM 644 C GLY A 46 31.021 -0.839 -9.400 1.00 0.00 C ATOM 645 O GLY A 46 30.714 -1.981 -9.737 1.00 0.00 O ATOM 0 H GLY A 46 30.239 1.977 -8.220 1.00 0.00 H new ATOM 0 HA2 GLY A 46 28.966 -0.243 -9.426 1.00 0.00 H new ATOM 0 HA3 GLY A 46 30.055 0.902 -10.184 1.00 0.00 H new TER 649 GLY A 46 HETATM 650 ZN ZN A 201 4.804 0.794 1.471 1.00 0.00 ZN