USER MOD reduce.3.24.130724 H: found=0, std=0, add=316, rem=0, adj=13 USER MOD reduce.3.24.130724 removed 316 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 47 ZNZN :(H bumps) USER MOD Set 1.1: A 24 THR OG1 : rot 180:sc= 0.359 USER MOD Set 1.2: A 26 ASN : amide:sc= 0.371 X(o=0.73,f=0.47) 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 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 6 HIS : no HD1:sc= 0 X(o=0,f=-0.0044) USER MOD Single : A 7 SER OG : rot 180:sc= 0.0159 USER MOD Single : A 11 LYS NZ :NH3+ -110:sc= 2.94 (180deg=0.495) USER MOD Single : A 14 THR OG1 : rot 115:sc= -0.337! USER MOD Single : A 20 SER OG : rot 122:sc= 1.31 USER MOD Single : A 22 HIS : no HE2:sc= -8.35! C(o=-8.4!,f=-8.7!) USER MOD Single : A 27 TYR OH : rot 180:sc= 0 USER MOD Single : A 29 SER OG : rot 180:sc= 0 USER MOD Single : A 32 SER OG : rot 180:sc= -0.0113 USER MOD Single : A 34 SER OG : rot 180:sc= -0.0119 USER MOD Single : A 40 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 41 LYS NZ :NH3+ -157:sc= -0.0245 (180deg=-0.315) USER MOD Single : A 42 SER OG : rot 84:sc= 0.162 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 8.450 21.288 -17.644 1.00 0.00 N ATOM 2 CA GLY A 1 7.587 20.091 -17.791 1.00 0.00 C ATOM 3 C GLY A 1 7.663 19.188 -16.579 1.00 0.00 C ATOM 4 O GLY A 1 7.622 19.668 -15.442 1.00 0.00 O ATOM 0 H1 GLY A 1 8.370 21.881 -18.495 1.00 0.00 H new ATOM 0 H2 GLY A 1 8.148 21.834 -16.812 1.00 0.00 H new ATOM 0 H3 GLY A 1 9.439 20.990 -17.522 1.00 0.00 H new ATOM 0 HA2 GLY A 1 6.555 20.405 -17.946 1.00 0.00 H new ATOM 0 HA3 GLY A 1 7.887 19.534 -18.678 1.00 0.00 H new ATOM 10 N SER A 2 7.794 17.886 -16.826 1.00 0.00 N ATOM 11 CA SER A 2 7.893 16.887 -15.765 1.00 0.00 C ATOM 12 C SER A 2 6.668 16.924 -14.849 1.00 0.00 C ATOM 13 O SER A 2 6.783 17.136 -13.643 1.00 0.00 O ATOM 14 CB SER A 2 9.177 17.093 -14.951 1.00 0.00 C ATOM 15 OG SER A 2 10.265 17.463 -15.790 1.00 0.00 O ATOM 0 H SER A 2 7.834 17.495 -17.767 1.00 0.00 H new ATOM 0 HA SER A 2 7.930 15.904 -16.235 1.00 0.00 H new ATOM 0 HB2 SER A 2 9.014 17.866 -14.200 1.00 0.00 H new ATOM 0 HB3 SER A 2 9.423 16.176 -14.416 1.00 0.00 H new ATOM 0 HG SER A 2 11.070 17.590 -15.245 1.00 0.00 H new ATOM 21 N MET A 3 5.495 16.702 -15.427 1.00 0.00 N ATOM 22 CA MET A 3 4.254 16.686 -14.659 1.00 0.00 C ATOM 23 C MET A 3 3.980 15.287 -14.112 1.00 0.00 C ATOM 24 O MET A 3 3.114 15.094 -13.253 1.00 0.00 O ATOM 25 CB MET A 3 3.080 17.151 -15.522 1.00 0.00 C ATOM 26 CG MET A 3 2.110 18.060 -14.785 1.00 0.00 C ATOM 27 SD MET A 3 0.395 17.787 -15.274 1.00 0.00 S ATOM 28 CE MET A 3 -0.465 18.519 -13.883 1.00 0.00 C ATOM 0 H MET A 3 5.375 16.530 -16.425 1.00 0.00 H new ATOM 0 HA MET A 3 4.365 17.374 -13.821 1.00 0.00 H new ATOM 0 HB2 MET A 3 3.467 17.677 -16.395 1.00 0.00 H new ATOM 0 HB3 MET A 3 2.540 16.278 -15.889 1.00 0.00 H new ATOM 0 HG2 MET A 3 2.208 17.896 -13.712 1.00 0.00 H new ATOM 0 HG3 MET A 3 2.377 19.100 -14.975 1.00 0.00 H new ATOM 0 HE1 MET A 3 -1.541 18.431 -14.033 1.00 0.00 H new ATOM 0 HE2 MET A 3 -0.183 18.000 -12.967 1.00 0.00 H new ATOM 0 HE3 MET A 3 -0.195 19.572 -13.802 1.00 0.00 H new ATOM 38 N ALA A 4 4.714 14.314 -14.628 1.00 0.00 N ATOM 39 CA ALA A 4 4.581 12.931 -14.197 1.00 0.00 C ATOM 40 C ALA A 4 5.883 12.181 -14.449 1.00 0.00 C ATOM 41 O ALA A 4 5.882 10.998 -14.790 1.00 0.00 O ATOM 42 CB ALA A 4 3.421 12.254 -14.914 1.00 0.00 C ATOM 0 H ALA A 4 5.416 14.459 -15.354 1.00 0.00 H new ATOM 0 HA ALA A 4 4.370 12.915 -13.128 1.00 0.00 H new ATOM 0 HB1 ALA A 4 3.339 11.221 -14.578 1.00 0.00 H new ATOM 0 HB2 ALA A 4 2.495 12.784 -14.689 1.00 0.00 H new ATOM 0 HB3 ALA A 4 3.597 12.272 -15.989 1.00 0.00 H new ATOM 48 N ALA A 5 6.995 12.885 -14.281 1.00 0.00 N ATOM 49 CA ALA A 5 8.312 12.309 -14.505 1.00 0.00 C ATOM 50 C ALA A 5 8.828 11.641 -13.238 1.00 0.00 C ATOM 51 O ALA A 5 9.948 11.893 -12.791 1.00 0.00 O ATOM 52 CB ALA A 5 9.281 13.379 -14.984 1.00 0.00 C ATOM 0 H ALA A 5 7.009 13.862 -13.988 1.00 0.00 H new ATOM 0 HA ALA A 5 8.230 11.547 -15.280 1.00 0.00 H new ATOM 0 HB1 ALA A 5 10.263 12.934 -15.148 1.00 0.00 H new ATOM 0 HB2 ALA A 5 8.917 13.808 -15.918 1.00 0.00 H new ATOM 0 HB3 ALA A 5 9.359 14.163 -14.231 1.00 0.00 H new ATOM 58 N HIS A 6 8.004 10.771 -12.682 1.00 0.00 N ATOM 59 CA HIS A 6 8.357 10.024 -11.487 1.00 0.00 C ATOM 60 C HIS A 6 8.289 8.534 -11.779 1.00 0.00 C ATOM 61 O HIS A 6 7.679 8.121 -12.763 1.00 0.00 O ATOM 62 CB HIS A 6 7.410 10.374 -10.339 1.00 0.00 C ATOM 63 CG HIS A 6 8.032 11.226 -9.278 1.00 0.00 C ATOM 64 ND1 HIS A 6 8.074 10.868 -7.950 1.00 0.00 N ATOM 65 CD2 HIS A 6 8.640 12.432 -9.359 1.00 0.00 C ATOM 66 CE1 HIS A 6 8.680 11.816 -7.260 1.00 0.00 C ATOM 67 NE2 HIS A 6 9.035 12.777 -8.091 1.00 0.00 N ATOM 0 H HIS A 6 7.074 10.562 -13.045 1.00 0.00 H new ATOM 0 HA HIS A 6 9.372 10.289 -11.192 1.00 0.00 H new ATOM 0 HB2 HIS A 6 6.540 10.892 -10.744 1.00 0.00 H new ATOM 0 HB3 HIS A 6 7.049 9.451 -9.885 1.00 0.00 H new ATOM 0 HD2 HIS A 6 8.787 13.015 -10.256 1.00 0.00 H new ATOM 0 HE1 HIS A 6 8.856 11.807 -6.194 1.00 0.00 H new ATOM 0 HE2 HIS A 6 9.523 13.635 -7.833 1.00 0.00 H new ATOM 76 N SER A 7 8.896 7.726 -10.924 1.00 0.00 N ATOM 77 CA SER A 7 8.873 6.285 -11.105 1.00 0.00 C ATOM 78 C SER A 7 7.640 5.684 -10.428 1.00 0.00 C ATOM 79 O SER A 7 6.758 6.418 -9.975 1.00 0.00 O ATOM 80 CB SER A 7 10.151 5.667 -10.548 1.00 0.00 C ATOM 81 OG SER A 7 11.173 6.643 -10.418 1.00 0.00 O ATOM 0 H SER A 7 9.409 8.043 -10.101 1.00 0.00 H new ATOM 0 HA SER A 7 8.818 6.063 -12.171 1.00 0.00 H new ATOM 0 HB2 SER A 7 9.948 5.216 -9.577 1.00 0.00 H new ATOM 0 HB3 SER A 7 10.489 4.867 -11.206 1.00 0.00 H new ATOM 0 HG SER A 7 11.982 6.224 -10.057 1.00 0.00 H new ATOM 87 N ALA A 8 7.589 4.358 -10.339 1.00 0.00 N ATOM 88 CA ALA A 8 6.448 3.671 -9.735 1.00 0.00 C ATOM 89 C ALA A 8 6.490 3.739 -8.209 1.00 0.00 C ATOM 90 O ALA A 8 5.763 3.022 -7.522 1.00 0.00 O ATOM 91 CB ALA A 8 6.401 2.224 -10.194 1.00 0.00 C ATOM 0 H ALA A 8 8.324 3.736 -10.677 1.00 0.00 H new ATOM 0 HA ALA A 8 5.543 4.182 -10.065 1.00 0.00 H new ATOM 0 HB1 ALA A 8 5.547 1.725 -9.737 1.00 0.00 H new ATOM 0 HB2 ALA A 8 6.303 2.189 -11.279 1.00 0.00 H new ATOM 0 HB3 ALA A 8 7.319 1.718 -9.896 1.00 0.00 H new ATOM 97 N ASP A 9 7.298 4.644 -7.679 1.00 0.00 N ATOM 98 CA ASP A 9 7.384 4.832 -6.239 1.00 0.00 C ATOM 99 C ASP A 9 6.458 5.955 -5.799 1.00 0.00 C ATOM 100 O ASP A 9 6.712 6.653 -4.823 1.00 0.00 O ATOM 101 CB ASP A 9 8.820 5.128 -5.818 1.00 0.00 C ATOM 102 CG ASP A 9 9.137 4.603 -4.432 1.00 0.00 C ATOM 103 OD1 ASP A 9 8.222 4.089 -3.754 1.00 0.00 O ATOM 104 OD2 ASP A 9 10.315 4.670 -4.026 1.00 0.00 O ATOM 0 H ASP A 9 7.903 5.259 -8.223 1.00 0.00 H new ATOM 0 HA ASP A 9 7.070 3.909 -5.751 1.00 0.00 H new ATOM 0 HB2 ASP A 9 9.506 4.682 -6.538 1.00 0.00 H new ATOM 0 HB3 ASP A 9 8.988 6.205 -5.843 1.00 0.00 H new ATOM 109 N LEU A 10 5.331 6.045 -6.483 1.00 0.00 N ATOM 110 CA LEU A 10 4.280 6.994 -6.135 1.00 0.00 C ATOM 111 C LEU A 10 3.226 6.283 -5.306 1.00 0.00 C ATOM 112 O LEU A 10 2.048 6.639 -5.317 1.00 0.00 O ATOM 113 CB LEU A 10 3.642 7.587 -7.398 1.00 0.00 C ATOM 114 CG LEU A 10 3.699 6.700 -8.648 1.00 0.00 C ATOM 115 CD1 LEU A 10 2.640 5.612 -8.591 1.00 0.00 C ATOM 116 CD2 LEU A 10 3.528 7.537 -9.904 1.00 0.00 C ATOM 0 H LEU A 10 5.116 5.465 -7.294 1.00 0.00 H new ATOM 0 HA LEU A 10 4.715 7.811 -5.560 1.00 0.00 H new ATOM 0 HB2 LEU A 10 2.598 7.815 -7.183 1.00 0.00 H new ATOM 0 HB3 LEU A 10 4.135 8.533 -7.623 1.00 0.00 H new ATOM 0 HG LEU A 10 4.678 6.222 -8.678 1.00 0.00 H new ATOM 0 HD11 LEU A 10 2.702 4.997 -9.489 1.00 0.00 H new ATOM 0 HD12 LEU A 10 2.806 4.989 -7.712 1.00 0.00 H new ATOM 0 HD13 LEU A 10 1.652 6.069 -8.531 1.00 0.00 H new ATOM 0 HD21 LEU A 10 3.571 6.891 -10.781 1.00 0.00 H new ATOM 0 HD22 LEU A 10 2.564 8.045 -9.875 1.00 0.00 H new ATOM 0 HD23 LEU A 10 4.326 8.277 -9.959 1.00 0.00 H new ATOM 128 N LYS A 11 3.649 5.195 -4.695 1.00 0.00 N ATOM 129 CA LYS A 11 2.759 4.323 -3.970 1.00 0.00 C ATOM 130 C LYS A 11 3.004 4.433 -2.468 1.00 0.00 C ATOM 131 O LYS A 11 3.318 5.512 -1.962 1.00 0.00 O ATOM 132 CB LYS A 11 2.946 2.891 -4.486 1.00 0.00 C ATOM 133 CG LYS A 11 4.326 2.309 -4.225 1.00 0.00 C ATOM 134 CD LYS A 11 4.301 0.796 -4.333 1.00 0.00 C ATOM 135 CE LYS A 11 5.021 0.137 -3.175 1.00 0.00 C ATOM 136 NZ LYS A 11 4.228 0.204 -1.922 1.00 0.00 N ATOM 0 H LYS A 11 4.623 4.893 -4.690 1.00 0.00 H new ATOM 0 HA LYS A 11 1.723 4.619 -4.137 1.00 0.00 H new ATOM 0 HB2 LYS A 11 2.199 2.248 -4.020 1.00 0.00 H new ATOM 0 HB3 LYS A 11 2.755 2.876 -5.559 1.00 0.00 H new ATOM 0 HG2 LYS A 11 5.039 2.718 -4.941 1.00 0.00 H new ATOM 0 HG3 LYS A 11 4.667 2.602 -3.232 1.00 0.00 H new ATOM 0 HD2 LYS A 11 3.268 0.451 -4.362 1.00 0.00 H new ATOM 0 HD3 LYS A 11 4.765 0.491 -5.271 1.00 0.00 H new ATOM 0 HE2 LYS A 11 5.226 -0.905 -3.420 1.00 0.00 H new ATOM 0 HE3 LYS A 11 5.984 0.624 -3.022 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 4.685 0.860 -1.257 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 3.268 0.541 -2.136 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 4.175 -0.742 -1.494 1.00 0.00 H new ATOM 150 N CYS A 12 2.733 3.361 -1.755 1.00 0.00 N ATOM 151 CA CYS A 12 2.801 3.349 -0.310 1.00 0.00 C ATOM 152 C CYS A 12 4.168 2.838 0.171 1.00 0.00 C ATOM 153 O CYS A 12 5.011 2.453 -0.643 1.00 0.00 O ATOM 154 CB CYS A 12 1.683 2.445 0.177 1.00 0.00 C ATOM 155 SG CYS A 12 1.568 0.897 -0.768 1.00 0.00 S ATOM 0 H CYS A 12 2.458 2.468 -2.164 1.00 0.00 H new ATOM 0 HA CYS A 12 2.685 4.356 0.090 1.00 0.00 H new ATOM 0 HB2 CYS A 12 1.843 2.212 1.230 1.00 0.00 H new ATOM 0 HB3 CYS A 12 0.735 2.978 0.109 1.00 0.00 H new ATOM 160 N PRO A 13 4.408 2.813 1.496 1.00 0.00 N ATOM 161 CA PRO A 13 5.672 2.323 2.062 1.00 0.00 C ATOM 162 C PRO A 13 5.781 0.794 2.033 1.00 0.00 C ATOM 163 O PRO A 13 6.879 0.241 2.046 1.00 0.00 O ATOM 164 CB PRO A 13 5.617 2.822 3.506 1.00 0.00 C ATOM 165 CG PRO A 13 4.166 2.895 3.824 1.00 0.00 C ATOM 166 CD PRO A 13 3.489 3.296 2.548 1.00 0.00 C ATOM 0 HA PRO A 13 6.535 2.676 1.497 1.00 0.00 H new ATOM 0 HB2 PRO A 13 6.137 2.141 4.180 1.00 0.00 H new ATOM 0 HB3 PRO A 13 6.094 3.797 3.607 1.00 0.00 H new ATOM 0 HG2 PRO A 13 3.794 1.934 4.179 1.00 0.00 H new ATOM 0 HG3 PRO A 13 3.975 3.622 4.614 1.00 0.00 H new ATOM 0 HD2 PRO A 13 2.503 2.841 2.458 1.00 0.00 H new ATOM 0 HD3 PRO A 13 3.348 4.375 2.492 1.00 0.00 H new ATOM 174 N THR A 14 4.636 0.127 2.046 1.00 0.00 N ATOM 175 CA THR A 14 4.570 -1.334 2.082 1.00 0.00 C ATOM 176 C THR A 14 5.211 -1.976 0.848 1.00 0.00 C ATOM 177 O THR A 14 4.772 -1.750 -0.275 1.00 0.00 O ATOM 178 CB THR A 14 3.109 -1.787 2.188 1.00 0.00 C ATOM 179 OG1 THR A 14 2.413 -0.900 3.068 1.00 0.00 O ATOM 180 CG2 THR A 14 3.009 -3.216 2.706 1.00 0.00 C ATOM 0 H THR A 14 3.723 0.581 2.032 1.00 0.00 H new ATOM 0 HA THR A 14 5.132 -1.660 2.957 1.00 0.00 H new ATOM 0 HB THR A 14 2.660 -1.762 1.195 1.00 0.00 H new ATOM 0 HG1 THR A 14 1.731 -0.408 2.565 1.00 0.00 H new ATOM 0 HG21 THR A 14 1.961 -3.507 2.770 1.00 0.00 H new ATOM 0 HG22 THR A 14 3.531 -3.887 2.025 1.00 0.00 H new ATOM 0 HG23 THR A 14 3.463 -3.277 3.695 1.00 0.00 H new ATOM 188 N PRO A 15 6.292 -2.748 1.040 1.00 0.00 N ATOM 189 CA PRO A 15 7.045 -3.361 -0.065 1.00 0.00 C ATOM 190 C PRO A 15 6.230 -4.393 -0.844 1.00 0.00 C ATOM 191 O PRO A 15 6.364 -4.508 -2.064 1.00 0.00 O ATOM 192 CB PRO A 15 8.229 -4.039 0.634 1.00 0.00 C ATOM 193 CG PRO A 15 8.332 -3.362 1.952 1.00 0.00 C ATOM 194 CD PRO A 15 6.927 -3.014 2.339 1.00 0.00 C ATOM 0 HA PRO A 15 7.335 -2.616 -0.806 1.00 0.00 H new ATOM 0 HB2 PRO A 15 8.059 -5.109 0.752 1.00 0.00 H new ATOM 0 HB3 PRO A 15 9.147 -3.924 0.058 1.00 0.00 H new ATOM 0 HG2 PRO A 15 8.792 -4.016 2.693 1.00 0.00 H new ATOM 0 HG3 PRO A 15 8.953 -2.469 1.886 1.00 0.00 H new ATOM 0 HD2 PRO A 15 6.438 -3.832 2.869 1.00 0.00 H new ATOM 0 HD3 PRO A 15 6.891 -2.143 2.994 1.00 0.00 H new ATOM 202 N GLY A 16 5.428 -5.176 -0.132 1.00 0.00 N ATOM 203 CA GLY A 16 4.654 -6.223 -0.772 1.00 0.00 C ATOM 204 C GLY A 16 3.381 -5.704 -1.403 1.00 0.00 C ATOM 205 O GLY A 16 2.738 -6.397 -2.191 1.00 0.00 O ATOM 0 H GLY A 16 5.300 -5.105 0.877 1.00 0.00 H new ATOM 0 HA2 GLY A 16 5.264 -6.704 -1.537 1.00 0.00 H new ATOM 0 HA3 GLY A 16 4.405 -6.987 -0.036 1.00 0.00 H new ATOM 209 N CYS A 17 3.026 -4.479 -1.064 1.00 0.00 N ATOM 210 CA CYS A 17 1.837 -3.848 -1.596 1.00 0.00 C ATOM 211 C CYS A 17 2.200 -3.005 -2.813 1.00 0.00 C ATOM 212 O CYS A 17 3.344 -2.566 -2.955 1.00 0.00 O ATOM 213 CB CYS A 17 1.196 -3.000 -0.505 1.00 0.00 C ATOM 214 SG CYS A 17 -0.401 -2.241 -0.934 1.00 0.00 S ATOM 0 H CYS A 17 3.553 -3.896 -0.414 1.00 0.00 H new ATOM 0 HA CYS A 17 1.120 -4.604 -1.916 1.00 0.00 H new ATOM 0 HB2 CYS A 17 1.056 -3.623 0.379 1.00 0.00 H new ATOM 0 HB3 CYS A 17 1.892 -2.208 -0.230 1.00 0.00 H new ATOM 219 N ASP A 18 1.250 -2.845 -3.722 1.00 0.00 N ATOM 220 CA ASP A 18 1.509 -2.133 -4.968 1.00 0.00 C ATOM 221 C ASP A 18 0.989 -0.700 -4.898 1.00 0.00 C ATOM 222 O ASP A 18 1.421 0.163 -5.662 1.00 0.00 O ATOM 223 CB ASP A 18 0.879 -2.872 -6.153 1.00 0.00 C ATOM 224 CG ASP A 18 -0.524 -2.398 -6.474 1.00 0.00 C ATOM 225 OD1 ASP A 18 -1.408 -2.487 -5.599 1.00 0.00 O ATOM 226 OD2 ASP A 18 -0.743 -1.921 -7.610 1.00 0.00 O ATOM 0 H ASP A 18 0.297 -3.196 -3.623 1.00 0.00 H new ATOM 0 HA ASP A 18 2.588 -2.096 -5.115 1.00 0.00 H new ATOM 0 HB2 ASP A 18 1.510 -2.741 -7.032 1.00 0.00 H new ATOM 0 HB3 ASP A 18 0.854 -3.940 -5.935 1.00 0.00 H new ATOM 231 N GLY A 19 0.125 -0.430 -3.929 1.00 0.00 N ATOM 232 CA GLY A 19 -0.345 0.926 -3.722 1.00 0.00 C ATOM 233 C GLY A 19 -1.687 1.210 -4.367 1.00 0.00 C ATOM 234 O GLY A 19 -2.217 2.317 -4.241 1.00 0.00 O ATOM 0 H GLY A 19 -0.258 -1.122 -3.285 1.00 0.00 H new ATOM 0 HA2 GLY A 19 -0.419 1.116 -2.651 1.00 0.00 H new ATOM 0 HA3 GLY A 19 0.394 1.622 -4.119 1.00 0.00 H new ATOM 238 N SER A 20 -2.266 0.218 -5.020 1.00 0.00 N ATOM 239 CA SER A 20 -3.574 0.384 -5.635 1.00 0.00 C ATOM 240 C SER A 20 -4.638 -0.346 -4.830 1.00 0.00 C ATOM 241 O SER A 20 -4.338 -1.291 -4.097 1.00 0.00 O ATOM 242 CB SER A 20 -3.552 -0.118 -7.079 1.00 0.00 C ATOM 243 OG SER A 20 -2.301 0.156 -7.692 1.00 0.00 O ATOM 0 H SER A 20 -1.855 -0.708 -5.139 1.00 0.00 H new ATOM 0 HA SER A 20 -3.820 1.446 -5.644 1.00 0.00 H new ATOM 0 HB2 SER A 20 -3.744 -1.191 -7.098 1.00 0.00 H new ATOM 0 HB3 SER A 20 -4.352 0.359 -7.646 1.00 0.00 H new ATOM 0 HG SER A 20 -1.901 -0.681 -8.007 1.00 0.00 H new ATOM 249 N GLY A 21 -5.865 0.140 -4.916 1.00 0.00 N ATOM 250 CA GLY A 21 -6.955 -0.460 -4.176 1.00 0.00 C ATOM 251 C GLY A 21 -6.894 -0.142 -2.701 1.00 0.00 C ATOM 252 O GLY A 21 -6.056 0.637 -2.261 1.00 0.00 O ATOM 0 H GLY A 21 -6.127 0.943 -5.488 1.00 0.00 H new ATOM 0 HA2 GLY A 21 -7.903 -0.108 -4.582 1.00 0.00 H new ATOM 0 HA3 GLY A 21 -6.932 -1.541 -4.313 1.00 0.00 H new ATOM 256 N HIS A 22 -7.777 -0.758 -1.946 1.00 0.00 N ATOM 257 CA HIS A 22 -7.827 -0.603 -0.496 1.00 0.00 C ATOM 258 C HIS A 22 -8.365 -1.872 0.139 1.00 0.00 C ATOM 259 O HIS A 22 -9.134 -2.600 -0.487 1.00 0.00 O ATOM 260 CB HIS A 22 -8.721 0.575 -0.084 1.00 0.00 C ATOM 261 CG HIS A 22 -8.007 1.872 0.160 1.00 0.00 C ATOM 262 ND1 HIS A 22 -7.987 2.480 1.394 1.00 0.00 N ATOM 263 CD2 HIS A 22 -7.332 2.703 -0.672 1.00 0.00 C ATOM 264 CE1 HIS A 22 -7.340 3.625 1.311 1.00 0.00 C ATOM 265 NE2 HIS A 22 -6.931 3.785 0.071 1.00 0.00 N ATOM 0 H HIS A 22 -8.489 -1.387 -2.317 1.00 0.00 H new ATOM 0 HA HIS A 22 -6.812 -0.406 -0.151 1.00 0.00 H new ATOM 0 HB2 HIS A 22 -9.467 0.732 -0.863 1.00 0.00 H new ATOM 0 HB3 HIS A 22 -9.259 0.300 0.823 1.00 0.00 H new ATOM 0 HD1 HIS A 22 -8.408 2.102 2.243 1.00 0.00 H new ATOM 0 HD2 HIS A 22 -7.145 2.543 -1.724 1.00 0.00 H new ATOM 0 HE1 HIS A 22 -7.174 4.316 2.124 1.00 0.00 H new ATOM 274 N ILE A 23 -8.059 -2.072 1.411 1.00 0.00 N ATOM 275 CA ILE A 23 -8.614 -3.189 2.161 1.00 0.00 C ATOM 276 C ILE A 23 -10.107 -2.958 2.408 1.00 0.00 C ATOM 277 O ILE A 23 -10.904 -3.899 2.409 1.00 0.00 O ATOM 278 CB ILE A 23 -7.847 -3.399 3.497 1.00 0.00 C ATOM 279 CG1 ILE A 23 -7.110 -4.741 3.481 1.00 0.00 C ATOM 280 CG2 ILE A 23 -8.765 -3.310 4.713 1.00 0.00 C ATOM 281 CD1 ILE A 23 -8.004 -5.933 3.210 1.00 0.00 C ATOM 0 H ILE A 23 -7.429 -1.475 1.947 1.00 0.00 H new ATOM 0 HA ILE A 23 -8.497 -4.100 1.574 1.00 0.00 H new ATOM 0 HB ILE A 23 -7.121 -2.591 3.583 1.00 0.00 H new ATOM 0 HG12 ILE A 23 -6.329 -4.706 2.721 1.00 0.00 H new ATOM 0 HG13 ILE A 23 -6.614 -4.883 4.441 1.00 0.00 H new ATOM 0 HG21 ILE A 23 -8.182 -3.463 5.621 1.00 0.00 H new ATOM 0 HG22 ILE A 23 -9.233 -2.326 4.744 1.00 0.00 H new ATOM 0 HG23 ILE A 23 -9.537 -4.077 4.643 1.00 0.00 H new ATOM 0 HD11 ILE A 23 -7.406 -6.845 3.215 1.00 0.00 H new ATOM 0 HD12 ILE A 23 -8.770 -5.997 3.983 1.00 0.00 H new ATOM 0 HD13 ILE A 23 -8.480 -5.817 2.236 1.00 0.00 H new ATOM 293 N THR A 24 -10.484 -1.684 2.534 1.00 0.00 N ATOM 294 CA THR A 24 -11.878 -1.301 2.724 1.00 0.00 C ATOM 295 C THR A 24 -12.704 -1.588 1.466 1.00 0.00 C ATOM 296 O THR A 24 -13.916 -1.803 1.542 1.00 0.00 O ATOM 297 CB THR A 24 -12.005 0.201 3.101 1.00 0.00 C ATOM 298 OG1 THR A 24 -13.370 0.540 3.383 1.00 0.00 O ATOM 299 CG2 THR A 24 -11.490 1.091 1.985 1.00 0.00 C ATOM 0 H THR A 24 -9.835 -0.897 2.507 1.00 0.00 H new ATOM 0 HA THR A 24 -12.267 -1.901 3.547 1.00 0.00 H new ATOM 0 HB THR A 24 -11.400 0.365 3.993 1.00 0.00 H new ATOM 0 HG1 THR A 24 -13.429 1.489 3.620 1.00 0.00 H new ATOM 0 HG21 THR A 24 -11.591 2.136 2.277 1.00 0.00 H new ATOM 0 HG22 THR A 24 -10.440 0.867 1.796 1.00 0.00 H new ATOM 0 HG23 THR A 24 -12.068 0.910 1.079 1.00 0.00 H new ATOM 307 N GLY A 25 -12.039 -1.613 0.313 1.00 0.00 N ATOM 308 CA GLY A 25 -12.727 -1.859 -0.938 1.00 0.00 C ATOM 309 C GLY A 25 -13.630 -0.704 -1.311 1.00 0.00 C ATOM 310 O GLY A 25 -14.825 -0.890 -1.542 1.00 0.00 O ATOM 0 H GLY A 25 -11.033 -1.467 0.226 1.00 0.00 H new ATOM 0 HA2 GLY A 25 -11.996 -2.021 -1.730 1.00 0.00 H new ATOM 0 HA3 GLY A 25 -13.317 -2.772 -0.856 1.00 0.00 H new ATOM 314 N ASN A 26 -13.084 0.504 -1.255 1.00 0.00 N ATOM 315 CA ASN A 26 -13.875 1.711 -1.475 1.00 0.00 C ATOM 316 C ASN A 26 -13.072 2.790 -2.195 1.00 0.00 C ATOM 317 O ASN A 26 -13.517 3.933 -2.302 1.00 0.00 O ATOM 318 CB ASN A 26 -14.363 2.259 -0.130 1.00 0.00 C ATOM 319 CG ASN A 26 -15.673 1.653 0.305 1.00 0.00 C ATOM 320 OD1 ASN A 26 -16.713 1.870 -0.316 1.00 0.00 O ATOM 321 ND2 ASN A 26 -15.636 0.889 1.380 1.00 0.00 N ATOM 0 H ASN A 26 -12.098 0.675 -1.059 1.00 0.00 H new ATOM 0 HA ASN A 26 -14.723 1.442 -2.105 1.00 0.00 H new ATOM 0 HB2 ASN A 26 -13.608 2.066 0.632 1.00 0.00 H new ATOM 0 HB3 ASN A 26 -14.474 3.341 -0.202 1.00 0.00 H new ATOM 0 HD21 ASN A 26 -16.491 0.453 1.725 1.00 0.00 H new ATOM 0 HD22 ASN A 26 -14.752 0.735 1.866 1.00 0.00 H new ATOM 328 N TYR A 27 -11.856 2.456 -2.617 1.00 0.00 N ATOM 329 CA TYR A 27 -10.980 3.426 -3.248 1.00 0.00 C ATOM 330 C TYR A 27 -10.260 2.814 -4.443 1.00 0.00 C ATOM 331 O TYR A 27 -10.159 1.592 -4.555 1.00 0.00 O ATOM 332 CB TYR A 27 -9.953 3.926 -2.240 1.00 0.00 C ATOM 333 CG TYR A 27 -10.543 4.683 -1.069 1.00 0.00 C ATOM 334 CD1 TYR A 27 -10.739 6.055 -1.134 1.00 0.00 C ATOM 335 CD2 TYR A 27 -10.910 4.025 0.098 1.00 0.00 C ATOM 336 CE1 TYR A 27 -11.279 6.749 -0.071 1.00 0.00 C ATOM 337 CE2 TYR A 27 -11.452 4.713 1.165 1.00 0.00 C ATOM 338 CZ TYR A 27 -11.636 6.074 1.075 1.00 0.00 C ATOM 339 OH TYR A 27 -12.178 6.764 2.136 1.00 0.00 O ATOM 0 H TYR A 27 -11.459 1.520 -2.532 1.00 0.00 H new ATOM 0 HA TYR A 27 -11.590 4.259 -3.598 1.00 0.00 H new ATOM 0 HB2 TYR A 27 -9.390 3.073 -1.859 1.00 0.00 H new ATOM 0 HB3 TYR A 27 -9.242 4.573 -2.754 1.00 0.00 H new ATOM 0 HD1 TYR A 27 -10.464 6.589 -2.032 1.00 0.00 H new ATOM 0 HD2 TYR A 27 -10.769 2.957 0.172 1.00 0.00 H new ATOM 0 HE1 TYR A 27 -11.421 7.818 -0.137 1.00 0.00 H new ATOM 0 HE2 TYR A 27 -11.730 4.186 2.066 1.00 0.00 H new ATOM 0 HH TYR A 27 -12.375 6.140 2.866 1.00 0.00 H new ATOM 349 N ALA A 28 -9.721 3.661 -5.308 1.00 0.00 N ATOM 350 CA ALA A 28 -8.994 3.191 -6.482 1.00 0.00 C ATOM 351 C ALA A 28 -7.536 2.899 -6.151 1.00 0.00 C ATOM 352 O ALA A 28 -6.957 1.933 -6.652 1.00 0.00 O ATOM 353 CB ALA A 28 -9.091 4.210 -7.607 1.00 0.00 C ATOM 0 H ALA A 28 -9.772 4.676 -5.221 1.00 0.00 H new ATOM 0 HA ALA A 28 -9.454 2.259 -6.811 1.00 0.00 H new ATOM 0 HB1 ALA A 28 -8.544 3.845 -8.476 1.00 0.00 H new ATOM 0 HB2 ALA A 28 -10.137 4.359 -7.873 1.00 0.00 H new ATOM 0 HB3 ALA A 28 -8.662 5.156 -7.279 1.00 0.00 H new ATOM 359 N SER A 29 -6.942 3.743 -5.316 1.00 0.00 N ATOM 360 CA SER A 29 -5.543 3.589 -4.939 1.00 0.00 C ATOM 361 C SER A 29 -5.246 4.323 -3.634 1.00 0.00 C ATOM 362 O SER A 29 -6.106 5.021 -3.095 1.00 0.00 O ATOM 363 CB SER A 29 -4.636 4.121 -6.052 1.00 0.00 C ATOM 364 OG SER A 29 -5.367 4.907 -6.983 1.00 0.00 O ATOM 0 H SER A 29 -7.408 4.542 -4.887 1.00 0.00 H new ATOM 0 HA SER A 29 -5.346 2.527 -4.790 1.00 0.00 H new ATOM 0 HB2 SER A 29 -3.836 4.720 -5.617 1.00 0.00 H new ATOM 0 HB3 SER A 29 -4.164 3.286 -6.570 1.00 0.00 H new ATOM 0 HG SER A 29 -4.762 5.234 -7.681 1.00 0.00 H new ATOM 370 N HIS A 30 -4.023 4.166 -3.141 1.00 0.00 N ATOM 371 CA HIS A 30 -3.582 4.843 -1.931 1.00 0.00 C ATOM 372 C HIS A 30 -2.104 5.213 -2.034 1.00 0.00 C ATOM 373 O HIS A 30 -1.523 5.160 -3.121 1.00 0.00 O ATOM 374 CB HIS A 30 -3.829 3.969 -0.700 1.00 0.00 C ATOM 375 CG HIS A 30 -3.186 2.623 -0.758 1.00 0.00 C ATOM 376 ND1 HIS A 30 -3.730 1.526 -1.405 1.00 0.00 N ATOM 377 CD2 HIS A 30 -2.014 2.202 -0.231 1.00 0.00 C ATOM 378 CE1 HIS A 30 -2.883 0.500 -1.249 1.00 0.00 C ATOM 379 NE2 HIS A 30 -1.844 0.873 -0.551 1.00 0.00 N ATOM 0 H HIS A 30 -3.314 3.569 -3.567 1.00 0.00 H new ATOM 0 HA HIS A 30 -4.162 5.759 -1.822 1.00 0.00 H new ATOM 0 HB2 HIS A 30 -3.464 4.495 0.182 1.00 0.00 H new ATOM 0 HB3 HIS A 30 -4.904 3.839 -0.572 1.00 0.00 H new ATOM 0 HD1 HIS A 30 -4.616 1.503 -1.910 1.00 0.00 H new ATOM 0 HD2 HIS A 30 -1.327 2.806 0.344 1.00 0.00 H new ATOM 0 HE1 HIS A 30 -3.037 -0.493 -1.644 1.00 0.00 H new ATOM 387 N ARG A 31 -1.514 5.638 -0.919 1.00 0.00 N ATOM 388 CA ARG A 31 -0.129 6.098 -0.920 1.00 0.00 C ATOM 389 C ARG A 31 0.524 5.932 0.452 1.00 0.00 C ATOM 390 O ARG A 31 1.643 6.395 0.674 1.00 0.00 O ATOM 391 CB ARG A 31 -0.073 7.568 -1.335 1.00 0.00 C ATOM 392 CG ARG A 31 0.898 7.843 -2.465 1.00 0.00 C ATOM 393 CD ARG A 31 0.255 8.677 -3.562 1.00 0.00 C ATOM 394 NE ARG A 31 -0.513 7.857 -4.493 1.00 0.00 N ATOM 395 CZ ARG A 31 -1.697 8.202 -4.993 1.00 0.00 C ATOM 396 NH1 ARG A 31 -2.251 9.367 -4.667 1.00 0.00 N ATOM 397 NH2 ARG A 31 -2.331 7.382 -5.821 1.00 0.00 N ATOM 0 H ARG A 31 -1.971 5.673 -0.008 1.00 0.00 H new ATOM 0 HA ARG A 31 0.423 5.486 -1.633 1.00 0.00 H new ATOM 0 HB2 ARG A 31 -1.070 7.890 -1.637 1.00 0.00 H new ATOM 0 HB3 ARG A 31 0.208 8.170 -0.471 1.00 0.00 H new ATOM 0 HG2 ARG A 31 1.773 8.364 -2.076 1.00 0.00 H new ATOM 0 HG3 ARG A 31 1.249 6.899 -2.882 1.00 0.00 H new ATOM 0 HD2 ARG A 31 -0.399 9.425 -3.113 1.00 0.00 H new ATOM 0 HD3 ARG A 31 1.029 9.217 -4.108 1.00 0.00 H new ATOM 0 HE ARG A 31 -0.117 6.962 -4.779 1.00 0.00 H new ATOM 0 HH11 ARG A 31 -1.768 10.001 -4.031 1.00 0.00 H new ATOM 0 HH12 ARG A 31 -3.159 9.626 -5.053 1.00 0.00 H new ATOM 0 HH21 ARG A 31 -1.911 6.488 -6.074 1.00 0.00 H new ATOM 0 HH22 ARG A 31 -3.239 7.646 -6.205 1.00 0.00 H new ATOM 411 N SER A 32 -0.169 5.274 1.372 1.00 0.00 N ATOM 412 CA SER A 32 0.365 5.062 2.715 1.00 0.00 C ATOM 413 C SER A 32 -0.131 3.742 3.297 1.00 0.00 C ATOM 414 O SER A 32 -1.009 3.100 2.721 1.00 0.00 O ATOM 415 CB SER A 32 -0.023 6.223 3.634 1.00 0.00 C ATOM 416 OG SER A 32 -0.631 7.281 2.908 1.00 0.00 O ATOM 0 H SER A 32 -1.097 4.879 1.217 1.00 0.00 H new ATOM 0 HA SER A 32 1.452 5.018 2.643 1.00 0.00 H new ATOM 0 HB2 SER A 32 -0.709 5.866 4.402 1.00 0.00 H new ATOM 0 HB3 SER A 32 0.864 6.595 4.146 1.00 0.00 H new ATOM 0 HG SER A 32 -0.868 8.006 3.523 1.00 0.00 H new ATOM 422 N LEU A 33 0.437 3.351 4.439 1.00 0.00 N ATOM 423 CA LEU A 33 0.098 2.092 5.099 1.00 0.00 C ATOM 424 C LEU A 33 -1.229 2.185 5.848 1.00 0.00 C ATOM 425 O LEU A 33 -1.371 1.653 6.954 1.00 0.00 O ATOM 426 CB LEU A 33 1.198 1.724 6.092 1.00 0.00 C ATOM 427 CG LEU A 33 2.055 0.529 5.699 1.00 0.00 C ATOM 428 CD1 LEU A 33 3.397 0.587 6.404 1.00 0.00 C ATOM 429 CD2 LEU A 33 1.334 -0.770 6.022 1.00 0.00 C ATOM 0 H LEU A 33 1.144 3.898 4.931 1.00 0.00 H new ATOM 0 HA LEU A 33 0.005 1.329 4.327 1.00 0.00 H new ATOM 0 HB2 LEU A 33 1.848 2.588 6.226 1.00 0.00 H new ATOM 0 HB3 LEU A 33 0.738 1.518 7.059 1.00 0.00 H new ATOM 0 HG LEU A 33 2.230 0.565 4.624 1.00 0.00 H new ATOM 0 HD11 LEU A 33 3.998 -0.274 6.113 1.00 0.00 H new ATOM 0 HD12 LEU A 33 3.916 1.504 6.124 1.00 0.00 H new ATOM 0 HD13 LEU A 33 3.242 0.573 7.483 1.00 0.00 H new ATOM 0 HD21 LEU A 33 1.960 -1.615 5.735 1.00 0.00 H new ATOM 0 HD22 LEU A 33 1.130 -0.817 7.092 1.00 0.00 H new ATOM 0 HD23 LEU A 33 0.394 -0.811 5.471 1.00 0.00 H new ATOM 441 N SER A 34 -2.206 2.827 5.236 1.00 0.00 N ATOM 442 CA SER A 34 -3.519 2.962 5.836 1.00 0.00 C ATOM 443 C SER A 34 -4.527 2.075 5.116 1.00 0.00 C ATOM 444 O SER A 34 -5.314 1.371 5.749 1.00 0.00 O ATOM 445 CB SER A 34 -3.961 4.424 5.793 1.00 0.00 C ATOM 446 OG SER A 34 -2.840 5.287 5.648 1.00 0.00 O ATOM 0 H SER A 34 -2.114 3.265 4.319 1.00 0.00 H new ATOM 0 HA SER A 34 -3.467 2.642 6.877 1.00 0.00 H new ATOM 0 HB2 SER A 34 -4.652 4.575 4.964 1.00 0.00 H new ATOM 0 HB3 SER A 34 -4.501 4.672 6.707 1.00 0.00 H new ATOM 0 HG SER A 34 -3.145 6.218 5.621 1.00 0.00 H new ATOM 452 N GLY A 35 -4.488 2.103 3.790 1.00 0.00 N ATOM 453 CA GLY A 35 -5.414 1.318 3.008 1.00 0.00 C ATOM 454 C GLY A 35 -4.735 0.229 2.207 1.00 0.00 C ATOM 455 O GLY A 35 -5.226 -0.156 1.145 1.00 0.00 O ATOM 0 H GLY A 35 -3.829 2.658 3.244 1.00 0.00 H new ATOM 0 HA2 GLY A 35 -6.151 0.867 3.672 1.00 0.00 H new ATOM 0 HA3 GLY A 35 -5.957 1.976 2.329 1.00 0.00 H new ATOM 459 N CYS A 36 -3.614 -0.267 2.720 1.00 0.00 N ATOM 460 CA CYS A 36 -2.863 -1.330 2.064 1.00 0.00 C ATOM 461 C CYS A 36 -3.625 -2.656 2.094 1.00 0.00 C ATOM 462 O CYS A 36 -3.739 -3.293 3.143 1.00 0.00 O ATOM 463 CB CYS A 36 -1.513 -1.515 2.754 1.00 0.00 C ATOM 464 SG CYS A 36 -0.258 -0.289 2.276 1.00 0.00 S ATOM 0 H CYS A 36 -3.203 0.054 3.596 1.00 0.00 H new ATOM 0 HA CYS A 36 -2.717 -1.038 1.024 1.00 0.00 H new ATOM 0 HB2 CYS A 36 -1.659 -1.467 3.833 1.00 0.00 H new ATOM 0 HB3 CYS A 36 -1.135 -2.512 2.528 1.00 0.00 H new ATOM 469 N PRO A 37 -4.098 -3.126 0.930 1.00 0.00 N ATOM 470 CA PRO A 37 -4.744 -4.426 0.825 1.00 0.00 C ATOM 471 C PRO A 37 -3.716 -5.552 0.862 1.00 0.00 C ATOM 472 O PRO A 37 -4.018 -6.676 1.263 1.00 0.00 O ATOM 473 CB PRO A 37 -5.440 -4.364 -0.531 1.00 0.00 C ATOM 474 CG PRO A 37 -4.616 -3.427 -1.346 1.00 0.00 C ATOM 475 CD PRO A 37 -3.981 -2.458 -0.379 1.00 0.00 C ATOM 0 HA PRO A 37 -5.430 -4.629 1.647 1.00 0.00 H new ATOM 0 HB2 PRO A 37 -5.491 -5.350 -0.994 1.00 0.00 H new ATOM 0 HB3 PRO A 37 -6.464 -4.005 -0.433 1.00 0.00 H new ATOM 0 HG2 PRO A 37 -3.855 -3.969 -1.908 1.00 0.00 H new ATOM 0 HG3 PRO A 37 -5.234 -2.900 -2.073 1.00 0.00 H new ATOM 0 HD2 PRO A 37 -2.940 -2.264 -0.636 1.00 0.00 H new ATOM 0 HD3 PRO A 37 -4.495 -1.497 -0.383 1.00 0.00 H new ATOM 483 N ARG A 38 -2.475 -5.208 0.533 1.00 0.00 N ATOM 484 CA ARG A 38 -1.370 -6.148 0.596 1.00 0.00 C ATOM 485 C ARG A 38 -0.451 -5.789 1.754 1.00 0.00 C ATOM 486 O ARG A 38 0.772 -5.813 1.620 1.00 0.00 O ATOM 487 CB ARG A 38 -0.581 -6.136 -0.711 1.00 0.00 C ATOM 488 CG ARG A 38 -1.119 -7.092 -1.761 1.00 0.00 C ATOM 489 CD ARG A 38 -0.685 -6.679 -3.155 1.00 0.00 C ATOM 490 NE ARG A 38 -1.788 -6.741 -4.114 1.00 0.00 N ATOM 491 CZ ARG A 38 -1.661 -6.486 -5.418 1.00 0.00 C ATOM 492 NH1 ARG A 38 -0.470 -6.220 -5.939 1.00 0.00 N ATOM 493 NH2 ARG A 38 -2.727 -6.517 -6.207 1.00 0.00 N ATOM 0 H ARG A 38 -2.212 -4.275 0.217 1.00 0.00 H new ATOM 0 HA ARG A 38 -1.774 -7.148 0.751 1.00 0.00 H new ATOM 0 HB2 ARG A 38 -0.585 -5.125 -1.118 1.00 0.00 H new ATOM 0 HB3 ARG A 38 0.458 -6.390 -0.500 1.00 0.00 H new ATOM 0 HG2 ARG A 38 -0.766 -8.102 -1.552 1.00 0.00 H new ATOM 0 HG3 ARG A 38 -2.207 -7.118 -1.709 1.00 0.00 H new ATOM 0 HD2 ARG A 38 -0.287 -5.665 -3.125 1.00 0.00 H new ATOM 0 HD3 ARG A 38 0.124 -7.329 -3.490 1.00 0.00 H new ATOM 0 HE ARG A 38 -2.712 -6.995 -3.764 1.00 0.00 H new ATOM 0 HH11 ARG A 38 0.357 -6.209 -5.342 1.00 0.00 H new ATOM 0 HH12 ARG A 38 -0.381 -6.026 -6.936 1.00 0.00 H new ATOM 0 HH21 ARG A 38 -3.644 -6.736 -5.817 1.00 0.00 H new ATOM 0 HH22 ARG A 38 -2.630 -6.322 -7.203 1.00 0.00 H new ATOM 507 N ALA A 39 -1.057 -5.399 2.870 1.00 0.00 N ATOM 508 CA ALA A 39 -0.312 -4.960 4.044 1.00 0.00 C ATOM 509 C ALA A 39 0.710 -6.002 4.492 1.00 0.00 C ATOM 510 O ALA A 39 0.535 -7.203 4.264 1.00 0.00 O ATOM 511 CB ALA A 39 -1.266 -4.633 5.183 1.00 0.00 C ATOM 0 H ALA A 39 -2.070 -5.378 2.986 1.00 0.00 H new ATOM 0 HA ALA A 39 0.237 -4.060 3.767 1.00 0.00 H new ATOM 0 HB1 ALA A 39 -0.696 -4.307 6.053 1.00 0.00 H new ATOM 0 HB2 ALA A 39 -1.943 -3.837 4.873 1.00 0.00 H new ATOM 0 HB3 ALA A 39 -1.844 -5.521 5.440 1.00 0.00 H new ATOM 517 N LYS A 40 1.799 -5.498 5.074 1.00 0.00 N ATOM 518 CA LYS A 40 2.917 -6.317 5.543 1.00 0.00 C ATOM 519 C LYS A 40 2.441 -7.585 6.239 1.00 0.00 C ATOM 520 O LYS A 40 1.768 -7.527 7.274 1.00 0.00 O ATOM 521 CB LYS A 40 3.797 -5.509 6.500 1.00 0.00 C ATOM 522 CG LYS A 40 4.740 -4.549 5.795 1.00 0.00 C ATOM 523 CD LYS A 40 4.370 -3.102 6.076 1.00 0.00 C ATOM 524 CE LYS A 40 5.422 -2.410 6.929 1.00 0.00 C ATOM 525 NZ LYS A 40 5.130 -2.531 8.381 1.00 0.00 N ATOM 0 H LYS A 40 1.931 -4.499 5.235 1.00 0.00 H new ATOM 0 HA LYS A 40 3.495 -6.610 4.666 1.00 0.00 H new ATOM 0 HB2 LYS A 40 3.158 -4.944 7.179 1.00 0.00 H new ATOM 0 HB3 LYS A 40 4.382 -6.197 7.111 1.00 0.00 H new ATOM 0 HG2 LYS A 40 5.763 -4.735 6.123 1.00 0.00 H new ATOM 0 HG3 LYS A 40 4.711 -4.731 4.721 1.00 0.00 H new ATOM 0 HD2 LYS A 40 4.255 -2.566 5.134 1.00 0.00 H new ATOM 0 HD3 LYS A 40 3.406 -3.064 6.584 1.00 0.00 H new ATOM 0 HE2 LYS A 40 6.400 -2.842 6.719 1.00 0.00 H new ATOM 0 HE3 LYS A 40 5.474 -1.356 6.656 1.00 0.00 H new ATOM 0 HZ1 LYS A 40 5.871 -2.046 8.926 1.00 0.00 H new ATOM 0 HZ2 LYS A 40 4.208 -2.096 8.587 1.00 0.00 H new ATOM 0 HZ3 LYS A 40 5.106 -3.536 8.648 1.00 0.00 H new ATOM 539 N LYS A 41 2.755 -8.720 5.637 1.00 0.00 N ATOM 540 CA LYS A 41 2.333 -10.008 6.155 1.00 0.00 C ATOM 541 C LYS A 41 3.538 -10.817 6.623 1.00 0.00 C ATOM 542 O LYS A 41 4.582 -10.253 6.947 1.00 0.00 O ATOM 543 CB LYS A 41 1.553 -10.775 5.086 1.00 0.00 C ATOM 544 CG LYS A 41 0.156 -11.171 5.526 1.00 0.00 C ATOM 545 CD LYS A 41 -0.905 -10.351 4.814 1.00 0.00 C ATOM 546 CE LYS A 41 -1.937 -9.800 5.785 1.00 0.00 C ATOM 547 NZ LYS A 41 -2.555 -10.870 6.615 1.00 0.00 N ATOM 0 H LYS A 41 3.306 -8.774 4.781 1.00 0.00 H new ATOM 0 HA LYS A 41 1.680 -9.843 7.012 1.00 0.00 H new ATOM 0 HB2 LYS A 41 1.483 -10.161 4.188 1.00 0.00 H new ATOM 0 HB3 LYS A 41 2.109 -11.673 4.816 1.00 0.00 H new ATOM 0 HG2 LYS A 41 -0.004 -12.230 5.323 1.00 0.00 H new ATOM 0 HG3 LYS A 41 0.060 -11.035 6.603 1.00 0.00 H new ATOM 0 HD2 LYS A 41 -0.431 -9.527 4.281 1.00 0.00 H new ATOM 0 HD3 LYS A 41 -1.402 -10.970 4.067 1.00 0.00 H new ATOM 0 HE2 LYS A 41 -1.465 -9.065 6.436 1.00 0.00 H new ATOM 0 HE3 LYS A 41 -2.716 -9.279 5.228 1.00 0.00 H new ATOM 0 HZ1 LYS A 41 -3.481 -10.549 6.962 1.00 0.00 H new ATOM 0 HZ2 LYS A 41 -2.679 -11.728 6.040 1.00 0.00 H new ATOM 0 HZ3 LYS A 41 -1.937 -11.082 7.424 1.00 0.00 H new ATOM 561 N SER A 42 3.370 -12.127 6.707 1.00 0.00 N ATOM 562 CA SER A 42 4.407 -13.016 7.210 1.00 0.00 C ATOM 563 C SER A 42 5.665 -12.988 6.339 1.00 0.00 C ATOM 564 O SER A 42 6.773 -13.183 6.835 1.00 0.00 O ATOM 565 CB SER A 42 3.847 -14.434 7.286 1.00 0.00 C ATOM 566 OG SER A 42 2.450 -14.431 7.025 1.00 0.00 O ATOM 0 H SER A 42 2.512 -12.604 6.429 1.00 0.00 H new ATOM 0 HA SER A 42 4.702 -12.672 8.201 1.00 0.00 H new ATOM 0 HB2 SER A 42 4.357 -15.072 6.564 1.00 0.00 H new ATOM 0 HB3 SER A 42 4.038 -14.854 8.273 1.00 0.00 H new ATOM 0 HG SER A 42 2.298 -14.447 6.057 1.00 0.00 H new ATOM 572 N GLY A 43 5.493 -12.785 5.037 1.00 0.00 N ATOM 573 CA GLY A 43 6.629 -12.780 4.134 1.00 0.00 C ATOM 574 C GLY A 43 7.096 -11.380 3.798 1.00 0.00 C ATOM 575 O GLY A 43 8.222 -11.187 3.335 1.00 0.00 O ATOM 0 H GLY A 43 4.589 -12.624 4.592 1.00 0.00 H new ATOM 0 HA2 GLY A 43 7.451 -13.335 4.586 1.00 0.00 H new ATOM 0 HA3 GLY A 43 6.361 -13.300 3.215 1.00 0.00 H new ATOM 579 N LEU A 44 6.242 -10.400 4.040 1.00 0.00 N ATOM 580 CA LEU A 44 6.579 -9.013 3.758 1.00 0.00 C ATOM 581 C LEU A 44 6.927 -8.269 5.039 1.00 0.00 C ATOM 582 O LEU A 44 6.114 -7.505 5.556 1.00 0.00 O ATOM 583 CB LEU A 44 5.422 -8.299 3.050 1.00 0.00 C ATOM 584 CG LEU A 44 4.488 -9.199 2.240 1.00 0.00 C ATOM 585 CD1 LEU A 44 3.134 -8.530 2.054 1.00 0.00 C ATOM 586 CD2 LEU A 44 5.103 -9.535 0.891 1.00 0.00 C ATOM 0 H LEU A 44 5.310 -10.538 4.431 1.00 0.00 H new ATOM 0 HA LEU A 44 7.448 -9.015 3.100 1.00 0.00 H new ATOM 0 HB2 LEU A 44 4.831 -7.772 3.799 1.00 0.00 H new ATOM 0 HB3 LEU A 44 5.838 -7.544 2.383 1.00 0.00 H new ATOM 0 HG LEU A 44 4.344 -10.128 2.792 1.00 0.00 H new ATOM 0 HD11 LEU A 44 2.481 -9.184 1.475 1.00 0.00 H new ATOM 0 HD12 LEU A 44 2.685 -8.340 3.029 1.00 0.00 H new ATOM 0 HD13 LEU A 44 3.264 -7.586 1.524 1.00 0.00 H new ATOM 0 HD21 LEU A 44 4.423 -10.176 0.330 1.00 0.00 H new ATOM 0 HD22 LEU A 44 5.279 -8.616 0.332 1.00 0.00 H new ATOM 0 HD23 LEU A 44 6.049 -10.054 1.042 1.00 0.00 H new ATOM 598 N ARG A 45 8.143 -8.495 5.531 1.00 0.00 N ATOM 599 CA ARG A 45 8.634 -7.847 6.744 1.00 0.00 C ATOM 600 C ARG A 45 7.686 -8.070 7.918 1.00 0.00 C ATOM 601 O ARG A 45 7.074 -7.128 8.426 1.00 0.00 O ATOM 602 CB ARG A 45 8.841 -6.346 6.511 1.00 0.00 C ATOM 603 CG ARG A 45 9.839 -5.710 7.469 1.00 0.00 C ATOM 604 CD ARG A 45 11.275 -5.985 7.054 1.00 0.00 C ATOM 605 NE ARG A 45 11.464 -5.857 5.612 1.00 0.00 N ATOM 606 CZ ARG A 45 12.020 -6.794 4.843 1.00 0.00 C ATOM 607 NH1 ARG A 45 12.505 -7.907 5.384 1.00 0.00 N ATOM 608 NH2 ARG A 45 12.103 -6.608 3.533 1.00 0.00 N ATOM 0 H ARG A 45 8.814 -9.131 5.101 1.00 0.00 H new ATOM 0 HA ARG A 45 9.593 -8.301 6.992 1.00 0.00 H new ATOM 0 HB2 ARG A 45 9.183 -6.190 5.488 1.00 0.00 H new ATOM 0 HB3 ARG A 45 7.882 -5.837 6.608 1.00 0.00 H new ATOM 0 HG2 ARG A 45 9.671 -4.634 7.506 1.00 0.00 H new ATOM 0 HG3 ARG A 45 9.672 -6.094 8.475 1.00 0.00 H new ATOM 0 HD2 ARG A 45 11.940 -5.292 7.569 1.00 0.00 H new ATOM 0 HD3 ARG A 45 11.557 -6.990 7.368 1.00 0.00 H new ATOM 0 HE ARG A 45 11.151 -4.996 5.164 1.00 0.00 H new ATOM 0 HH11 ARG A 45 12.453 -8.048 6.393 1.00 0.00 H new ATOM 0 HH12 ARG A 45 12.929 -8.620 4.790 1.00 0.00 H new ATOM 0 HH21 ARG A 45 11.742 -5.750 3.116 1.00 0.00 H new ATOM 0 HH22 ARG A 45 12.528 -7.323 2.942 1.00 0.00 H new ATOM 622 N VAL A 46 7.601 -9.312 8.370 1.00 0.00 N ATOM 623 CA VAL A 46 6.774 -9.644 9.516 1.00 0.00 C ATOM 624 C VAL A 46 7.363 -9.023 10.784 1.00 0.00 C ATOM 625 O VAL A 46 6.585 -8.673 11.695 1.00 0.00 O ATOM 626 CB VAL A 46 6.615 -11.176 9.686 1.00 0.00 C ATOM 627 CG1 VAL A 46 7.925 -11.825 10.099 1.00 0.00 C ATOM 628 CG2 VAL A 46 5.521 -11.499 10.690 1.00 0.00 C ATOM 629 OXT VAL A 46 8.600 -8.823 10.830 1.00 0.00 O ATOM 0 H VAL A 46 8.095 -10.105 7.960 1.00 0.00 H new ATOM 0 HA VAL A 46 5.780 -9.231 9.342 1.00 0.00 H new ATOM 0 HB VAL A 46 6.327 -11.586 8.718 1.00 0.00 H new ATOM 0 HG11 VAL A 46 7.780 -12.900 10.210 1.00 0.00 H new ATOM 0 HG12 VAL A 46 8.680 -11.638 9.336 1.00 0.00 H new ATOM 0 HG13 VAL A 46 8.256 -11.404 11.048 1.00 0.00 H new ATOM 0 HG21 VAL A 46 5.428 -12.580 10.792 1.00 0.00 H new ATOM 0 HG22 VAL A 46 5.774 -11.064 11.657 1.00 0.00 H new ATOM 0 HG23 VAL A 46 4.574 -11.085 10.342 1.00 0.00 H new TER 639 VAL A 46 HETATM 640 ZN ZN A 47 -0.300 -0.167 -0.010 1.00 0.00 ZN