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 22 HIS : no HE2:sc= -2.35! X(o=-3.1!,f=-2.7) USER MOD Set 1.2: A 24 THR OG1 : rot -150:sc= -0.786 USER MOD Set 2.1: A 14 THR OG1 : rot 164:sc= 1.19 USER MOD Set 2.2: A 40 LYS NZ :NH3+ -106:sc= 0.882 (180deg=0.0386) 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) USER MOD Single : A 7 SER OG : rot 180:sc= 0 USER MOD Single : A 11 LYS NZ :NH3+ 162:sc= 2.98 (180deg=2.56) USER MOD Single : A 20 SER OG : rot 117:sc= 1.24 USER MOD Single : A 26 ASN : amide:sc= -0.285 X(o=-0.28,f=-0.22) USER MOD Single : A 27 TYR OH : rot 180:sc= 0 USER MOD Single : A 29 SER OG : rot 180:sc= -0.0146 USER MOD Single : A 32 SER OG : rot 180:sc= 0 USER MOD Single : A 34 SER OG : rot 180:sc= 0.0147 USER MOD Single : A 41 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 42 SER OG : rot 180:sc= 0.0323 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 20.071 18.558 6.299 1.00 0.00 N ATOM 2 CA GLY A 1 21.046 17.785 5.499 1.00 0.00 C ATOM 3 C GLY A 1 20.366 16.777 4.600 1.00 0.00 C ATOM 4 O GLY A 1 19.447 17.119 3.855 1.00 0.00 O ATOM 0 H1 GLY A 1 20.578 19.238 6.902 1.00 0.00 H new ATOM 0 H2 GLY A 1 19.429 19.071 5.662 1.00 0.00 H new ATOM 0 H3 GLY A 1 19.520 17.909 6.897 1.00 0.00 H new ATOM 0 HA2 GLY A 1 21.641 18.468 4.893 1.00 0.00 H new ATOM 0 HA3 GLY A 1 21.735 17.269 6.167 1.00 0.00 H new ATOM 10 N SER A 2 20.793 15.529 4.687 1.00 0.00 N ATOM 11 CA SER A 2 20.229 14.467 3.868 1.00 0.00 C ATOM 12 C SER A 2 19.446 13.470 4.725 1.00 0.00 C ATOM 13 O SER A 2 19.440 12.268 4.452 1.00 0.00 O ATOM 14 CB SER A 2 21.349 13.754 3.109 1.00 0.00 C ATOM 15 OG SER A 2 22.578 14.451 3.250 1.00 0.00 O ATOM 0 H SER A 2 21.532 15.224 5.320 1.00 0.00 H new ATOM 0 HA SER A 2 19.535 14.909 3.153 1.00 0.00 H new ATOM 0 HB2 SER A 2 21.458 12.736 3.484 1.00 0.00 H new ATOM 0 HB3 SER A 2 21.088 13.678 2.053 1.00 0.00 H new ATOM 0 HG SER A 2 23.281 13.977 2.758 1.00 0.00 H new ATOM 21 N MET A 3 18.760 13.977 5.741 1.00 0.00 N ATOM 22 CA MET A 3 17.956 13.131 6.617 1.00 0.00 C ATOM 23 C MET A 3 16.478 13.246 6.257 1.00 0.00 C ATOM 24 O MET A 3 15.600 12.812 7.008 1.00 0.00 O ATOM 25 CB MET A 3 18.173 13.515 8.081 1.00 0.00 C ATOM 26 CG MET A 3 18.329 12.321 9.007 1.00 0.00 C ATOM 27 SD MET A 3 16.880 12.049 10.049 1.00 0.00 S ATOM 28 CE MET A 3 17.560 10.961 11.296 1.00 0.00 C ATOM 0 H MET A 3 18.743 14.969 5.980 1.00 0.00 H new ATOM 0 HA MET A 3 18.271 12.097 6.479 1.00 0.00 H new ATOM 0 HB2 MET A 3 19.062 14.141 8.156 1.00 0.00 H new ATOM 0 HB3 MET A 3 17.330 14.118 8.418 1.00 0.00 H new ATOM 0 HG2 MET A 3 18.515 11.427 8.412 1.00 0.00 H new ATOM 0 HG3 MET A 3 19.203 12.470 9.640 1.00 0.00 H new ATOM 0 HE1 MET A 3 16.783 10.702 12.016 1.00 0.00 H new ATOM 0 HE2 MET A 3 17.933 10.053 10.822 1.00 0.00 H new ATOM 0 HE3 MET A 3 18.379 11.464 11.811 1.00 0.00 H new ATOM 38 N ALA A 4 16.211 13.800 5.084 1.00 0.00 N ATOM 39 CA ALA A 4 14.850 13.933 4.596 1.00 0.00 C ATOM 40 C ALA A 4 14.514 12.783 3.660 1.00 0.00 C ATOM 41 O ALA A 4 14.960 12.751 2.512 1.00 0.00 O ATOM 42 CB ALA A 4 14.663 15.269 3.894 1.00 0.00 C ATOM 0 H ALA A 4 16.923 14.165 4.452 1.00 0.00 H new ATOM 0 HA ALA A 4 14.169 13.898 5.446 1.00 0.00 H new ATOM 0 HB1 ALA A 4 13.637 15.351 3.535 1.00 0.00 H new ATOM 0 HB2 ALA A 4 14.868 16.079 4.593 1.00 0.00 H new ATOM 0 HB3 ALA A 4 15.349 15.336 3.050 1.00 0.00 H new ATOM 48 N ALA A 5 13.751 11.831 4.164 1.00 0.00 N ATOM 49 CA ALA A 5 13.363 10.668 3.382 1.00 0.00 C ATOM 50 C ALA A 5 11.862 10.676 3.133 1.00 0.00 C ATOM 51 O ALA A 5 11.160 9.711 3.436 1.00 0.00 O ATOM 52 CB ALA A 5 13.791 9.387 4.083 1.00 0.00 C ATOM 0 H ALA A 5 13.385 11.839 5.116 1.00 0.00 H new ATOM 0 HA ALA A 5 13.869 10.711 2.418 1.00 0.00 H new ATOM 0 HB1 ALA A 5 13.492 8.527 3.484 1.00 0.00 H new ATOM 0 HB2 ALA A 5 14.874 9.385 4.207 1.00 0.00 H new ATOM 0 HB3 ALA A 5 13.314 9.331 5.061 1.00 0.00 H new ATOM 58 N HIS A 6 11.374 11.774 2.579 1.00 0.00 N ATOM 59 CA HIS A 6 9.962 11.902 2.259 1.00 0.00 C ATOM 60 C HIS A 6 9.797 12.254 0.785 1.00 0.00 C ATOM 61 O HIS A 6 10.706 12.011 -0.010 1.00 0.00 O ATOM 62 CB HIS A 6 9.301 12.958 3.151 1.00 0.00 C ATOM 63 CG HIS A 6 8.164 12.420 3.968 1.00 0.00 C ATOM 64 ND1 HIS A 6 8.341 11.561 5.030 1.00 0.00 N ATOM 65 CD2 HIS A 6 6.828 12.618 3.868 1.00 0.00 C ATOM 66 CE1 HIS A 6 7.167 11.254 5.546 1.00 0.00 C ATOM 67 NE2 HIS A 6 6.232 11.883 4.861 1.00 0.00 N ATOM 0 H HIS A 6 11.936 12.591 2.341 1.00 0.00 H new ATOM 0 HA HIS A 6 9.467 10.949 2.448 1.00 0.00 H new ATOM 0 HB2 HIS A 6 10.052 13.380 3.820 1.00 0.00 H new ATOM 0 HB3 HIS A 6 8.936 13.774 2.527 1.00 0.00 H new ATOM 0 HD2 HIS A 6 6.325 13.239 3.141 1.00 0.00 H new ATOM 0 HE1 HIS A 6 6.999 10.598 6.388 1.00 0.00 H new ATOM 0 HE2 HIS A 6 5.229 11.831 5.040 1.00 0.00 H new ATOM 76 N SER A 7 8.629 12.785 0.420 1.00 0.00 N ATOM 77 CA SER A 7 8.321 13.116 -0.971 1.00 0.00 C ATOM 78 C SER A 7 8.250 11.844 -1.819 1.00 0.00 C ATOM 79 O SER A 7 8.393 10.737 -1.287 1.00 0.00 O ATOM 80 CB SER A 7 9.356 14.097 -1.531 1.00 0.00 C ATOM 81 OG SER A 7 9.700 15.075 -0.558 1.00 0.00 O ATOM 0 H SER A 7 7.876 12.996 1.075 1.00 0.00 H new ATOM 0 HA SER A 7 7.345 13.601 -1.007 1.00 0.00 H new ATOM 0 HB2 SER A 7 10.249 13.554 -1.839 1.00 0.00 H new ATOM 0 HB3 SER A 7 8.957 14.586 -2.420 1.00 0.00 H new ATOM 0 HG SER A 7 10.363 15.691 -0.934 1.00 0.00 H new ATOM 87 N ALA A 8 7.910 11.996 -3.101 1.00 0.00 N ATOM 88 CA ALA A 8 7.691 10.853 -3.986 1.00 0.00 C ATOM 89 C ALA A 8 6.675 9.901 -3.369 1.00 0.00 C ATOM 90 O ALA A 8 6.924 8.702 -3.218 1.00 0.00 O ATOM 91 CB ALA A 8 8.998 10.134 -4.277 1.00 0.00 C ATOM 0 H ALA A 8 7.780 12.903 -3.549 1.00 0.00 H new ATOM 0 HA ALA A 8 7.295 11.219 -4.933 1.00 0.00 H new ATOM 0 HB1 ALA A 8 8.809 9.288 -4.937 1.00 0.00 H new ATOM 0 HB2 ALA A 8 9.692 10.822 -4.759 1.00 0.00 H new ATOM 0 HB3 ALA A 8 9.432 9.776 -3.343 1.00 0.00 H new ATOM 97 N ASP A 9 5.589 10.477 -2.895 1.00 0.00 N ATOM 98 CA ASP A 9 4.564 9.738 -2.167 1.00 0.00 C ATOM 99 C ASP A 9 3.504 9.220 -3.125 1.00 0.00 C ATOM 100 O ASP A 9 2.321 9.512 -2.984 1.00 0.00 O ATOM 101 CB ASP A 9 3.931 10.651 -1.114 1.00 0.00 C ATOM 102 CG ASP A 9 3.469 9.909 0.120 1.00 0.00 C ATOM 103 OD1 ASP A 9 4.308 9.240 0.764 1.00 0.00 O ATOM 104 OD2 ASP A 9 2.282 10.020 0.478 1.00 0.00 O ATOM 0 H ASP A 9 5.387 11.471 -3.001 1.00 0.00 H new ATOM 0 HA ASP A 9 5.022 8.882 -1.671 1.00 0.00 H new ATOM 0 HB2 ASP A 9 4.654 11.413 -0.822 1.00 0.00 H new ATOM 0 HB3 ASP A 9 3.081 11.170 -1.557 1.00 0.00 H new ATOM 109 N LEU A 10 3.939 8.422 -4.085 1.00 0.00 N ATOM 110 CA LEU A 10 3.028 7.791 -5.022 1.00 0.00 C ATOM 111 C LEU A 10 2.789 6.360 -4.594 1.00 0.00 C ATOM 112 O LEU A 10 1.654 5.888 -4.544 1.00 0.00 O ATOM 113 CB LEU A 10 3.591 7.846 -6.440 1.00 0.00 C ATOM 114 CG LEU A 10 3.751 9.256 -7.004 1.00 0.00 C ATOM 115 CD1 LEU A 10 4.816 9.280 -8.088 1.00 0.00 C ATOM 116 CD2 LEU A 10 2.424 9.765 -7.543 1.00 0.00 C ATOM 0 H LEU A 10 4.922 8.196 -4.236 1.00 0.00 H new ATOM 0 HA LEU A 10 2.080 8.328 -5.022 1.00 0.00 H new ATOM 0 HB2 LEU A 10 4.562 7.352 -6.451 1.00 0.00 H new ATOM 0 HB3 LEU A 10 2.936 7.277 -7.100 1.00 0.00 H new ATOM 0 HG LEU A 10 4.071 9.917 -6.198 1.00 0.00 H new ATOM 0 HD11 LEU A 10 4.916 10.293 -8.478 1.00 0.00 H new ATOM 0 HD12 LEU A 10 5.769 8.957 -7.669 1.00 0.00 H new ATOM 0 HD13 LEU A 10 4.528 8.607 -8.896 1.00 0.00 H new ATOM 0 HD21 LEU A 10 2.555 10.771 -7.941 1.00 0.00 H new ATOM 0 HD22 LEU A 10 2.075 9.103 -8.336 1.00 0.00 H new ATOM 0 HD23 LEU A 10 1.689 9.786 -6.739 1.00 0.00 H new ATOM 128 N LYS A 11 3.858 5.707 -4.192 1.00 0.00 N ATOM 129 CA LYS A 11 3.775 4.375 -3.687 1.00 0.00 C ATOM 130 C LYS A 11 3.933 4.358 -2.185 1.00 0.00 C ATOM 131 O LYS A 11 4.869 4.929 -1.625 1.00 0.00 O ATOM 132 CB LYS A 11 4.822 3.491 -4.339 1.00 0.00 C ATOM 133 CG LYS A 11 4.203 2.373 -5.145 1.00 0.00 C ATOM 134 CD LYS A 11 3.372 1.454 -4.263 1.00 0.00 C ATOM 135 CE LYS A 11 4.211 0.351 -3.636 1.00 0.00 C ATOM 136 NZ LYS A 11 4.201 0.407 -2.148 1.00 0.00 N ATOM 0 H LYS A 11 4.802 6.093 -4.210 1.00 0.00 H new ATOM 0 HA LYS A 11 2.788 3.982 -3.931 1.00 0.00 H new ATOM 0 HB2 LYS A 11 5.454 4.097 -4.988 1.00 0.00 H new ATOM 0 HB3 LYS A 11 5.468 3.068 -3.570 1.00 0.00 H new ATOM 0 HG2 LYS A 11 3.575 2.792 -5.931 1.00 0.00 H new ATOM 0 HG3 LYS A 11 4.988 1.798 -5.637 1.00 0.00 H new ATOM 0 HD2 LYS A 11 2.897 2.040 -3.476 1.00 0.00 H new ATOM 0 HD3 LYS A 11 2.573 1.009 -4.855 1.00 0.00 H new ATOM 0 HE2 LYS A 11 3.835 -0.618 -3.963 1.00 0.00 H new ATOM 0 HE3 LYS A 11 5.238 0.432 -3.993 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 4.515 -0.507 -1.764 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 4.844 1.158 -1.825 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 3.237 0.610 -1.815 1.00 0.00 H new ATOM 150 N CYS A 12 2.981 3.709 -1.563 1.00 0.00 N ATOM 151 CA CYS A 12 2.927 3.528 -0.125 1.00 0.00 C ATOM 152 C CYS A 12 4.213 2.878 0.406 1.00 0.00 C ATOM 153 O CYS A 12 5.029 2.369 -0.366 1.00 0.00 O ATOM 154 CB CYS A 12 1.718 2.648 0.185 1.00 0.00 C ATOM 155 SG CYS A 12 1.803 1.009 -0.604 1.00 0.00 S ATOM 0 H CYS A 12 2.197 3.278 -2.053 1.00 0.00 H new ATOM 0 HA CYS A 12 2.835 4.497 0.365 1.00 0.00 H new ATOM 0 HB2 CYS A 12 1.637 2.521 1.264 1.00 0.00 H new ATOM 0 HB3 CYS A 12 0.812 3.157 -0.145 1.00 0.00 H new ATOM 160 N PRO A 13 4.418 2.901 1.730 1.00 0.00 N ATOM 161 CA PRO A 13 5.621 2.336 2.358 1.00 0.00 C ATOM 162 C PRO A 13 5.725 0.815 2.203 1.00 0.00 C ATOM 163 O PRO A 13 6.820 0.254 2.264 1.00 0.00 O ATOM 164 CB PRO A 13 5.451 2.707 3.835 1.00 0.00 C ATOM 165 CG PRO A 13 3.992 2.915 4.010 1.00 0.00 C ATOM 166 CD PRO A 13 3.520 3.514 2.722 1.00 0.00 C ATOM 0 HA PRO A 13 6.531 2.723 1.898 1.00 0.00 H new ATOM 0 HB2 PRO A 13 5.818 1.914 4.486 1.00 0.00 H new ATOM 0 HB3 PRO A 13 6.011 3.608 4.083 1.00 0.00 H new ATOM 0 HG2 PRO A 13 3.483 1.974 4.216 1.00 0.00 H new ATOM 0 HG3 PRO A 13 3.787 3.578 4.850 1.00 0.00 H new ATOM 0 HD2 PRO A 13 2.475 3.276 2.524 1.00 0.00 H new ATOM 0 HD3 PRO A 13 3.604 4.601 2.727 1.00 0.00 H new ATOM 174 N THR A 14 4.579 0.154 2.093 1.00 0.00 N ATOM 175 CA THR A 14 4.522 -1.305 2.032 1.00 0.00 C ATOM 176 C THR A 14 5.177 -1.863 0.766 1.00 0.00 C ATOM 177 O THR A 14 4.752 -1.572 -0.353 1.00 0.00 O ATOM 178 CB THR A 14 3.067 -1.799 2.110 1.00 0.00 C ATOM 179 OG1 THR A 14 2.386 -1.122 3.174 1.00 0.00 O ATOM 180 CG2 THR A 14 3.012 -3.301 2.342 1.00 0.00 C ATOM 0 H THR A 14 3.667 0.609 2.044 1.00 0.00 H new ATOM 0 HA THR A 14 5.083 -1.671 2.892 1.00 0.00 H new ATOM 0 HB THR A 14 2.578 -1.581 1.160 1.00 0.00 H new ATOM 0 HG1 THR A 14 1.418 -1.236 3.068 1.00 0.00 H new ATOM 0 HG21 THR A 14 1.972 -3.623 2.393 1.00 0.00 H new ATOM 0 HG22 THR A 14 3.511 -3.815 1.520 1.00 0.00 H new ATOM 0 HG23 THR A 14 3.513 -3.543 3.279 1.00 0.00 H new ATOM 188 N PRO A 15 6.249 -2.656 0.934 1.00 0.00 N ATOM 189 CA PRO A 15 7.006 -3.228 -0.183 1.00 0.00 C ATOM 190 C PRO A 15 6.248 -4.350 -0.894 1.00 0.00 C ATOM 191 O PRO A 15 6.365 -4.515 -2.107 1.00 0.00 O ATOM 192 CB PRO A 15 8.272 -3.787 0.483 1.00 0.00 C ATOM 193 CG PRO A 15 8.306 -3.160 1.830 1.00 0.00 C ATOM 194 CD PRO A 15 6.871 -2.988 2.221 1.00 0.00 C ATOM 0 HA PRO A 15 7.204 -2.483 -0.953 1.00 0.00 H new ATOM 0 HB2 PRO A 15 8.233 -4.874 0.554 1.00 0.00 H new ATOM 0 HB3 PRO A 15 9.164 -3.537 -0.092 1.00 0.00 H new ATOM 0 HG2 PRO A 15 8.836 -3.790 2.544 1.00 0.00 H new ATOM 0 HG3 PRO A 15 8.825 -2.202 1.805 1.00 0.00 H new ATOM 0 HD2 PRO A 15 6.453 -3.896 2.655 1.00 0.00 H new ATOM 0 HD3 PRO A 15 6.739 -2.194 2.956 1.00 0.00 H new ATOM 202 N GLY A 16 5.489 -5.130 -0.129 1.00 0.00 N ATOM 203 CA GLY A 16 4.759 -6.249 -0.694 1.00 0.00 C ATOM 204 C GLY A 16 3.421 -5.839 -1.275 1.00 0.00 C ATOM 205 O GLY A 16 2.652 -6.678 -1.744 1.00 0.00 O ATOM 0 H GLY A 16 5.367 -5.005 0.876 1.00 0.00 H new ATOM 0 HA2 GLY A 16 5.362 -6.715 -1.474 1.00 0.00 H new ATOM 0 HA3 GLY A 16 4.600 -7.001 0.078 1.00 0.00 H new ATOM 209 N CYS A 17 3.143 -4.547 -1.232 1.00 0.00 N ATOM 210 CA CYS A 17 1.896 -4.009 -1.742 1.00 0.00 C ATOM 211 C CYS A 17 1.981 -3.766 -3.244 1.00 0.00 C ATOM 212 O CYS A 17 2.995 -4.056 -3.880 1.00 0.00 O ATOM 213 CB CYS A 17 1.596 -2.697 -1.028 1.00 0.00 C ATOM 214 SG CYS A 17 -0.125 -2.110 -1.145 1.00 0.00 S ATOM 0 H CYS A 17 3.773 -3.845 -0.844 1.00 0.00 H new ATOM 0 HA CYS A 17 1.099 -4.730 -1.559 1.00 0.00 H new ATOM 0 HB2 CYS A 17 1.851 -2.811 0.026 1.00 0.00 H new ATOM 0 HB3 CYS A 17 2.252 -1.926 -1.433 1.00 0.00 H new ATOM 219 N ASP A 18 0.949 -3.138 -3.775 1.00 0.00 N ATOM 220 CA ASP A 18 0.930 -2.735 -5.172 1.00 0.00 C ATOM 221 C ASP A 18 0.642 -1.240 -5.276 1.00 0.00 C ATOM 222 O ASP A 18 1.022 -0.587 -6.249 1.00 0.00 O ATOM 223 CB ASP A 18 -0.108 -3.547 -5.953 1.00 0.00 C ATOM 224 CG ASP A 18 -1.472 -2.892 -5.996 1.00 0.00 C ATOM 225 OD1 ASP A 18 -2.044 -2.631 -4.918 1.00 0.00 O ATOM 226 OD2 ASP A 18 -1.975 -2.633 -7.107 1.00 0.00 O ATOM 0 H ASP A 18 0.105 -2.893 -3.256 1.00 0.00 H new ATOM 0 HA ASP A 18 1.908 -2.933 -5.611 1.00 0.00 H new ATOM 0 HB2 ASP A 18 0.249 -3.695 -6.972 1.00 0.00 H new ATOM 0 HB3 ASP A 18 -0.201 -4.535 -5.501 1.00 0.00 H new ATOM 231 N GLY A 19 0.061 -0.685 -4.216 1.00 0.00 N ATOM 232 CA GLY A 19 -0.163 0.746 -4.153 1.00 0.00 C ATOM 233 C GLY A 19 -1.538 1.165 -4.638 1.00 0.00 C ATOM 234 O GLY A 19 -1.862 2.355 -4.642 1.00 0.00 O ATOM 0 H GLY A 19 -0.259 -1.204 -3.398 1.00 0.00 H new ATOM 0 HA2 GLY A 19 -0.031 1.081 -3.124 1.00 0.00 H new ATOM 0 HA3 GLY A 19 0.595 1.251 -4.752 1.00 0.00 H new ATOM 238 N SER A 20 -2.358 0.203 -5.028 1.00 0.00 N ATOM 239 CA SER A 20 -3.695 0.505 -5.514 1.00 0.00 C ATOM 240 C SER A 20 -4.754 -0.112 -4.608 1.00 0.00 C ATOM 241 O SER A 20 -4.490 -1.084 -3.903 1.00 0.00 O ATOM 242 CB SER A 20 -3.861 -0.002 -6.947 1.00 0.00 C ATOM 243 OG SER A 20 -2.603 -0.151 -7.586 1.00 0.00 O ATOM 0 H SER A 20 -2.123 -0.790 -5.018 1.00 0.00 H new ATOM 0 HA SER A 20 -3.828 1.587 -5.504 1.00 0.00 H new ATOM 0 HB2 SER A 20 -4.384 -0.958 -6.939 1.00 0.00 H new ATOM 0 HB3 SER A 20 -4.479 0.695 -7.513 1.00 0.00 H new ATOM 0 HG SER A 20 -2.461 -1.094 -7.813 1.00 0.00 H new ATOM 249 N GLY A 21 -5.951 0.460 -4.640 1.00 0.00 N ATOM 250 CA GLY A 21 -7.057 -0.051 -3.854 1.00 0.00 C ATOM 251 C GLY A 21 -6.871 0.138 -2.361 1.00 0.00 C ATOM 252 O GLY A 21 -5.958 0.832 -1.923 1.00 0.00 O ATOM 0 H GLY A 21 -6.177 1.279 -5.204 1.00 0.00 H new ATOM 0 HA2 GLY A 21 -7.975 0.448 -4.165 1.00 0.00 H new ATOM 0 HA3 GLY A 21 -7.184 -1.113 -4.066 1.00 0.00 H new ATOM 256 N HIS A 22 -7.722 -0.519 -1.592 1.00 0.00 N ATOM 257 CA HIS A 22 -7.665 -0.523 -0.133 1.00 0.00 C ATOM 258 C HIS A 22 -8.140 -1.869 0.390 1.00 0.00 C ATOM 259 O HIS A 22 -8.996 -2.500 -0.234 1.00 0.00 O ATOM 260 CB HIS A 22 -8.549 0.579 0.473 1.00 0.00 C ATOM 261 CG HIS A 22 -7.847 1.856 0.824 1.00 0.00 C ATOM 262 ND1 HIS A 22 -8.101 2.539 1.993 1.00 0.00 N ATOM 263 CD2 HIS A 22 -6.918 2.585 0.168 1.00 0.00 C ATOM 264 CE1 HIS A 22 -7.360 3.625 2.038 1.00 0.00 C ATOM 265 NE2 HIS A 22 -6.631 3.683 0.941 1.00 0.00 N ATOM 0 H HIS A 22 -8.489 -1.077 -1.968 1.00 0.00 H new ATOM 0 HA HIS A 22 -6.631 -0.338 0.158 1.00 0.00 H new ATOM 0 HB2 HIS A 22 -9.348 0.807 -0.232 1.00 0.00 H new ATOM 0 HB3 HIS A 22 -9.021 0.186 1.373 1.00 0.00 H new ATOM 0 HD1 HIS A 22 -8.762 2.247 2.713 1.00 0.00 H new ATOM 0 HD2 HIS A 22 -6.480 2.347 -0.790 1.00 0.00 H new ATOM 0 HE1 HIS A 22 -7.350 4.348 2.840 1.00 0.00 H new ATOM 274 N ILE A 23 -7.668 -2.261 1.576 1.00 0.00 N ATOM 275 CA ILE A 23 -8.158 -3.479 2.230 1.00 0.00 C ATOM 276 C ILE A 23 -9.649 -3.308 2.501 1.00 0.00 C ATOM 277 O ILE A 23 -10.439 -4.253 2.427 1.00 0.00 O ATOM 278 CB ILE A 23 -7.375 -3.777 3.539 1.00 0.00 C ATOM 279 CG1 ILE A 23 -6.728 -5.165 3.472 1.00 0.00 C ATOM 280 CG2 ILE A 23 -8.258 -3.664 4.776 1.00 0.00 C ATOM 281 CD1 ILE A 23 -7.721 -6.307 3.418 1.00 0.00 C ATOM 0 H ILE A 23 -6.952 -1.758 2.101 1.00 0.00 H new ATOM 0 HA ILE A 23 -7.999 -4.336 1.575 1.00 0.00 H new ATOM 0 HB ILE A 23 -6.594 -3.022 3.627 1.00 0.00 H new ATOM 0 HG12 ILE A 23 -6.087 -5.213 2.592 1.00 0.00 H new ATOM 0 HG13 ILE A 23 -6.085 -5.297 4.342 1.00 0.00 H new ATOM 0 HG21 ILE A 23 -7.667 -3.881 5.666 1.00 0.00 H new ATOM 0 HG22 ILE A 23 -8.660 -2.653 4.845 1.00 0.00 H new ATOM 0 HG23 ILE A 23 -9.079 -4.377 4.703 1.00 0.00 H new ATOM 0 HD11 ILE A 23 -7.184 -7.254 3.372 1.00 0.00 H new ATOM 0 HD12 ILE A 23 -8.347 -6.287 4.310 1.00 0.00 H new ATOM 0 HD13 ILE A 23 -8.348 -6.202 2.533 1.00 0.00 H new ATOM 293 N THR A 24 -10.010 -2.042 2.580 1.00 0.00 N ATOM 294 CA THR A 24 -11.377 -1.586 2.614 1.00 0.00 C ATOM 295 C THR A 24 -12.209 -2.165 1.471 1.00 0.00 C ATOM 296 O THR A 24 -13.293 -2.710 1.680 1.00 0.00 O ATOM 297 CB THR A 24 -11.367 -0.066 2.457 1.00 0.00 C ATOM 298 OG1 THR A 24 -10.271 0.498 3.185 1.00 0.00 O ATOM 299 CG2 THR A 24 -12.667 0.528 2.912 1.00 0.00 C ATOM 0 H THR A 24 -9.333 -1.280 2.624 1.00 0.00 H new ATOM 0 HA THR A 24 -11.819 -1.909 3.557 1.00 0.00 H new ATOM 0 HB THR A 24 -11.243 0.170 1.400 1.00 0.00 H new ATOM 0 HG1 THR A 24 -10.508 1.400 3.486 1.00 0.00 H new ATOM 0 HG21 THR A 24 -12.635 1.611 2.790 1.00 0.00 H new ATOM 0 HG22 THR A 24 -13.482 0.120 2.315 1.00 0.00 H new ATOM 0 HG23 THR A 24 -12.830 0.286 3.962 1.00 0.00 H new ATOM 307 N GLY A 25 -11.743 -1.924 0.255 1.00 0.00 N ATOM 308 CA GLY A 25 -12.486 -2.312 -0.925 1.00 0.00 C ATOM 309 C GLY A 25 -13.338 -1.173 -1.449 1.00 0.00 C ATOM 310 O GLY A 25 -14.336 -1.398 -2.130 1.00 0.00 O ATOM 0 H GLY A 25 -10.854 -1.462 0.064 1.00 0.00 H new ATOM 0 HA2 GLY A 25 -11.793 -2.636 -1.702 1.00 0.00 H new ATOM 0 HA3 GLY A 25 -13.123 -3.165 -0.690 1.00 0.00 H new ATOM 314 N ASN A 26 -12.994 0.044 -1.042 1.00 0.00 N ATOM 315 CA ASN A 26 -13.788 1.220 -1.381 1.00 0.00 C ATOM 316 C ASN A 26 -12.936 2.320 -2.010 1.00 0.00 C ATOM 317 O ASN A 26 -13.392 3.451 -2.161 1.00 0.00 O ATOM 318 CB ASN A 26 -14.464 1.759 -0.121 1.00 0.00 C ATOM 319 CG ASN A 26 -15.825 1.146 0.101 1.00 0.00 C ATOM 320 OD1 ASN A 26 -16.654 1.092 -0.806 1.00 0.00 O ATOM 321 ND2 ASN A 26 -16.062 0.680 1.308 1.00 0.00 N ATOM 0 H ASN A 26 -12.169 0.242 -0.476 1.00 0.00 H new ATOM 0 HA ASN A 26 -14.537 0.917 -2.113 1.00 0.00 H new ATOM 0 HB2 ASN A 26 -13.831 1.558 0.743 1.00 0.00 H new ATOM 0 HB3 ASN A 26 -14.563 2.842 -0.198 1.00 0.00 H new ATOM 0 HD21 ASN A 26 -16.963 0.253 1.522 1.00 0.00 H new ATOM 0 HD22 ASN A 26 -15.345 0.746 2.030 1.00 0.00 H new ATOM 328 N TYR A 27 -11.688 2.007 -2.332 1.00 0.00 N ATOM 329 CA TYR A 27 -10.785 3.000 -2.898 1.00 0.00 C ATOM 330 C TYR A 27 -10.206 2.511 -4.212 1.00 0.00 C ATOM 331 O TYR A 27 -10.283 1.321 -4.533 1.00 0.00 O ATOM 332 CB TYR A 27 -9.647 3.311 -1.923 1.00 0.00 C ATOM 333 CG TYR A 27 -10.030 4.252 -0.806 1.00 0.00 C ATOM 334 CD1 TYR A 27 -10.953 3.869 0.156 1.00 0.00 C ATOM 335 CD2 TYR A 27 -9.467 5.517 -0.709 1.00 0.00 C ATOM 336 CE1 TYR A 27 -11.309 4.719 1.183 1.00 0.00 C ATOM 337 CE2 TYR A 27 -9.814 6.375 0.316 1.00 0.00 C ATOM 338 CZ TYR A 27 -10.739 5.972 1.259 1.00 0.00 C ATOM 339 OH TYR A 27 -11.088 6.825 2.283 1.00 0.00 O ATOM 0 H TYR A 27 -11.280 1.080 -2.212 1.00 0.00 H new ATOM 0 HA TYR A 27 -11.359 3.909 -3.079 1.00 0.00 H new ATOM 0 HB2 TYR A 27 -9.289 2.377 -1.490 1.00 0.00 H new ATOM 0 HB3 TYR A 27 -8.815 3.744 -2.479 1.00 0.00 H new ATOM 0 HD1 TYR A 27 -11.401 2.888 0.100 1.00 0.00 H new ATOM 0 HD2 TYR A 27 -8.746 5.835 -1.447 1.00 0.00 H new ATOM 0 HE1 TYR A 27 -12.030 4.405 1.923 1.00 0.00 H new ATOM 0 HE2 TYR A 27 -9.365 7.355 0.380 1.00 0.00 H new ATOM 0 HH TYR A 27 -10.595 7.667 2.190 1.00 0.00 H new ATOM 349 N ALA A 28 -9.573 3.414 -4.937 1.00 0.00 N ATOM 350 CA ALA A 28 -8.935 3.070 -6.191 1.00 0.00 C ATOM 351 C ALA A 28 -7.426 2.951 -6.014 1.00 0.00 C ATOM 352 O ALA A 28 -6.769 2.170 -6.708 1.00 0.00 O ATOM 353 CB ALA A 28 -9.263 4.107 -7.249 1.00 0.00 C ATOM 0 H ALA A 28 -9.488 4.396 -4.676 1.00 0.00 H new ATOM 0 HA ALA A 28 -9.318 2.103 -6.518 1.00 0.00 H new ATOM 0 HB1 ALA A 28 -8.777 3.836 -8.187 1.00 0.00 H new ATOM 0 HB2 ALA A 28 -10.342 4.146 -7.398 1.00 0.00 H new ATOM 0 HB3 ALA A 28 -8.906 5.084 -6.924 1.00 0.00 H new ATOM 359 N SER A 29 -6.879 3.707 -5.065 1.00 0.00 N ATOM 360 CA SER A 29 -5.442 3.695 -4.813 1.00 0.00 C ATOM 361 C SER A 29 -5.111 4.391 -3.500 1.00 0.00 C ATOM 362 O SER A 29 -5.983 4.964 -2.847 1.00 0.00 O ATOM 363 CB SER A 29 -4.685 4.373 -5.967 1.00 0.00 C ATOM 364 OG SER A 29 -5.543 5.201 -6.739 1.00 0.00 O ATOM 0 H SER A 29 -7.409 4.334 -4.459 1.00 0.00 H new ATOM 0 HA SER A 29 -5.126 2.654 -4.743 1.00 0.00 H new ATOM 0 HB2 SER A 29 -3.867 4.970 -5.565 1.00 0.00 H new ATOM 0 HB3 SER A 29 -4.239 3.612 -6.608 1.00 0.00 H new ATOM 0 HG SER A 29 -5.031 5.618 -7.463 1.00 0.00 H new ATOM 370 N HIS A 30 -3.844 4.317 -3.120 1.00 0.00 N ATOM 371 CA HIS A 30 -3.353 4.961 -1.917 1.00 0.00 C ATOM 372 C HIS A 30 -1.875 5.290 -2.082 1.00 0.00 C ATOM 373 O HIS A 30 -1.265 4.933 -3.090 1.00 0.00 O ATOM 374 CB HIS A 30 -3.570 4.075 -0.690 1.00 0.00 C ATOM 375 CG HIS A 30 -2.940 2.722 -0.786 1.00 0.00 C ATOM 376 ND1 HIS A 30 -3.465 1.665 -1.507 1.00 0.00 N ATOM 377 CD2 HIS A 30 -1.795 2.266 -0.232 1.00 0.00 C ATOM 378 CE1 HIS A 30 -2.630 0.623 -1.369 1.00 0.00 C ATOM 379 NE2 HIS A 30 -1.619 0.953 -0.609 1.00 0.00 N ATOM 0 H HIS A 30 -3.129 3.808 -3.639 1.00 0.00 H new ATOM 0 HA HIS A 30 -3.913 5.884 -1.762 1.00 0.00 H new ATOM 0 HB2 HIS A 30 -3.173 4.586 0.187 1.00 0.00 H new ATOM 0 HB3 HIS A 30 -4.641 3.953 -0.530 1.00 0.00 H new ATOM 0 HD1 HIS A 30 -4.331 1.675 -2.046 1.00 0.00 H new ATOM 0 HD2 HIS A 30 -1.130 2.835 0.400 1.00 0.00 H new ATOM 0 HE1 HIS A 30 -2.773 -0.348 -1.821 1.00 0.00 H new ATOM 387 N ARG A 31 -1.322 6.016 -1.120 1.00 0.00 N ATOM 388 CA ARG A 31 0.063 6.464 -1.200 1.00 0.00 C ATOM 389 C ARG A 31 0.769 6.288 0.140 1.00 0.00 C ATOM 390 O ARG A 31 1.979 6.484 0.251 1.00 0.00 O ATOM 391 CB ARG A 31 0.131 7.937 -1.624 1.00 0.00 C ATOM 392 CG ARG A 31 -1.025 8.394 -2.503 1.00 0.00 C ATOM 393 CD ARG A 31 -0.575 8.666 -3.931 1.00 0.00 C ATOM 394 NE ARG A 31 -0.579 7.456 -4.755 1.00 0.00 N ATOM 395 CZ ARG A 31 -1.290 7.312 -5.871 1.00 0.00 C ATOM 396 NH1 ARG A 31 -2.042 8.310 -6.319 1.00 0.00 N ATOM 397 NH2 ARG A 31 -1.237 6.172 -6.554 1.00 0.00 N ATOM 0 H ARG A 31 -1.811 6.308 -0.274 1.00 0.00 H new ATOM 0 HA ARG A 31 0.567 5.852 -1.948 1.00 0.00 H new ATOM 0 HB2 ARG A 31 0.159 8.559 -0.729 1.00 0.00 H new ATOM 0 HB3 ARG A 31 1.066 8.106 -2.158 1.00 0.00 H new ATOM 0 HG2 ARG A 31 -1.803 7.631 -2.506 1.00 0.00 H new ATOM 0 HG3 ARG A 31 -1.466 9.298 -2.083 1.00 0.00 H new ATOM 0 HD2 ARG A 31 -1.231 9.411 -4.381 1.00 0.00 H new ATOM 0 HD3 ARG A 31 0.429 9.091 -3.919 1.00 0.00 H new ATOM 0 HE ARG A 31 0.001 6.672 -4.454 1.00 0.00 H new ATOM 0 HH11 ARG A 31 -2.077 9.192 -5.808 1.00 0.00 H new ATOM 0 HH12 ARG A 31 -2.585 8.195 -7.175 1.00 0.00 H new ATOM 0 HH21 ARG A 31 -0.651 5.406 -6.223 1.00 0.00 H new ATOM 0 HH22 ARG A 31 -1.783 6.064 -7.409 1.00 0.00 H new ATOM 411 N SER A 32 0.008 5.906 1.154 1.00 0.00 N ATOM 412 CA SER A 32 0.560 5.709 2.486 1.00 0.00 C ATOM 413 C SER A 32 -0.008 4.443 3.115 1.00 0.00 C ATOM 414 O SER A 32 -0.848 3.771 2.511 1.00 0.00 O ATOM 415 CB SER A 32 0.247 6.923 3.366 1.00 0.00 C ATOM 416 OG SER A 32 -0.479 7.911 2.645 1.00 0.00 O ATOM 0 H SER A 32 -0.993 5.726 1.080 1.00 0.00 H new ATOM 0 HA SER A 32 1.641 5.599 2.405 1.00 0.00 H new ATOM 0 HB2 SER A 32 -0.330 6.606 4.234 1.00 0.00 H new ATOM 0 HB3 SER A 32 1.176 7.353 3.740 1.00 0.00 H new ATOM 0 HG SER A 32 -0.666 8.673 3.232 1.00 0.00 H new ATOM 422 N LEU A 33 0.408 4.149 4.345 1.00 0.00 N ATOM 423 CA LEU A 33 -0.085 2.987 5.072 1.00 0.00 C ATOM 424 C LEU A 33 -1.470 3.258 5.655 1.00 0.00 C ATOM 425 O LEU A 33 -1.712 3.064 6.845 1.00 0.00 O ATOM 426 CB LEU A 33 0.884 2.616 6.198 1.00 0.00 C ATOM 427 CG LEU A 33 1.732 1.376 5.932 1.00 0.00 C ATOM 428 CD1 LEU A 33 2.700 1.129 7.078 1.00 0.00 C ATOM 429 CD2 LEU A 33 0.845 0.164 5.715 1.00 0.00 C ATOM 0 H LEU A 33 1.090 4.706 4.860 1.00 0.00 H new ATOM 0 HA LEU A 33 -0.158 2.156 4.371 1.00 0.00 H new ATOM 0 HB2 LEU A 33 1.548 3.461 6.379 1.00 0.00 H new ATOM 0 HB3 LEU A 33 0.312 2.458 7.113 1.00 0.00 H new ATOM 0 HG LEU A 33 2.313 1.547 5.026 1.00 0.00 H new ATOM 0 HD11 LEU A 33 3.294 0.240 6.867 1.00 0.00 H new ATOM 0 HD12 LEU A 33 3.360 1.989 7.188 1.00 0.00 H new ATOM 0 HD13 LEU A 33 2.140 0.980 8.001 1.00 0.00 H new ATOM 0 HD21 LEU A 33 1.466 -0.712 5.527 1.00 0.00 H new ATOM 0 HD22 LEU A 33 0.238 -0.006 6.604 1.00 0.00 H new ATOM 0 HD23 LEU A 33 0.194 0.338 4.858 1.00 0.00 H new ATOM 441 N SER A 34 -2.365 3.743 4.811 1.00 0.00 N ATOM 442 CA SER A 34 -3.715 4.079 5.227 1.00 0.00 C ATOM 443 C SER A 34 -4.647 2.883 5.064 1.00 0.00 C ATOM 444 O SER A 34 -5.587 2.702 5.840 1.00 0.00 O ATOM 445 CB SER A 34 -4.231 5.251 4.396 1.00 0.00 C ATOM 446 OG SER A 34 -3.157 5.963 3.799 1.00 0.00 O ATOM 0 H SER A 34 -2.177 3.914 3.823 1.00 0.00 H new ATOM 0 HA SER A 34 -3.693 4.358 6.281 1.00 0.00 H new ATOM 0 HB2 SER A 34 -4.904 4.884 3.621 1.00 0.00 H new ATOM 0 HB3 SER A 34 -4.810 5.923 5.029 1.00 0.00 H new ATOM 0 HG SER A 34 -3.512 6.708 3.270 1.00 0.00 H new ATOM 452 N GLY A 35 -4.412 2.093 4.024 1.00 0.00 N ATOM 453 CA GLY A 35 -5.281 0.975 3.749 1.00 0.00 C ATOM 454 C GLY A 35 -4.738 0.054 2.684 1.00 0.00 C ATOM 455 O GLY A 35 -5.440 -0.262 1.727 1.00 0.00 O ATOM 0 H GLY A 35 -3.637 2.209 3.371 1.00 0.00 H new ATOM 0 HA2 GLY A 35 -5.436 0.408 4.667 1.00 0.00 H new ATOM 0 HA3 GLY A 35 -6.256 1.348 3.436 1.00 0.00 H new ATOM 459 N CYS A 36 -3.507 -0.410 2.876 1.00 0.00 N ATOM 460 CA CYS A 36 -2.897 -1.381 1.974 1.00 0.00 C ATOM 461 C CYS A 36 -3.749 -2.652 1.895 1.00 0.00 C ATOM 462 O CYS A 36 -3.868 -3.384 2.873 1.00 0.00 O ATOM 463 CB CYS A 36 -1.490 -1.740 2.468 1.00 0.00 C ATOM 464 SG CYS A 36 -0.242 -0.439 2.208 1.00 0.00 S ATOM 0 H CYS A 36 -2.909 -0.127 3.653 1.00 0.00 H new ATOM 0 HA CYS A 36 -2.833 -0.936 0.981 1.00 0.00 H new ATOM 0 HB2 CYS A 36 -1.540 -1.970 3.532 1.00 0.00 H new ATOM 0 HB3 CYS A 36 -1.161 -2.647 1.961 1.00 0.00 H new ATOM 469 N PRO A 37 -4.352 -2.936 0.728 1.00 0.00 N ATOM 470 CA PRO A 37 -5.164 -4.138 0.539 1.00 0.00 C ATOM 471 C PRO A 37 -4.284 -5.362 0.338 1.00 0.00 C ATOM 472 O PRO A 37 -4.694 -6.493 0.595 1.00 0.00 O ATOM 473 CB PRO A 37 -5.964 -3.816 -0.718 1.00 0.00 C ATOM 474 CG PRO A 37 -5.065 -2.929 -1.506 1.00 0.00 C ATOM 475 CD PRO A 37 -4.276 -2.128 -0.502 1.00 0.00 C ATOM 0 HA PRO A 37 -5.795 -4.374 1.396 1.00 0.00 H new ATOM 0 HB2 PRO A 37 -6.217 -4.720 -1.272 1.00 0.00 H new ATOM 0 HB3 PRO A 37 -6.903 -3.318 -0.476 1.00 0.00 H new ATOM 0 HG2 PRO A 37 -4.402 -3.514 -2.144 1.00 0.00 H new ATOM 0 HG3 PRO A 37 -5.641 -2.274 -2.160 1.00 0.00 H new ATOM 0 HD2 PRO A 37 -3.245 -1.986 -0.825 1.00 0.00 H new ATOM 0 HD3 PRO A 37 -4.704 -1.136 -0.356 1.00 0.00 H new ATOM 483 N ARG A 38 -3.014 -5.093 0.086 1.00 0.00 N ATOM 484 CA ARG A 38 -1.995 -6.121 0.045 1.00 0.00 C ATOM 485 C ARG A 38 -1.338 -6.205 1.412 1.00 0.00 C ATOM 486 O ARG A 38 -0.112 -6.242 1.533 1.00 0.00 O ATOM 487 CB ARG A 38 -0.961 -5.788 -1.030 1.00 0.00 C ATOM 488 CG ARG A 38 -1.281 -6.368 -2.390 1.00 0.00 C ATOM 489 CD ARG A 38 -2.146 -5.410 -3.168 1.00 0.00 C ATOM 490 NE ARG A 38 -3.495 -5.937 -3.377 1.00 0.00 N ATOM 491 CZ ARG A 38 -4.450 -5.314 -4.069 1.00 0.00 C ATOM 492 NH1 ARG A 38 -4.226 -4.123 -4.617 1.00 0.00 N ATOM 493 NH2 ARG A 38 -5.641 -5.883 -4.212 1.00 0.00 N ATOM 0 H ARG A 38 -2.663 -4.153 -0.096 1.00 0.00 H new ATOM 0 HA ARG A 38 -2.442 -7.084 -0.203 1.00 0.00 H new ATOM 0 HB2 ARG A 38 -0.879 -4.705 -1.118 1.00 0.00 H new ATOM 0 HB3 ARG A 38 0.013 -6.156 -0.709 1.00 0.00 H new ATOM 0 HG2 ARG A 38 -0.359 -6.565 -2.937 1.00 0.00 H new ATOM 0 HG3 ARG A 38 -1.794 -7.323 -2.276 1.00 0.00 H new ATOM 0 HD2 ARG A 38 -2.206 -4.461 -2.635 1.00 0.00 H new ATOM 0 HD3 ARG A 38 -1.683 -5.205 -4.133 1.00 0.00 H new ATOM 0 HE ARG A 38 -3.720 -6.843 -2.965 1.00 0.00 H new ATOM 0 HH11 ARG A 38 -3.316 -3.676 -4.510 1.00 0.00 H new ATOM 0 HH12 ARG A 38 -4.965 -3.657 -5.144 1.00 0.00 H new ATOM 0 HH21 ARG A 38 -5.824 -6.795 -3.793 1.00 0.00 H new ATOM 0 HH22 ARG A 38 -6.373 -5.408 -4.741 1.00 0.00 H new ATOM 507 N ALA A 39 -2.181 -6.083 2.434 1.00 0.00 N ATOM 508 CA ALA A 39 -1.738 -6.020 3.818 1.00 0.00 C ATOM 509 C ALA A 39 -0.811 -7.172 4.167 1.00 0.00 C ATOM 510 O ALA A 39 -0.960 -8.286 3.658 1.00 0.00 O ATOM 511 CB ALA A 39 -2.937 -6.008 4.749 1.00 0.00 C ATOM 0 H ALA A 39 -3.193 -6.025 2.322 1.00 0.00 H new ATOM 0 HA ALA A 39 -1.174 -5.096 3.944 1.00 0.00 H new ATOM 0 HB1 ALA A 39 -2.595 -5.961 5.783 1.00 0.00 H new ATOM 0 HB2 ALA A 39 -3.557 -5.138 4.532 1.00 0.00 H new ATOM 0 HB3 ALA A 39 -3.521 -6.916 4.602 1.00 0.00 H new ATOM 517 N LYS A 40 0.174 -6.865 4.999 1.00 0.00 N ATOM 518 CA LYS A 40 1.192 -7.821 5.414 1.00 0.00 C ATOM 519 C LYS A 40 0.567 -9.110 5.949 1.00 0.00 C ATOM 520 O LYS A 40 0.937 -10.209 5.530 1.00 0.00 O ATOM 521 CB LYS A 40 2.086 -7.179 6.480 1.00 0.00 C ATOM 522 CG LYS A 40 2.220 -5.664 6.331 1.00 0.00 C ATOM 523 CD LYS A 40 3.411 -5.124 7.104 1.00 0.00 C ATOM 524 CE LYS A 40 4.139 -4.042 6.321 1.00 0.00 C ATOM 525 NZ LYS A 40 3.420 -2.740 6.371 1.00 0.00 N ATOM 0 H LYS A 40 0.290 -5.938 5.409 1.00 0.00 H new ATOM 0 HA LYS A 40 1.792 -8.087 4.543 1.00 0.00 H new ATOM 0 HB2 LYS A 40 1.681 -7.405 7.466 1.00 0.00 H new ATOM 0 HB3 LYS A 40 3.077 -7.630 6.431 1.00 0.00 H new ATOM 0 HG2 LYS A 40 2.326 -5.411 5.276 1.00 0.00 H new ATOM 0 HG3 LYS A 40 1.308 -5.182 6.684 1.00 0.00 H new ATOM 0 HD2 LYS A 40 3.074 -4.720 8.058 1.00 0.00 H new ATOM 0 HD3 LYS A 40 4.100 -5.938 7.329 1.00 0.00 H new ATOM 0 HE2 LYS A 40 5.144 -3.917 6.724 1.00 0.00 H new ATOM 0 HE3 LYS A 40 4.248 -4.357 5.283 1.00 0.00 H new ATOM 0 HZ1 LYS A 40 2.962 -2.561 5.454 1.00 0.00 H new ATOM 0 HZ2 LYS A 40 2.698 -2.771 7.119 1.00 0.00 H new ATOM 0 HZ3 LYS A 40 4.097 -1.977 6.575 1.00 0.00 H new ATOM 539 N LYS A 41 -0.430 -8.967 6.812 1.00 0.00 N ATOM 540 CA LYS A 41 -1.152 -10.116 7.342 1.00 0.00 C ATOM 541 C LYS A 41 -2.502 -9.678 7.904 1.00 0.00 C ATOM 542 O LYS A 41 -3.327 -9.118 7.181 1.00 0.00 O ATOM 543 CB LYS A 41 -0.319 -10.821 8.417 1.00 0.00 C ATOM 544 CG LYS A 41 0.027 -12.261 8.070 1.00 0.00 C ATOM 545 CD LYS A 41 -0.719 -13.242 8.959 1.00 0.00 C ATOM 546 CE LYS A 41 0.216 -14.291 9.540 1.00 0.00 C ATOM 547 NZ LYS A 41 0.775 -13.867 10.850 1.00 0.00 N ATOM 0 H LYS A 41 -0.757 -8.066 7.160 1.00 0.00 H new ATOM 0 HA LYS A 41 -1.330 -10.823 6.531 1.00 0.00 H new ATOM 0 HB2 LYS A 41 0.603 -10.262 8.575 1.00 0.00 H new ATOM 0 HB3 LYS A 41 -0.867 -10.804 9.359 1.00 0.00 H new ATOM 0 HG2 LYS A 41 -0.220 -12.454 7.026 1.00 0.00 H new ATOM 0 HG3 LYS A 41 1.101 -12.415 8.178 1.00 0.00 H new ATOM 0 HD2 LYS A 41 -1.208 -12.701 9.769 1.00 0.00 H new ATOM 0 HD3 LYS A 41 -1.504 -13.732 8.383 1.00 0.00 H new ATOM 0 HE2 LYS A 41 -0.323 -15.231 9.662 1.00 0.00 H new ATOM 0 HE3 LYS A 41 1.031 -14.479 8.841 1.00 0.00 H new ATOM 0 HZ1 LYS A 41 1.407 -14.608 11.214 1.00 0.00 H new ATOM 0 HZ2 LYS A 41 1.310 -12.984 10.729 1.00 0.00 H new ATOM 0 HZ3 LYS A 41 -0.001 -13.712 11.525 1.00 0.00 H new ATOM 561 N SER A 42 -2.702 -9.877 9.204 1.00 0.00 N ATOM 562 CA SER A 42 -3.924 -9.445 9.873 1.00 0.00 C ATOM 563 C SER A 42 -3.869 -7.943 10.143 1.00 0.00 C ATOM 564 O SER A 42 -3.800 -7.496 11.290 1.00 0.00 O ATOM 565 CB SER A 42 -4.096 -10.225 11.178 1.00 0.00 C ATOM 566 OG SER A 42 -3.375 -11.447 11.125 1.00 0.00 O ATOM 0 H SER A 42 -2.029 -10.337 9.817 1.00 0.00 H new ATOM 0 HA SER A 42 -4.781 -9.645 9.230 1.00 0.00 H new ATOM 0 HB2 SER A 42 -3.744 -9.624 12.017 1.00 0.00 H new ATOM 0 HB3 SER A 42 -5.153 -10.427 11.352 1.00 0.00 H new ATOM 0 HG SER A 42 -3.494 -11.934 11.967 1.00 0.00 H new ATOM 572 N GLY A 43 -3.750 -7.188 9.069 1.00 0.00 N ATOM 573 CA GLY A 43 -3.532 -5.770 9.176 1.00 0.00 C ATOM 574 C GLY A 43 -2.254 -5.369 8.478 1.00 0.00 C ATOM 575 O GLY A 43 -1.566 -6.215 7.900 1.00 0.00 O ATOM 0 H GLY A 43 -3.802 -7.539 8.113 1.00 0.00 H new ATOM 0 HA2 GLY A 43 -4.374 -5.234 8.738 1.00 0.00 H new ATOM 0 HA3 GLY A 43 -3.483 -5.483 10.227 1.00 0.00 H new ATOM 579 N LEU A 44 -1.941 -4.088 8.510 1.00 0.00 N ATOM 580 CA LEU A 44 -0.749 -3.586 7.852 1.00 0.00 C ATOM 581 C LEU A 44 0.320 -3.242 8.875 1.00 0.00 C ATOM 582 O LEU A 44 1.472 -2.997 8.525 1.00 0.00 O ATOM 583 CB LEU A 44 -1.087 -2.360 7.012 1.00 0.00 C ATOM 584 CG LEU A 44 -2.465 -1.750 7.271 1.00 0.00 C ATOM 585 CD1 LEU A 44 -2.326 -0.351 7.850 1.00 0.00 C ATOM 586 CD2 LEU A 44 -3.286 -1.719 5.992 1.00 0.00 C ATOM 0 H LEU A 44 -2.495 -3.375 8.985 1.00 0.00 H new ATOM 0 HA LEU A 44 -0.362 -4.366 7.196 1.00 0.00 H new ATOM 0 HB2 LEU A 44 -0.330 -1.597 7.192 1.00 0.00 H new ATOM 0 HB3 LEU A 44 -1.021 -2.632 5.959 1.00 0.00 H new ATOM 0 HG LEU A 44 -2.986 -2.374 7.997 1.00 0.00 H new ATOM 0 HD11 LEU A 44 -3.316 0.069 8.028 1.00 0.00 H new ATOM 0 HD12 LEU A 44 -1.777 -0.399 8.791 1.00 0.00 H new ATOM 0 HD13 LEU A 44 -1.785 0.282 7.147 1.00 0.00 H new ATOM 0 HD21 LEU A 44 -4.263 -1.282 6.197 1.00 0.00 H new ATOM 0 HD22 LEU A 44 -2.770 -1.119 5.243 1.00 0.00 H new ATOM 0 HD23 LEU A 44 -3.415 -2.735 5.618 1.00 0.00 H new ATOM 598 N ARG A 45 -0.061 -3.267 10.141 1.00 0.00 N ATOM 599 CA ARG A 45 0.865 -2.988 11.225 1.00 0.00 C ATOM 600 C ARG A 45 0.631 -3.961 12.369 1.00 0.00 C ATOM 601 O ARG A 45 -0.126 -3.676 13.296 1.00 0.00 O ATOM 602 CB ARG A 45 0.701 -1.545 11.708 1.00 0.00 C ATOM 603 CG ARG A 45 2.009 -0.777 11.791 1.00 0.00 C ATOM 604 CD ARG A 45 2.250 -0.236 13.193 1.00 0.00 C ATOM 605 NE ARG A 45 2.192 -1.289 14.205 1.00 0.00 N ATOM 606 CZ ARG A 45 1.379 -1.268 15.262 1.00 0.00 C ATOM 607 NH1 ARG A 45 0.592 -0.220 15.487 1.00 0.00 N ATOM 608 NH2 ARG A 45 1.357 -2.296 16.101 1.00 0.00 N ATOM 0 H ARG A 45 -1.011 -3.479 10.444 1.00 0.00 H new ATOM 0 HA ARG A 45 1.884 -3.113 10.860 1.00 0.00 H new ATOM 0 HB2 ARG A 45 0.024 -1.020 11.034 1.00 0.00 H new ATOM 0 HB3 ARG A 45 0.231 -1.551 12.691 1.00 0.00 H new ATOM 0 HG2 ARG A 45 2.834 -1.429 11.505 1.00 0.00 H new ATOM 0 HG3 ARG A 45 1.993 0.048 11.079 1.00 0.00 H new ATOM 0 HD2 ARG A 45 3.225 0.250 13.231 1.00 0.00 H new ATOM 0 HD3 ARG A 45 1.505 0.526 13.420 1.00 0.00 H new ATOM 0 HE ARG A 45 2.813 -2.091 14.096 1.00 0.00 H new ATOM 0 HH11 ARG A 45 0.607 0.576 14.849 1.00 0.00 H new ATOM 0 HH12 ARG A 45 -0.027 -0.212 16.298 1.00 0.00 H new ATOM 0 HH21 ARG A 45 1.961 -3.101 15.937 1.00 0.00 H new ATOM 0 HH22 ARG A 45 0.736 -2.281 16.910 1.00 0.00 H new ATOM 622 N VAL A 46 1.229 -5.138 12.266 1.00 0.00 N ATOM 623 CA VAL A 46 1.060 -6.169 13.277 1.00 0.00 C ATOM 624 C VAL A 46 2.414 -6.689 13.735 1.00 0.00 C ATOM 625 O VAL A 46 3.419 -5.975 13.529 1.00 0.00 O ATOM 626 CB VAL A 46 0.201 -7.348 12.772 1.00 0.00 C ATOM 627 CG1 VAL A 46 -1.230 -7.200 13.259 1.00 0.00 C ATOM 628 CG2 VAL A 46 0.247 -7.455 11.254 1.00 0.00 C ATOM 629 OXT VAL A 46 2.477 -7.800 14.300 1.00 0.00 O ATOM 0 H VAL A 46 1.837 -5.403 11.491 1.00 0.00 H new ATOM 0 HA VAL A 46 0.537 -5.708 14.115 1.00 0.00 H new ATOM 0 HB VAL A 46 0.615 -8.270 13.179 1.00 0.00 H new ATOM 0 HG11 VAL A 46 -1.826 -8.037 12.896 1.00 0.00 H new ATOM 0 HG12 VAL A 46 -1.244 -7.189 14.349 1.00 0.00 H new ATOM 0 HG13 VAL A 46 -1.648 -6.267 12.882 1.00 0.00 H new ATOM 0 HG21 VAL A 46 -0.368 -8.295 10.930 1.00 0.00 H new ATOM 0 HG22 VAL A 46 -0.134 -6.534 10.813 1.00 0.00 H new ATOM 0 HG23 VAL A 46 1.276 -7.613 10.931 1.00 0.00 H new TER 639 VAL A 46 HETATM 640 ZN ZN A 47 -0.112 -0.116 -0.054 1.00 0.00 ZN