USER MOD reduce.3.24.130724 H: found=0, std=0, add=305, rem=0, adj=15 USER MOD reduce.3.24.130724 removed 302 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 181 ZNZN :(H bumps) USER MOD NoAdj-H: A 35 HIS HE2 : A 35 HIS NE2 : A 181 ZNZN :(H bumps) USER MOD Set 1.1: A 12 SER OG : rot 36:sc= 0.155 USER MOD Set 1.2: A 14 THR OG1 : rot 180:sc= 0 USER MOD Set 1.3: A 21 ASN : amide:sc= 0 X(o=0.16,f=0.41) 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 180:sc= 0 USER MOD Single : A 5 SER OG : rot 180:sc= 0 USER MOD Single : A 6 SER OG : rot 180:sc= 0 USER MOD Single : A 8 SER OG : rot 180:sc= 0 USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 13 HIS : no HD1:sc= -4.14! C(o=-4.1!,f=-5.6!) USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 CYS SG : rot 180:sc= 0 USER MOD Single : A 24 TYR OH : rot 180:sc= 0 USER MOD Single : A 26 SER OG : rot 180:sc= 0 USER MOD Single : A 32 GLN :FLIP amide:sc= 0 F(o=-0.66,f=0) USER MOD Single : A 36 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 39 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 40 CYS SG : rot 180:sc= 0 USER MOD Single : A 41 SER OG : rot 180:sc= 0 USER MOD Single : A 44 SER OG : rot 29:sc= 0.0406 USER MOD Single : A 45 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 1.987 -28.607 -13.353 1.00 0.00 N ATOM 2 CA GLY A 1 1.855 -27.567 -12.350 1.00 0.00 C ATOM 3 C GLY A 1 0.586 -27.707 -11.533 1.00 0.00 C ATOM 4 O GLY A 1 -0.516 -27.519 -12.049 1.00 0.00 O ATOM 0 H1 GLY A 1 2.870 -28.467 -13.884 1.00 0.00 H new ATOM 0 H2 GLY A 1 2.007 -29.537 -12.888 1.00 0.00 H new ATOM 0 H3 GLY A 1 1.179 -28.564 -14.007 1.00 0.00 H new ATOM 0 HA2 GLY A 1 2.717 -27.597 -11.684 1.00 0.00 H new ATOM 0 HA3 GLY A 1 1.863 -26.593 -12.838 1.00 0.00 H new ATOM 8 N SER A 2 0.739 -28.039 -10.255 1.00 0.00 N ATOM 9 CA SER A 2 -0.404 -28.209 -9.367 1.00 0.00 C ATOM 10 C SER A 2 -0.875 -26.864 -8.823 1.00 0.00 C ATOM 11 O SER A 2 -2.072 -26.577 -8.797 1.00 0.00 O ATOM 12 CB SER A 2 -0.043 -29.142 -8.209 1.00 0.00 C ATOM 13 OG SER A 2 -1.106 -29.232 -7.276 1.00 0.00 O ATOM 0 H SER A 2 1.644 -28.196 -9.812 1.00 0.00 H new ATOM 0 HA SER A 2 -1.216 -28.653 -9.943 1.00 0.00 H new ATOM 0 HB2 SER A 2 0.190 -30.134 -8.596 1.00 0.00 H new ATOM 0 HB3 SER A 2 0.854 -28.776 -7.709 1.00 0.00 H new ATOM 0 HG SER A 2 -0.851 -29.835 -6.547 1.00 0.00 H new ATOM 19 N SER A 3 0.075 -26.042 -8.390 1.00 0.00 N ATOM 20 CA SER A 3 -0.241 -24.728 -7.843 1.00 0.00 C ATOM 21 C SER A 3 -1.432 -24.110 -8.569 1.00 0.00 C ATOM 22 O SER A 3 -1.666 -24.382 -9.746 1.00 0.00 O ATOM 23 CB SER A 3 0.972 -23.802 -7.950 1.00 0.00 C ATOM 24 OG SER A 3 1.109 -23.290 -9.264 1.00 0.00 O ATOM 0 H SER A 3 1.071 -26.263 -8.407 1.00 0.00 H new ATOM 0 HA SER A 3 -0.502 -24.853 -6.792 1.00 0.00 H new ATOM 0 HB2 SER A 3 0.867 -22.978 -7.244 1.00 0.00 H new ATOM 0 HB3 SER A 3 1.875 -24.347 -7.673 1.00 0.00 H new ATOM 0 HG SER A 3 1.890 -22.700 -9.305 1.00 0.00 H new ATOM 30 N GLY A 4 -2.183 -23.275 -7.857 1.00 0.00 N ATOM 31 CA GLY A 4 -3.341 -22.630 -8.449 1.00 0.00 C ATOM 32 C GLY A 4 -3.558 -21.227 -7.918 1.00 0.00 C ATOM 33 O GLY A 4 -2.612 -20.447 -7.802 1.00 0.00 O ATOM 0 H GLY A 4 -2.010 -23.034 -6.881 1.00 0.00 H new ATOM 0 HA2 GLY A 4 -3.217 -22.590 -9.531 1.00 0.00 H new ATOM 0 HA3 GLY A 4 -4.228 -23.231 -8.251 1.00 0.00 H new ATOM 37 N SER A 5 -4.806 -20.904 -7.597 1.00 0.00 N ATOM 38 CA SER A 5 -5.145 -19.583 -7.080 1.00 0.00 C ATOM 39 C SER A 5 -5.716 -19.681 -5.669 1.00 0.00 C ATOM 40 O SER A 5 -6.898 -19.971 -5.484 1.00 0.00 O ATOM 41 CB SER A 5 -6.153 -18.895 -8.004 1.00 0.00 C ATOM 42 OG SER A 5 -6.204 -17.501 -7.753 1.00 0.00 O ATOM 0 H SER A 5 -5.600 -21.539 -7.686 1.00 0.00 H new ATOM 0 HA SER A 5 -4.232 -18.989 -7.042 1.00 0.00 H new ATOM 0 HB2 SER A 5 -5.877 -19.071 -9.044 1.00 0.00 H new ATOM 0 HB3 SER A 5 -7.141 -19.331 -7.858 1.00 0.00 H new ATOM 0 HG SER A 5 -6.853 -17.083 -8.357 1.00 0.00 H new ATOM 48 N SER A 6 -4.867 -19.437 -4.676 1.00 0.00 N ATOM 49 CA SER A 6 -5.285 -19.502 -3.280 1.00 0.00 C ATOM 50 C SER A 6 -6.087 -18.262 -2.896 1.00 0.00 C ATOM 51 O SER A 6 -7.155 -18.363 -2.293 1.00 0.00 O ATOM 52 CB SER A 6 -4.065 -19.637 -2.367 1.00 0.00 C ATOM 53 OG SER A 6 -4.447 -19.632 -1.002 1.00 0.00 O ATOM 0 H SER A 6 -3.886 -19.193 -4.812 1.00 0.00 H new ATOM 0 HA SER A 6 -5.921 -20.378 -3.156 1.00 0.00 H new ATOM 0 HB2 SER A 6 -3.536 -20.562 -2.596 1.00 0.00 H new ATOM 0 HB3 SER A 6 -3.372 -18.817 -2.557 1.00 0.00 H new ATOM 0 HG SER A 6 -3.650 -19.721 -0.439 1.00 0.00 H new ATOM 59 N GLY A 7 -5.564 -17.092 -3.249 1.00 0.00 N ATOM 60 CA GLY A 7 -6.244 -15.850 -2.934 1.00 0.00 C ATOM 61 C GLY A 7 -5.949 -15.369 -1.527 1.00 0.00 C ATOM 62 O GLY A 7 -5.767 -16.174 -0.614 1.00 0.00 O ATOM 0 H GLY A 7 -4.681 -16.982 -3.748 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -5.943 -15.083 -3.648 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -7.319 -15.988 -3.050 1.00 0.00 H new ATOM 66 N SER A 8 -5.900 -14.052 -1.351 1.00 0.00 N ATOM 67 CA SER A 8 -5.619 -13.465 -0.046 1.00 0.00 C ATOM 68 C SER A 8 -6.621 -13.952 0.996 1.00 0.00 C ATOM 69 O SER A 8 -6.242 -14.389 2.082 1.00 0.00 O ATOM 70 CB SER A 8 -5.657 -11.938 -0.132 1.00 0.00 C ATOM 71 OG SER A 8 -4.672 -11.453 -1.028 1.00 0.00 O ATOM 0 H SER A 8 -6.051 -13.372 -2.096 1.00 0.00 H new ATOM 0 HA SER A 8 -4.621 -13.780 0.260 1.00 0.00 H new ATOM 0 HB2 SER A 8 -6.644 -11.614 -0.461 1.00 0.00 H new ATOM 0 HB3 SER A 8 -5.495 -11.511 0.858 1.00 0.00 H new ATOM 0 HG SER A 8 -4.718 -10.475 -1.067 1.00 0.00 H new ATOM 77 N GLY A 9 -7.904 -13.874 0.656 1.00 0.00 N ATOM 78 CA GLY A 9 -8.943 -14.310 1.572 1.00 0.00 C ATOM 79 C GLY A 9 -10.215 -13.497 1.435 1.00 0.00 C ATOM 80 O GLY A 9 -11.244 -14.013 0.999 1.00 0.00 O ATOM 0 H GLY A 9 -8.243 -13.517 -0.237 1.00 0.00 H new ATOM 0 HA2 GLY A 9 -9.166 -15.361 1.390 1.00 0.00 H new ATOM 0 HA3 GLY A 9 -8.576 -14.235 2.596 1.00 0.00 H new ATOM 84 N GLU A 10 -10.145 -12.223 1.809 1.00 0.00 N ATOM 85 CA GLU A 10 -11.302 -11.340 1.728 1.00 0.00 C ATOM 86 C GLU A 10 -11.133 -10.325 0.601 1.00 0.00 C ATOM 87 O GLU A 10 -10.020 -10.067 0.143 1.00 0.00 O ATOM 88 CB GLU A 10 -11.511 -10.612 3.057 1.00 0.00 C ATOM 89 CG GLU A 10 -12.965 -10.283 3.350 1.00 0.00 C ATOM 90 CD GLU A 10 -13.668 -11.383 4.121 1.00 0.00 C ATOM 91 OE1 GLU A 10 -12.972 -12.178 4.787 1.00 0.00 O ATOM 92 OE2 GLU A 10 -14.913 -11.450 4.059 1.00 0.00 O ATOM 0 H GLU A 10 -9.300 -11.780 2.171 1.00 0.00 H new ATOM 0 HA GLU A 10 -12.179 -11.951 1.516 1.00 0.00 H new ATOM 0 HB2 GLU A 10 -11.117 -11.229 3.865 1.00 0.00 H new ATOM 0 HB3 GLU A 10 -10.933 -9.688 3.050 1.00 0.00 H new ATOM 0 HG2 GLU A 10 -13.016 -9.355 3.920 1.00 0.00 H new ATOM 0 HG3 GLU A 10 -13.491 -10.109 2.411 1.00 0.00 H new ATOM 99 N LYS A 11 -12.247 -9.751 0.157 1.00 0.00 N ATOM 100 CA LYS A 11 -12.225 -8.764 -0.915 1.00 0.00 C ATOM 101 C LYS A 11 -11.718 -7.418 -0.406 1.00 0.00 C ATOM 102 O LYS A 11 -12.331 -6.380 -0.652 1.00 0.00 O ATOM 103 CB LYS A 11 -13.623 -8.600 -1.515 1.00 0.00 C ATOM 104 CG LYS A 11 -13.635 -7.852 -2.836 1.00 0.00 C ATOM 105 CD LYS A 11 -15.051 -7.626 -3.337 1.00 0.00 C ATOM 106 CE LYS A 11 -15.060 -6.970 -4.710 1.00 0.00 C ATOM 107 NZ LYS A 11 -14.700 -5.527 -4.637 1.00 0.00 N ATOM 0 H LYS A 11 -13.177 -9.953 0.524 1.00 0.00 H new ATOM 0 HA LYS A 11 -11.544 -9.120 -1.688 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -14.064 -9.586 -1.662 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -14.255 -8.071 -0.802 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -13.133 -6.892 -2.716 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -13.071 -8.416 -3.579 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -15.577 -8.579 -3.385 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -15.592 -6.998 -2.629 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -14.358 -7.487 -5.364 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -16.049 -7.076 -5.157 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -14.717 -5.116 -5.592 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -15.385 -5.029 -4.033 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -13.746 -5.427 -4.234 1.00 0.00 H new ATOM 121 N SER A 12 -10.596 -7.444 0.306 1.00 0.00 N ATOM 122 CA SER A 12 -10.008 -6.226 0.852 1.00 0.00 C ATOM 123 C SER A 12 -8.511 -6.169 0.565 1.00 0.00 C ATOM 124 O SER A 12 -7.776 -7.116 0.848 1.00 0.00 O ATOM 125 CB SER A 12 -10.253 -6.149 2.360 1.00 0.00 C ATOM 126 OG SER A 12 -9.678 -7.259 3.028 1.00 0.00 O ATOM 0 H SER A 12 -10.076 -8.295 0.518 1.00 0.00 H new ATOM 0 HA SER A 12 -10.485 -5.373 0.369 1.00 0.00 H new ATOM 0 HB2 SER A 12 -9.830 -5.225 2.754 1.00 0.00 H new ATOM 0 HB3 SER A 12 -11.325 -6.118 2.556 1.00 0.00 H new ATOM 0 HG SER A 12 -8.835 -7.503 2.591 1.00 0.00 H new ATOM 132 N HIS A 13 -8.065 -5.051 0.000 1.00 0.00 N ATOM 133 CA HIS A 13 -6.655 -4.869 -0.325 1.00 0.00 C ATOM 134 C HIS A 13 -5.780 -5.102 0.902 1.00 0.00 C ATOM 135 O HIS A 13 -6.156 -4.754 2.022 1.00 0.00 O ATOM 136 CB HIS A 13 -6.416 -3.463 -0.878 1.00 0.00 C ATOM 137 CG HIS A 13 -7.220 -3.157 -2.104 1.00 0.00 C ATOM 138 ND1 HIS A 13 -6.739 -3.335 -3.384 1.00 0.00 N ATOM 139 CD2 HIS A 13 -8.480 -2.682 -2.240 1.00 0.00 C ATOM 140 CE1 HIS A 13 -7.668 -2.982 -4.254 1.00 0.00 C ATOM 141 NE2 HIS A 13 -8.735 -2.583 -3.585 1.00 0.00 N ATOM 0 H HIS A 13 -8.659 -4.258 -0.242 1.00 0.00 H new ATOM 0 HA HIS A 13 -6.385 -5.602 -1.085 1.00 0.00 H new ATOM 0 HB2 HIS A 13 -6.655 -2.732 -0.105 1.00 0.00 H new ATOM 0 HB3 HIS A 13 -5.357 -3.348 -1.110 1.00 0.00 H new ATOM 0 HD2 HIS A 13 -9.159 -2.428 -1.439 1.00 0.00 H new ATOM 0 HE1 HIS A 13 -7.572 -3.014 -5.329 1.00 0.00 H new ATOM 0 HE2 HIS A 13 -9.607 -2.255 -4.001 1.00 0.00 H new ATOM 149 N THR A 14 -4.609 -5.693 0.685 1.00 0.00 N ATOM 150 CA THR A 14 -3.681 -5.974 1.773 1.00 0.00 C ATOM 151 C THR A 14 -2.275 -5.492 1.434 1.00 0.00 C ATOM 152 O THR A 14 -1.765 -5.749 0.343 1.00 0.00 O ATOM 153 CB THR A 14 -3.631 -7.480 2.094 1.00 0.00 C ATOM 154 OG1 THR A 14 -4.932 -7.943 2.473 1.00 0.00 O ATOM 155 CG2 THR A 14 -2.641 -7.762 3.214 1.00 0.00 C ATOM 0 H THR A 14 -4.281 -5.986 -0.235 1.00 0.00 H new ATOM 0 HA THR A 14 -4.047 -5.435 2.647 1.00 0.00 H new ATOM 0 HB THR A 14 -3.303 -8.009 1.199 1.00 0.00 H new ATOM 0 HG1 THR A 14 -4.892 -8.901 2.674 1.00 0.00 H new ATOM 0 HG21 THR A 14 -2.623 -8.832 3.423 1.00 0.00 H new ATOM 0 HG22 THR A 14 -1.646 -7.435 2.911 1.00 0.00 H new ATOM 0 HG23 THR A 14 -2.943 -7.222 4.111 1.00 0.00 H new ATOM 163 N CYS A 15 -1.652 -4.792 2.376 1.00 0.00 N ATOM 164 CA CYS A 15 -0.304 -4.274 2.179 1.00 0.00 C ATOM 165 C CYS A 15 0.722 -5.403 2.198 1.00 0.00 C ATOM 166 O CYS A 15 0.933 -6.047 3.226 1.00 0.00 O ATOM 167 CB CYS A 15 0.034 -3.246 3.260 1.00 0.00 C ATOM 168 SG CYS A 15 1.538 -2.276 2.922 1.00 0.00 S ATOM 0 H CYS A 15 -2.060 -4.570 3.284 1.00 0.00 H new ATOM 0 HA CYS A 15 -0.268 -3.790 1.203 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -0.808 -2.563 3.372 1.00 0.00 H new ATOM 0 HB3 CYS A 15 0.154 -3.763 4.212 1.00 0.00 H new ATOM 173 N ASP A 16 1.356 -5.638 1.055 1.00 0.00 N ATOM 174 CA ASP A 16 2.361 -6.689 0.940 1.00 0.00 C ATOM 175 C ASP A 16 3.657 -6.281 1.634 1.00 0.00 C ATOM 176 O ASP A 16 4.514 -7.119 1.911 1.00 0.00 O ATOM 177 CB ASP A 16 2.634 -7.004 -0.532 1.00 0.00 C ATOM 178 CG ASP A 16 1.379 -6.940 -1.380 1.00 0.00 C ATOM 179 OD1 ASP A 16 0.762 -5.856 -1.445 1.00 0.00 O ATOM 180 OD2 ASP A 16 1.015 -7.973 -1.980 1.00 0.00 O ATOM 0 H ASP A 16 1.192 -5.115 0.195 1.00 0.00 H new ATOM 0 HA ASP A 16 1.974 -7.583 1.430 1.00 0.00 H new ATOM 0 HB2 ASP A 16 3.368 -6.299 -0.921 1.00 0.00 H new ATOM 0 HB3 ASP A 16 3.073 -7.998 -0.612 1.00 0.00 H new ATOM 185 N GLU A 17 3.791 -4.987 1.911 1.00 0.00 N ATOM 186 CA GLU A 17 4.984 -4.469 2.571 1.00 0.00 C ATOM 187 C GLU A 17 5.060 -4.953 4.016 1.00 0.00 C ATOM 188 O GLU A 17 6.110 -5.401 4.478 1.00 0.00 O ATOM 189 CB GLU A 17 4.990 -2.939 2.533 1.00 0.00 C ATOM 190 CG GLU A 17 4.973 -2.365 1.127 1.00 0.00 C ATOM 191 CD GLU A 17 6.363 -2.222 0.538 1.00 0.00 C ATOM 192 OE1 GLU A 17 6.866 -3.207 -0.042 1.00 0.00 O ATOM 193 OE2 GLU A 17 6.948 -1.125 0.658 1.00 0.00 O ATOM 0 H GLU A 17 3.090 -4.280 1.689 1.00 0.00 H new ATOM 0 HA GLU A 17 5.856 -4.843 2.035 1.00 0.00 H new ATOM 0 HB2 GLU A 17 4.123 -2.567 3.079 1.00 0.00 H new ATOM 0 HB3 GLU A 17 5.875 -2.575 3.054 1.00 0.00 H new ATOM 0 HG2 GLU A 17 4.374 -3.009 0.483 1.00 0.00 H new ATOM 0 HG3 GLU A 17 4.487 -1.389 1.143 1.00 0.00 H new ATOM 200 N CYS A 18 3.940 -4.859 4.725 1.00 0.00 N ATOM 201 CA CYS A 18 3.878 -5.286 6.118 1.00 0.00 C ATOM 202 C CYS A 18 2.844 -6.393 6.302 1.00 0.00 C ATOM 203 O CYS A 18 3.074 -7.357 7.030 1.00 0.00 O ATOM 204 CB CYS A 18 3.538 -4.100 7.022 1.00 0.00 C ATOM 205 SG CYS A 18 1.940 -3.311 6.644 1.00 0.00 S ATOM 0 H CYS A 18 3.063 -4.491 4.358 1.00 0.00 H new ATOM 0 HA CYS A 18 4.857 -5.677 6.396 1.00 0.00 H new ATOM 0 HB2 CYS A 18 3.528 -4.438 8.058 1.00 0.00 H new ATOM 0 HB3 CYS A 18 4.328 -3.354 6.937 1.00 0.00 H new ATOM 210 N GLY A 19 1.702 -6.246 5.635 1.00 0.00 N ATOM 211 CA GLY A 19 0.650 -7.240 5.738 1.00 0.00 C ATOM 212 C GLY A 19 -0.631 -6.670 6.314 1.00 0.00 C ATOM 213 O GLY A 19 -1.456 -7.403 6.860 1.00 0.00 O ATOM 0 H GLY A 19 1.488 -5.457 5.026 1.00 0.00 H new ATOM 0 HA2 GLY A 19 0.448 -7.654 4.750 1.00 0.00 H new ATOM 0 HA3 GLY A 19 0.992 -8.063 6.365 1.00 0.00 H new ATOM 217 N LYS A 20 -0.799 -5.357 6.194 1.00 0.00 N ATOM 218 CA LYS A 20 -1.989 -4.688 6.707 1.00 0.00 C ATOM 219 C LYS A 20 -3.180 -4.911 5.782 1.00 0.00 C ATOM 220 O LYS A 20 -3.020 -5.340 4.640 1.00 0.00 O ATOM 221 CB LYS A 20 -1.726 -3.189 6.867 1.00 0.00 C ATOM 222 CG LYS A 20 -1.127 -2.816 8.212 1.00 0.00 C ATOM 223 CD LYS A 20 -2.204 -2.598 9.261 1.00 0.00 C ATOM 224 CE LYS A 20 -1.609 -2.140 10.584 1.00 0.00 C ATOM 225 NZ LYS A 20 -0.976 -3.266 11.326 1.00 0.00 N ATOM 0 H LYS A 20 -0.126 -4.735 5.746 1.00 0.00 H new ATOM 0 HA LYS A 20 -2.225 -5.115 7.682 1.00 0.00 H new ATOM 0 HB2 LYS A 20 -1.053 -2.860 6.075 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -2.663 -2.648 6.734 1.00 0.00 H new ATOM 0 HG2 LYS A 20 -0.451 -3.605 8.542 1.00 0.00 H new ATOM 0 HG3 LYS A 20 -0.531 -1.909 8.107 1.00 0.00 H new ATOM 0 HD2 LYS A 20 -2.916 -1.854 8.904 1.00 0.00 H new ATOM 0 HD3 LYS A 20 -2.759 -3.524 9.412 1.00 0.00 H new ATOM 0 HE2 LYS A 20 -0.866 -1.364 10.399 1.00 0.00 H new ATOM 0 HE3 LYS A 20 -2.391 -1.694 11.199 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 -0.582 -2.914 12.222 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 -1.690 -3.996 11.525 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 -0.213 -3.676 10.750 1.00 0.00 H new ATOM 239 N ASN A 21 -4.376 -4.614 6.281 1.00 0.00 N ATOM 240 CA ASN A 21 -5.594 -4.781 5.498 1.00 0.00 C ATOM 241 C ASN A 21 -6.337 -3.455 5.358 1.00 0.00 C ATOM 242 O ASN A 21 -6.372 -2.650 6.288 1.00 0.00 O ATOM 243 CB ASN A 21 -6.506 -5.822 6.151 1.00 0.00 C ATOM 244 CG ASN A 21 -5.969 -7.233 6.005 1.00 0.00 C ATOM 245 OD1 ASN A 21 -5.079 -7.650 6.746 1.00 0.00 O ATOM 246 ND2 ASN A 21 -6.510 -7.975 5.046 1.00 0.00 N ATOM 0 H ASN A 21 -4.527 -4.256 7.224 1.00 0.00 H new ATOM 0 HA ASN A 21 -5.312 -5.127 4.503 1.00 0.00 H new ATOM 0 HB2 ASN A 21 -6.621 -5.588 7.209 1.00 0.00 H new ATOM 0 HB3 ASN A 21 -7.498 -5.765 5.702 1.00 0.00 H new ATOM 0 HD21 ASN A 21 -6.190 -8.932 4.900 1.00 0.00 H new ATOM 0 HD22 ASN A 21 -7.246 -7.588 4.455 1.00 0.00 H new ATOM 253 N PHE A 22 -6.930 -3.237 4.189 1.00 0.00 N ATOM 254 CA PHE A 22 -7.671 -2.009 3.925 1.00 0.00 C ATOM 255 C PHE A 22 -8.849 -2.274 2.992 1.00 0.00 C ATOM 256 O PHE A 22 -8.663 -2.583 1.814 1.00 0.00 O ATOM 257 CB PHE A 22 -6.749 -0.952 3.314 1.00 0.00 C ATOM 258 CG PHE A 22 -5.505 -0.704 4.118 1.00 0.00 C ATOM 259 CD1 PHE A 22 -5.494 0.246 5.127 1.00 0.00 C ATOM 260 CD2 PHE A 22 -4.347 -1.421 3.865 1.00 0.00 C ATOM 261 CE1 PHE A 22 -4.351 0.476 5.869 1.00 0.00 C ATOM 262 CE2 PHE A 22 -3.201 -1.196 4.605 1.00 0.00 C ATOM 263 CZ PHE A 22 -3.203 -0.245 5.607 1.00 0.00 C ATOM 0 H PHE A 22 -6.912 -3.895 3.409 1.00 0.00 H new ATOM 0 HA PHE A 22 -8.058 -1.638 4.874 1.00 0.00 H new ATOM 0 HB2 PHE A 22 -6.466 -1.266 2.309 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -7.299 -0.016 3.213 1.00 0.00 H new ATOM 0 HD1 PHE A 22 -6.389 0.813 5.336 1.00 0.00 H new ATOM 0 HD2 PHE A 22 -4.339 -2.164 3.081 1.00 0.00 H new ATOM 0 HE1 PHE A 22 -4.356 1.219 6.653 1.00 0.00 H new ATOM 0 HE2 PHE A 22 -2.305 -1.763 4.400 1.00 0.00 H new ATOM 0 HZ PHE A 22 -2.308 -0.066 6.184 1.00 0.00 H new ATOM 273 N CYS A 23 -10.059 -2.152 3.526 1.00 0.00 N ATOM 274 CA CYS A 23 -11.267 -2.380 2.742 1.00 0.00 C ATOM 275 C CYS A 23 -11.218 -1.604 1.430 1.00 0.00 C ATOM 276 O CYS A 23 -11.557 -2.133 0.371 1.00 0.00 O ATOM 277 CB CYS A 23 -12.504 -1.973 3.543 1.00 0.00 C ATOM 278 SG CYS A 23 -14.008 -2.867 3.085 1.00 0.00 S ATOM 0 H CYS A 23 -10.229 -1.896 4.499 1.00 0.00 H new ATOM 0 HA CYS A 23 -11.326 -3.444 2.512 1.00 0.00 H new ATOM 0 HB2 CYS A 23 -12.307 -2.135 4.603 1.00 0.00 H new ATOM 0 HB3 CYS A 23 -12.674 -0.905 3.410 1.00 0.00 H new ATOM 0 HG CYS A 23 -14.999 -2.455 3.819 1.00 0.00 H new ATOM 284 N TYR A 24 -10.796 -0.347 1.507 1.00 0.00 N ATOM 285 CA TYR A 24 -10.707 0.504 0.327 1.00 0.00 C ATOM 286 C TYR A 24 -9.252 0.776 -0.040 1.00 0.00 C ATOM 287 O TYR A 24 -8.452 1.180 0.805 1.00 0.00 O ATOM 288 CB TYR A 24 -11.440 1.825 0.568 1.00 0.00 C ATOM 289 CG TYR A 24 -11.437 2.264 2.014 1.00 0.00 C ATOM 290 CD1 TYR A 24 -12.292 1.679 2.941 1.00 0.00 C ATOM 291 CD2 TYR A 24 -10.578 3.263 2.455 1.00 0.00 C ATOM 292 CE1 TYR A 24 -12.292 2.078 4.263 1.00 0.00 C ATOM 293 CE2 TYR A 24 -10.571 3.667 3.777 1.00 0.00 C ATOM 294 CZ TYR A 24 -11.430 3.072 4.676 1.00 0.00 C ATOM 295 OH TYR A 24 -11.427 3.471 5.993 1.00 0.00 O ATOM 0 H TYR A 24 -10.510 0.105 2.375 1.00 0.00 H new ATOM 0 HA TYR A 24 -11.180 -0.020 -0.504 1.00 0.00 H new ATOM 0 HB2 TYR A 24 -10.978 2.603 -0.040 1.00 0.00 H new ATOM 0 HB3 TYR A 24 -12.471 1.726 0.229 1.00 0.00 H new ATOM 0 HD1 TYR A 24 -12.968 0.899 2.622 1.00 0.00 H new ATOM 0 HD2 TYR A 24 -9.904 3.732 1.753 1.00 0.00 H new ATOM 0 HE1 TYR A 24 -12.964 1.614 4.970 1.00 0.00 H new ATOM 0 HE2 TYR A 24 -9.896 4.444 4.104 1.00 0.00 H new ATOM 0 HH TYR A 24 -10.761 4.179 6.119 1.00 0.00 H new ATOM 305 N ILE A 25 -8.915 0.553 -1.306 1.00 0.00 N ATOM 306 CA ILE A 25 -7.557 0.775 -1.786 1.00 0.00 C ATOM 307 C ILE A 25 -7.021 2.123 -1.314 1.00 0.00 C ATOM 308 O ILE A 25 -5.909 2.213 -0.795 1.00 0.00 O ATOM 309 CB ILE A 25 -7.487 0.718 -3.323 1.00 0.00 C ATOM 310 CG1 ILE A 25 -6.029 0.678 -3.787 1.00 0.00 C ATOM 311 CG2 ILE A 25 -8.210 1.910 -3.931 1.00 0.00 C ATOM 312 CD1 ILE A 25 -5.325 -0.619 -3.455 1.00 0.00 C ATOM 0 H ILE A 25 -9.564 0.219 -2.018 1.00 0.00 H new ATOM 0 HA ILE A 25 -6.941 -0.024 -1.372 1.00 0.00 H new ATOM 0 HB ILE A 25 -7.982 -0.192 -3.661 1.00 0.00 H new ATOM 0 HG12 ILE A 25 -5.995 0.835 -4.865 1.00 0.00 H new ATOM 0 HG13 ILE A 25 -5.487 1.504 -3.327 1.00 0.00 H new ATOM 0 HG21 ILE A 25 -8.152 1.855 -5.018 1.00 0.00 H new ATOM 0 HG22 ILE A 25 -9.255 1.897 -3.623 1.00 0.00 H new ATOM 0 HG23 ILE A 25 -7.742 2.833 -3.589 1.00 0.00 H new ATOM 0 HD11 ILE A 25 -4.296 -0.577 -3.813 1.00 0.00 H new ATOM 0 HD12 ILE A 25 -5.328 -0.768 -2.375 1.00 0.00 H new ATOM 0 HD13 ILE A 25 -5.843 -1.448 -3.937 1.00 0.00 H new ATOM 324 N SER A 26 -7.822 3.168 -1.495 1.00 0.00 N ATOM 325 CA SER A 26 -7.427 4.512 -1.090 1.00 0.00 C ATOM 326 C SER A 26 -6.717 4.486 0.260 1.00 0.00 C ATOM 327 O SER A 26 -5.647 5.072 0.422 1.00 0.00 O ATOM 328 CB SER A 26 -8.653 5.426 -1.016 1.00 0.00 C ATOM 329 OG SER A 26 -8.369 6.601 -0.278 1.00 0.00 O ATOM 0 H SER A 26 -8.748 3.110 -1.919 1.00 0.00 H new ATOM 0 HA SER A 26 -6.736 4.902 -1.837 1.00 0.00 H new ATOM 0 HB2 SER A 26 -8.972 5.694 -2.023 1.00 0.00 H new ATOM 0 HB3 SER A 26 -9.481 4.892 -0.551 1.00 0.00 H new ATOM 0 HG SER A 26 -9.167 7.169 -0.247 1.00 0.00 H new ATOM 335 N ALA A 27 -7.321 3.802 1.226 1.00 0.00 N ATOM 336 CA ALA A 27 -6.746 3.697 2.561 1.00 0.00 C ATOM 337 C ALA A 27 -5.346 3.094 2.511 1.00 0.00 C ATOM 338 O ALA A 27 -4.390 3.673 3.028 1.00 0.00 O ATOM 339 CB ALA A 27 -7.649 2.866 3.461 1.00 0.00 C ATOM 0 H ALA A 27 -8.208 3.312 1.109 1.00 0.00 H new ATOM 0 HA ALA A 27 -6.665 4.702 2.974 1.00 0.00 H new ATOM 0 HB1 ALA A 27 -7.207 2.796 4.455 1.00 0.00 H new ATOM 0 HB2 ALA A 27 -8.628 3.340 3.532 1.00 0.00 H new ATOM 0 HB3 ALA A 27 -7.760 1.866 3.042 1.00 0.00 H new ATOM 345 N LEU A 28 -5.232 1.928 1.885 1.00 0.00 N ATOM 346 CA LEU A 28 -3.948 1.245 1.767 1.00 0.00 C ATOM 347 C LEU A 28 -2.875 2.191 1.237 1.00 0.00 C ATOM 348 O LEU A 28 -1.775 2.265 1.784 1.00 0.00 O ATOM 349 CB LEU A 28 -4.076 0.032 0.844 1.00 0.00 C ATOM 350 CG LEU A 28 -2.771 -0.503 0.254 1.00 0.00 C ATOM 351 CD1 LEU A 28 -1.820 -0.931 1.361 1.00 0.00 C ATOM 352 CD2 LEU A 28 -3.049 -1.662 -0.692 1.00 0.00 C ATOM 0 H LEU A 28 -6.013 1.436 1.451 1.00 0.00 H new ATOM 0 HA LEU A 28 -3.651 0.908 2.760 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -4.557 -0.773 1.400 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -4.742 0.295 0.022 1.00 0.00 H new ATOM 0 HG LEU A 28 -2.297 0.297 -0.314 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -0.897 -1.309 0.922 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -1.595 -0.076 1.998 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -2.286 -1.715 1.958 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -2.109 -2.030 -1.103 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -3.546 -2.465 -0.148 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -3.691 -1.322 -1.504 1.00 0.00 H new ATOM 364 N ARG A 29 -3.204 2.913 0.171 1.00 0.00 N ATOM 365 CA ARG A 29 -2.269 3.855 -0.432 1.00 0.00 C ATOM 366 C ARG A 29 -1.770 4.861 0.601 1.00 0.00 C ATOM 367 O ARG A 29 -0.580 5.174 0.652 1.00 0.00 O ATOM 368 CB ARG A 29 -2.933 4.590 -1.597 1.00 0.00 C ATOM 369 CG ARG A 29 -3.575 3.663 -2.616 1.00 0.00 C ATOM 370 CD ARG A 29 -2.530 2.869 -3.383 1.00 0.00 C ATOM 371 NE ARG A 29 -1.552 3.736 -4.034 1.00 0.00 N ATOM 372 CZ ARG A 29 -1.764 4.339 -5.199 1.00 0.00 C ATOM 373 NH1 ARG A 29 -2.913 4.168 -5.837 1.00 0.00 N ATOM 374 NH2 ARG A 29 -0.825 5.114 -5.727 1.00 0.00 N ATOM 0 H ARG A 29 -4.111 2.864 -0.293 1.00 0.00 H new ATOM 0 HA ARG A 29 -1.415 3.291 -0.807 1.00 0.00 H new ATOM 0 HB2 ARG A 29 -3.693 5.265 -1.204 1.00 0.00 H new ATOM 0 HB3 ARG A 29 -2.187 5.207 -2.099 1.00 0.00 H new ATOM 0 HG2 ARG A 29 -4.254 2.978 -2.109 1.00 0.00 H new ATOM 0 HG3 ARG A 29 -4.174 4.247 -3.314 1.00 0.00 H new ATOM 0 HD2 ARG A 29 -2.016 2.192 -2.700 1.00 0.00 H new ATOM 0 HD3 ARG A 29 -3.023 2.251 -4.134 1.00 0.00 H new ATOM 0 HE ARG A 29 -0.657 3.887 -3.569 1.00 0.00 H new ATOM 0 HH11 ARG A 29 -3.637 3.573 -5.434 1.00 0.00 H new ATOM 0 HH12 ARG A 29 -3.074 4.632 -6.731 1.00 0.00 H new ATOM 0 HH21 ARG A 29 0.060 5.247 -5.239 1.00 0.00 H new ATOM 0 HH22 ARG A 29 -0.989 5.576 -6.621 1.00 0.00 H new ATOM 388 N ILE A 30 -2.687 5.365 1.420 1.00 0.00 N ATOM 389 CA ILE A 30 -2.339 6.335 2.451 1.00 0.00 C ATOM 390 C ILE A 30 -1.358 5.742 3.456 1.00 0.00 C ATOM 391 O ILE A 30 -0.407 6.403 3.875 1.00 0.00 O ATOM 392 CB ILE A 30 -3.589 6.831 3.202 1.00 0.00 C ATOM 393 CG1 ILE A 30 -4.553 7.520 2.234 1.00 0.00 C ATOM 394 CG2 ILE A 30 -3.192 7.776 4.326 1.00 0.00 C ATOM 395 CD1 ILE A 30 -5.955 7.669 2.781 1.00 0.00 C ATOM 0 H ILE A 30 -3.676 5.118 1.390 1.00 0.00 H new ATOM 0 HA ILE A 30 -1.870 7.179 1.945 1.00 0.00 H new ATOM 0 HB ILE A 30 -4.097 5.971 3.639 1.00 0.00 H new ATOM 0 HG12 ILE A 30 -4.162 8.507 1.985 1.00 0.00 H new ATOM 0 HG13 ILE A 30 -4.593 6.950 1.306 1.00 0.00 H new ATOM 0 HG21 ILE A 30 -4.086 8.118 4.847 1.00 0.00 H new ATOM 0 HG22 ILE A 30 -2.541 7.254 5.027 1.00 0.00 H new ATOM 0 HG23 ILE A 30 -2.664 8.634 3.910 1.00 0.00 H new ATOM 0 HD11 ILE A 30 -6.583 8.165 2.041 1.00 0.00 H new ATOM 0 HD12 ILE A 30 -6.365 6.684 3.003 1.00 0.00 H new ATOM 0 HD13 ILE A 30 -5.928 8.265 3.693 1.00 0.00 H new ATOM 407 N HIS A 31 -1.594 4.491 3.837 1.00 0.00 N ATOM 408 CA HIS A 31 -0.729 3.806 4.791 1.00 0.00 C ATOM 409 C HIS A 31 0.656 3.570 4.197 1.00 0.00 C ATOM 410 O HIS A 31 1.671 3.823 4.845 1.00 0.00 O ATOM 411 CB HIS A 31 -1.351 2.474 5.212 1.00 0.00 C ATOM 412 CG HIS A 31 -0.348 1.471 5.693 1.00 0.00 C ATOM 413 ND1 HIS A 31 0.174 1.481 6.969 1.00 0.00 N ATOM 414 CD2 HIS A 31 0.226 0.420 5.062 1.00 0.00 C ATOM 415 CE1 HIS A 31 1.028 0.482 7.101 1.00 0.00 C ATOM 416 NE2 HIS A 31 1.077 -0.178 5.958 1.00 0.00 N ATOM 0 H HIS A 31 -2.377 3.931 3.500 1.00 0.00 H new ATOM 0 HA HIS A 31 -0.624 4.442 5.670 1.00 0.00 H new ATOM 0 HB2 HIS A 31 -2.079 2.656 6.003 1.00 0.00 H new ATOM 0 HB3 HIS A 31 -1.897 2.054 4.367 1.00 0.00 H new ATOM 0 HD1 HIS A 31 -0.062 2.155 7.697 1.00 0.00 H new ATOM 0 HD2 HIS A 31 0.048 0.110 4.043 1.00 0.00 H new ATOM 0 HE1 HIS A 31 1.591 0.245 7.992 1.00 0.00 H new ATOM 424 N GLN A 32 0.689 3.082 2.961 1.00 0.00 N ATOM 425 CA GLN A 32 1.949 2.810 2.280 1.00 0.00 C ATOM 426 C GLN A 32 2.942 3.947 2.498 1.00 0.00 C ATOM 427 O GLN A 32 4.150 3.723 2.575 1.00 0.00 O ATOM 428 CB GLN A 32 1.711 2.605 0.783 1.00 0.00 C ATOM 429 CG GLN A 32 1.103 1.254 0.443 1.00 0.00 C ATOM 430 CD GLN A 32 1.312 0.868 -1.008 1.00 0.00 C ATOM 431 OE1 GLN A 32 0.563 1.501 -1.903 1.00 0.00 O flip ATOM 432 NE2 GLN A 32 2.138 0.011 -1.321 1.00 0.00 N flip ATOM 0 H GLN A 32 -0.143 2.867 2.411 1.00 0.00 H new ATOM 0 HA GLN A 32 2.371 1.898 2.702 1.00 0.00 H new ATOM 0 HB2 GLN A 32 1.053 3.393 0.417 1.00 0.00 H new ATOM 0 HB3 GLN A 32 2.659 2.711 0.255 1.00 0.00 H new ATOM 0 HG2 GLN A 32 1.542 0.490 1.085 1.00 0.00 H new ATOM 0 HG3 GLN A 32 0.035 1.276 0.659 1.00 0.00 H new ATOM 0 HE21 GLN A 32 2.692 -0.450 -0.600 1.00 0.00 H new ATOM 0 HE22 GLN A 32 2.268 -0.238 -2.302 1.00 0.00 H new ATOM 441 N ARG A 33 2.425 5.167 2.598 1.00 0.00 N ATOM 442 CA ARG A 33 3.266 6.339 2.805 1.00 0.00 C ATOM 443 C ARG A 33 4.343 6.057 3.849 1.00 0.00 C ATOM 444 O ARG A 33 5.485 6.495 3.712 1.00 0.00 O ATOM 445 CB ARG A 33 2.415 7.533 3.244 1.00 0.00 C ATOM 446 CG ARG A 33 1.418 7.989 2.191 1.00 0.00 C ATOM 447 CD ARG A 33 0.799 9.329 2.555 1.00 0.00 C ATOM 448 NE ARG A 33 1.651 10.450 2.165 1.00 0.00 N ATOM 449 CZ ARG A 33 1.386 11.715 2.469 1.00 0.00 C ATOM 450 NH1 ARG A 33 0.298 12.020 3.164 1.00 0.00 N ATOM 451 NH2 ARG A 33 2.209 12.679 2.078 1.00 0.00 N ATOM 0 H ARG A 33 1.427 5.369 2.539 1.00 0.00 H new ATOM 0 HA ARG A 33 3.754 6.577 1.860 1.00 0.00 H new ATOM 0 HB2 ARG A 33 1.875 7.269 4.153 1.00 0.00 H new ATOM 0 HB3 ARG A 33 3.073 8.365 3.494 1.00 0.00 H new ATOM 0 HG2 ARG A 33 1.917 8.068 1.225 1.00 0.00 H new ATOM 0 HG3 ARG A 33 0.632 7.241 2.084 1.00 0.00 H new ATOM 0 HD2 ARG A 33 -0.171 9.424 2.068 1.00 0.00 H new ATOM 0 HD3 ARG A 33 0.621 9.366 3.630 1.00 0.00 H new ATOM 0 HE ARG A 33 2.496 10.250 1.630 1.00 0.00 H new ATOM 0 HH11 ARG A 33 -0.338 11.282 3.466 1.00 0.00 H new ATOM 0 HH12 ARG A 33 0.097 12.993 3.396 1.00 0.00 H new ATOM 0 HH21 ARG A 33 3.046 12.449 1.543 1.00 0.00 H new ATOM 0 HH22 ARG A 33 2.004 13.650 2.312 1.00 0.00 H new ATOM 465 N VAL A 34 3.970 5.324 4.894 1.00 0.00 N ATOM 466 CA VAL A 34 4.903 4.984 5.961 1.00 0.00 C ATOM 467 C VAL A 34 6.086 4.187 5.423 1.00 0.00 C ATOM 468 O VAL A 34 7.225 4.380 5.850 1.00 0.00 O ATOM 469 CB VAL A 34 4.213 4.170 7.071 1.00 0.00 C ATOM 470 CG1 VAL A 34 2.923 4.848 7.506 1.00 0.00 C ATOM 471 CG2 VAL A 34 3.946 2.748 6.602 1.00 0.00 C ATOM 0 H VAL A 34 3.028 4.955 5.024 1.00 0.00 H new ATOM 0 HA VAL A 34 5.262 5.924 6.379 1.00 0.00 H new ATOM 0 HB VAL A 34 4.880 4.124 7.932 1.00 0.00 H new ATOM 0 HG11 VAL A 34 2.449 4.259 8.291 1.00 0.00 H new ATOM 0 HG12 VAL A 34 3.146 5.845 7.885 1.00 0.00 H new ATOM 0 HG13 VAL A 34 2.248 4.927 6.654 1.00 0.00 H new ATOM 0 HG21 VAL A 34 3.458 2.187 7.399 1.00 0.00 H new ATOM 0 HG22 VAL A 34 3.299 2.770 5.725 1.00 0.00 H new ATOM 0 HG23 VAL A 34 4.889 2.266 6.345 1.00 0.00 H new ATOM 481 N HIS A 35 5.810 3.290 4.481 1.00 0.00 N ATOM 482 CA HIS A 35 6.852 2.464 3.882 1.00 0.00 C ATOM 483 C HIS A 35 7.759 3.300 2.984 1.00 0.00 C ATOM 484 O HIS A 35 8.972 3.091 2.945 1.00 0.00 O ATOM 485 CB HIS A 35 6.228 1.324 3.077 1.00 0.00 C ATOM 486 CG HIS A 35 5.612 0.256 3.928 1.00 0.00 C ATOM 487 ND1 HIS A 35 6.355 -0.677 4.620 1.00 0.00 N ATOM 488 CD2 HIS A 35 4.315 -0.022 4.198 1.00 0.00 C ATOM 489 CE1 HIS A 35 5.541 -1.484 5.277 1.00 0.00 C ATOM 490 NE2 HIS A 35 4.298 -1.107 5.039 1.00 0.00 N ATOM 0 H HIS A 35 4.873 3.117 4.116 1.00 0.00 H new ATOM 0 HA HIS A 35 7.455 2.043 4.686 1.00 0.00 H new ATOM 0 HB2 HIS A 35 5.466 1.733 2.414 1.00 0.00 H new ATOM 0 HB3 HIS A 35 6.994 0.876 2.444 1.00 0.00 H new ATOM 0 HD1 HIS A 35 7.373 -0.735 4.624 1.00 0.00 H new ATOM 0 HD2 HIS A 35 3.454 0.511 3.822 1.00 0.00 H new ATOM 0 HE1 HIS A 35 5.841 -2.312 5.903 1.00 0.00 H new ATOM 498 N MET A 36 7.164 4.245 2.265 1.00 0.00 N ATOM 499 CA MET A 36 7.919 5.112 1.368 1.00 0.00 C ATOM 500 C MET A 36 9.158 5.667 2.064 1.00 0.00 C ATOM 501 O MET A 36 9.053 6.393 3.052 1.00 0.00 O ATOM 502 CB MET A 36 7.039 6.261 0.874 1.00 0.00 C ATOM 503 CG MET A 36 6.219 5.912 -0.358 1.00 0.00 C ATOM 504 SD MET A 36 4.832 4.822 0.017 1.00 0.00 S ATOM 505 CE MET A 36 3.642 5.353 -1.212 1.00 0.00 C ATOM 0 H MET A 36 6.161 4.430 2.286 1.00 0.00 H new ATOM 0 HA MET A 36 8.240 4.517 0.513 1.00 0.00 H new ATOM 0 HB2 MET A 36 6.365 6.562 1.676 1.00 0.00 H new ATOM 0 HB3 MET A 36 7.670 7.120 0.649 1.00 0.00 H new ATOM 0 HG2 MET A 36 5.843 6.829 -0.811 1.00 0.00 H new ATOM 0 HG3 MET A 36 6.864 5.433 -1.095 1.00 0.00 H new ATOM 0 HE1 MET A 36 2.727 4.770 -1.108 1.00 0.00 H new ATOM 0 HE2 MET A 36 3.417 6.410 -1.068 1.00 0.00 H new ATOM 0 HE3 MET A 36 4.057 5.203 -2.209 1.00 0.00 H new ATOM 515 N GLY A 37 10.330 5.321 1.542 1.00 0.00 N ATOM 516 CA GLY A 37 11.572 5.793 2.126 1.00 0.00 C ATOM 517 C GLY A 37 12.605 6.156 1.079 1.00 0.00 C ATOM 518 O GLY A 37 13.219 7.220 1.146 1.00 0.00 O ATOM 0 H GLY A 37 10.442 4.722 0.724 1.00 0.00 H new ATOM 0 HA2 GLY A 37 11.369 6.664 2.749 1.00 0.00 H new ATOM 0 HA3 GLY A 37 11.978 5.022 2.780 1.00 0.00 H new ATOM 522 N GLU A 38 12.799 5.267 0.109 1.00 0.00 N ATOM 523 CA GLU A 38 13.768 5.499 -0.956 1.00 0.00 C ATOM 524 C GLU A 38 13.329 6.655 -1.849 1.00 0.00 C ATOM 525 O GLU A 38 12.149 6.789 -2.177 1.00 0.00 O ATOM 526 CB GLU A 38 13.950 4.232 -1.795 1.00 0.00 C ATOM 527 CG GLU A 38 15.049 3.316 -1.284 1.00 0.00 C ATOM 528 CD GLU A 38 15.365 2.189 -2.248 1.00 0.00 C ATOM 529 OE1 GLU A 38 14.470 1.356 -2.502 1.00 0.00 O ATOM 530 OE2 GLU A 38 16.508 2.142 -2.750 1.00 0.00 O ATOM 0 H GLU A 38 12.299 4.381 0.039 1.00 0.00 H new ATOM 0 HA GLU A 38 14.720 5.761 -0.495 1.00 0.00 H new ATOM 0 HB2 GLU A 38 13.010 3.681 -1.815 1.00 0.00 H new ATOM 0 HB3 GLU A 38 14.174 4.516 -2.823 1.00 0.00 H new ATOM 0 HG2 GLU A 38 15.951 3.901 -1.107 1.00 0.00 H new ATOM 0 HG3 GLU A 38 14.749 2.895 -0.325 1.00 0.00 H new ATOM 537 N LYS A 39 14.286 7.490 -2.240 1.00 0.00 N ATOM 538 CA LYS A 39 14.000 8.635 -3.096 1.00 0.00 C ATOM 539 C LYS A 39 13.282 8.198 -4.368 1.00 0.00 C ATOM 540 O LYS A 39 12.184 8.670 -4.665 1.00 0.00 O ATOM 541 CB LYS A 39 15.297 9.365 -3.455 1.00 0.00 C ATOM 542 CG LYS A 39 15.093 10.828 -3.809 1.00 0.00 C ATOM 543 CD LYS A 39 14.938 11.687 -2.565 1.00 0.00 C ATOM 544 CE LYS A 39 14.054 12.896 -2.829 1.00 0.00 C ATOM 545 NZ LYS A 39 14.811 14.008 -3.467 1.00 0.00 N ATOM 0 H LYS A 39 15.267 7.395 -1.977 1.00 0.00 H new ATOM 0 HA LYS A 39 13.347 9.314 -2.547 1.00 0.00 H new ATOM 0 HB2 LYS A 39 15.988 9.296 -2.615 1.00 0.00 H new ATOM 0 HB3 LYS A 39 15.768 8.858 -4.297 1.00 0.00 H new ATOM 0 HG2 LYS A 39 15.941 11.183 -4.394 1.00 0.00 H new ATOM 0 HG3 LYS A 39 14.208 10.931 -4.436 1.00 0.00 H new ATOM 0 HD2 LYS A 39 14.509 11.090 -1.760 1.00 0.00 H new ATOM 0 HD3 LYS A 39 15.919 12.019 -2.227 1.00 0.00 H new ATOM 0 HE2 LYS A 39 13.224 12.605 -3.473 1.00 0.00 H new ATOM 0 HE3 LYS A 39 13.623 13.242 -1.890 1.00 0.00 H new ATOM 0 HZ1 LYS A 39 14.173 14.813 -3.630 1.00 0.00 H new ATOM 0 HZ2 LYS A 39 15.588 14.303 -2.841 1.00 0.00 H new ATOM 0 HZ3 LYS A 39 15.202 13.686 -4.375 1.00 0.00 H new ATOM 559 N CYS A 40 13.907 7.294 -5.114 1.00 0.00 N ATOM 560 CA CYS A 40 13.326 6.793 -6.355 1.00 0.00 C ATOM 561 C CYS A 40 12.908 7.944 -7.264 1.00 0.00 C ATOM 562 O CYS A 40 11.802 7.953 -7.802 1.00 0.00 O ATOM 563 CB CYS A 40 12.120 5.902 -6.054 1.00 0.00 C ATOM 564 SG CYS A 40 12.552 4.252 -5.454 1.00 0.00 S ATOM 0 H CYS A 40 14.816 6.893 -4.882 1.00 0.00 H new ATOM 0 HA CYS A 40 14.085 6.204 -6.870 1.00 0.00 H new ATOM 0 HB2 CYS A 40 11.494 6.395 -5.310 1.00 0.00 H new ATOM 0 HB3 CYS A 40 11.521 5.802 -6.959 1.00 0.00 H new ATOM 0 HG CYS A 40 11.466 3.575 -5.226 1.00 0.00 H new ATOM 570 N SER A 41 13.802 8.915 -7.429 1.00 0.00 N ATOM 571 CA SER A 41 13.524 10.074 -8.269 1.00 0.00 C ATOM 572 C SER A 41 13.265 9.650 -9.711 1.00 0.00 C ATOM 573 O SER A 41 14.097 8.993 -10.336 1.00 0.00 O ATOM 574 CB SER A 41 14.693 11.059 -8.217 1.00 0.00 C ATOM 575 OG SER A 41 14.975 11.447 -6.883 1.00 0.00 O ATOM 0 H SER A 41 14.724 8.922 -6.992 1.00 0.00 H new ATOM 0 HA SER A 41 12.628 10.563 -7.886 1.00 0.00 H new ATOM 0 HB2 SER A 41 15.578 10.602 -8.661 1.00 0.00 H new ATOM 0 HB3 SER A 41 14.457 11.940 -8.813 1.00 0.00 H new ATOM 0 HG SER A 41 15.727 12.075 -6.877 1.00 0.00 H new ATOM 581 N GLY A 42 12.104 10.032 -10.234 1.00 0.00 N ATOM 582 CA GLY A 42 11.754 9.684 -11.599 1.00 0.00 C ATOM 583 C GLY A 42 12.001 8.220 -11.905 1.00 0.00 C ATOM 584 O GLY A 42 12.969 7.858 -12.573 1.00 0.00 O ATOM 0 H GLY A 42 11.399 10.576 -9.737 1.00 0.00 H new ATOM 0 HA2 GLY A 42 10.703 9.916 -11.772 1.00 0.00 H new ATOM 0 HA3 GLY A 42 12.334 10.299 -12.288 1.00 0.00 H new ATOM 588 N PRO A 43 11.110 7.349 -11.407 1.00 0.00 N ATOM 589 CA PRO A 43 11.215 5.902 -11.617 1.00 0.00 C ATOM 590 C PRO A 43 10.942 5.505 -13.063 1.00 0.00 C ATOM 591 O PRO A 43 11.720 4.772 -13.674 1.00 0.00 O ATOM 592 CB PRO A 43 10.138 5.330 -10.692 1.00 0.00 C ATOM 593 CG PRO A 43 9.144 6.431 -10.542 1.00 0.00 C ATOM 594 CD PRO A 43 9.932 7.710 -10.601 1.00 0.00 C ATOM 0 HA PRO A 43 12.218 5.531 -11.406 1.00 0.00 H new ATOM 0 HB2 PRO A 43 9.680 4.439 -11.121 1.00 0.00 H new ATOM 0 HB3 PRO A 43 10.557 5.041 -9.728 1.00 0.00 H new ATOM 0 HG2 PRO A 43 8.399 6.395 -11.336 1.00 0.00 H new ATOM 0 HG3 PRO A 43 8.607 6.346 -9.597 1.00 0.00 H new ATOM 0 HD2 PRO A 43 9.359 8.514 -11.064 1.00 0.00 H new ATOM 0 HD3 PRO A 43 10.216 8.053 -9.606 1.00 0.00 H new ATOM 602 N SER A 44 9.831 5.993 -13.606 1.00 0.00 N ATOM 603 CA SER A 44 9.453 5.686 -14.981 1.00 0.00 C ATOM 604 C SER A 44 8.720 6.862 -15.619 1.00 0.00 C ATOM 605 O SER A 44 8.195 7.731 -14.923 1.00 0.00 O ATOM 606 CB SER A 44 8.571 4.437 -15.022 1.00 0.00 C ATOM 607 OG SER A 44 9.353 3.264 -15.163 1.00 0.00 O ATOM 0 H SER A 44 9.177 6.602 -13.115 1.00 0.00 H new ATOM 0 HA SER A 44 10.364 5.498 -15.549 1.00 0.00 H new ATOM 0 HB2 SER A 44 7.980 4.376 -14.108 1.00 0.00 H new ATOM 0 HB3 SER A 44 7.869 4.511 -15.852 1.00 0.00 H new ATOM 0 HG SER A 44 10.232 3.405 -14.752 1.00 0.00 H new ATOM 613 N SER A 45 8.690 6.882 -16.947 1.00 0.00 N ATOM 614 CA SER A 45 8.025 7.953 -17.681 1.00 0.00 C ATOM 615 C SER A 45 6.510 7.858 -17.526 1.00 0.00 C ATOM 616 O SER A 45 5.940 6.768 -17.545 1.00 0.00 O ATOM 617 CB SER A 45 8.403 7.896 -19.162 1.00 0.00 C ATOM 618 OG SER A 45 8.278 9.170 -19.770 1.00 0.00 O ATOM 0 H SER A 45 9.118 6.169 -17.537 1.00 0.00 H new ATOM 0 HA SER A 45 8.356 8.905 -17.266 1.00 0.00 H new ATOM 0 HB2 SER A 45 9.428 7.539 -19.265 1.00 0.00 H new ATOM 0 HB3 SER A 45 7.763 7.180 -19.677 1.00 0.00 H new ATOM 0 HG SER A 45 8.527 9.107 -20.716 1.00 0.00 H new ATOM 624 N GLY A 46 5.864 9.010 -17.373 1.00 0.00 N ATOM 625 CA GLY A 46 4.421 9.036 -17.218 1.00 0.00 C ATOM 626 C GLY A 46 3.985 8.718 -15.801 1.00 0.00 C ATOM 627 O GLY A 46 4.839 8.443 -14.959 1.00 0.00 O ATOM 0 H GLY A 46 6.314 9.925 -17.354 1.00 0.00 H new ATOM 0 HA2 GLY A 46 4.046 10.020 -17.498 1.00 0.00 H new ATOM 0 HA3 GLY A 46 3.972 8.317 -17.903 1.00 0.00 H new TER 631 GLY A 46 HETATM 632 ZN ZN A 181 2.320 -1.577 5.067 1.00 0.00 ZN