USER MOD reduce.3.24.130724 H: found=0, std=0, add=305, rem=0, adj=16 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 14 THR OG1 : rot 53:sc= 0.0794 USER MOD Set 1.2: A 21 ASN : amide:sc= 0 X(o=0.079,f=-0.076) USER MOD Single : A 1 GLY N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 2 SER OG : rot 62:sc= 0.571 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 12 SER OG : rot 180:sc= 0 USER MOD Single : A 13 HIS : no HD1:sc= -5.46! C(o=-5.5!,f=-5.3!) 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=-2,f=0) USER MOD Single : A 36 MET CE :methyl 152:sc= -0.371 (180deg=-1.48) 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 180:sc= 0 USER MOD Single : A 45 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 2.594 -20.541 -14.683 1.00 0.00 N ATOM 2 CA GLY A 1 1.669 -19.808 -15.527 1.00 0.00 C ATOM 3 C GLY A 1 0.225 -20.000 -15.108 1.00 0.00 C ATOM 4 O GLY A 1 -0.150 -19.677 -13.981 1.00 0.00 O ATOM 0 H1 GLY A 1 3.567 -20.377 -15.010 1.00 0.00 H new ATOM 0 H2 GLY A 1 2.500 -20.215 -13.700 1.00 0.00 H new ATOM 0 H3 GLY A 1 2.379 -21.557 -14.733 1.00 0.00 H new ATOM 0 HA2 GLY A 1 1.915 -18.747 -15.495 1.00 0.00 H new ATOM 0 HA3 GLY A 1 1.790 -20.132 -16.561 1.00 0.00 H new ATOM 8 N SER A 2 -0.588 -20.528 -16.018 1.00 0.00 N ATOM 9 CA SER A 2 -2.001 -20.757 -15.738 1.00 0.00 C ATOM 10 C SER A 2 -2.592 -19.599 -14.941 1.00 0.00 C ATOM 11 O SER A 2 -3.352 -19.806 -13.995 1.00 0.00 O ATOM 12 CB SER A 2 -2.184 -22.067 -14.969 1.00 0.00 C ATOM 13 OG SER A 2 -1.798 -21.921 -13.613 1.00 0.00 O ATOM 0 H SER A 2 -0.293 -20.805 -16.954 1.00 0.00 H new ATOM 0 HA SER A 2 -2.528 -20.826 -16.690 1.00 0.00 H new ATOM 0 HB2 SER A 2 -3.227 -22.381 -15.022 1.00 0.00 H new ATOM 0 HB3 SER A 2 -1.591 -22.853 -15.437 1.00 0.00 H new ATOM 0 HG SER A 2 -2.370 -21.253 -13.180 1.00 0.00 H new ATOM 19 N SER A 3 -2.238 -18.378 -15.330 1.00 0.00 N ATOM 20 CA SER A 3 -2.729 -17.186 -14.650 1.00 0.00 C ATOM 21 C SER A 3 -4.048 -16.719 -15.258 1.00 0.00 C ATOM 22 O SER A 3 -4.071 -16.105 -16.323 1.00 0.00 O ATOM 23 CB SER A 3 -1.692 -16.064 -14.730 1.00 0.00 C ATOM 24 OG SER A 3 -0.622 -16.294 -13.831 1.00 0.00 O ATOM 0 H SER A 3 -1.612 -18.189 -16.113 1.00 0.00 H new ATOM 0 HA SER A 3 -2.900 -17.439 -13.604 1.00 0.00 H new ATOM 0 HB2 SER A 3 -1.307 -15.992 -15.747 1.00 0.00 H new ATOM 0 HB3 SER A 3 -2.166 -15.110 -14.500 1.00 0.00 H new ATOM 0 HG SER A 3 0.028 -15.564 -13.902 1.00 0.00 H new ATOM 30 N GLY A 4 -5.147 -17.016 -14.570 1.00 0.00 N ATOM 31 CA GLY A 4 -6.456 -16.620 -15.057 1.00 0.00 C ATOM 32 C GLY A 4 -7.547 -16.837 -14.027 1.00 0.00 C ATOM 33 O GLY A 4 -8.537 -17.518 -14.296 1.00 0.00 O ATOM 0 H GLY A 4 -5.154 -17.523 -13.685 1.00 0.00 H new ATOM 0 HA2 GLY A 4 -6.432 -15.568 -15.340 1.00 0.00 H new ATOM 0 HA3 GLY A 4 -6.692 -17.187 -15.957 1.00 0.00 H new ATOM 37 N SER A 5 -7.366 -16.259 -12.844 1.00 0.00 N ATOM 38 CA SER A 5 -8.341 -16.398 -11.768 1.00 0.00 C ATOM 39 C SER A 5 -8.463 -15.100 -10.976 1.00 0.00 C ATOM 40 O SER A 5 -7.461 -14.498 -10.590 1.00 0.00 O ATOM 41 CB SER A 5 -7.943 -17.543 -10.835 1.00 0.00 C ATOM 42 OG SER A 5 -7.831 -18.764 -11.545 1.00 0.00 O ATOM 0 H SER A 5 -6.554 -15.690 -12.606 1.00 0.00 H new ATOM 0 HA SER A 5 -9.309 -16.624 -12.215 1.00 0.00 H new ATOM 0 HB2 SER A 5 -6.993 -17.310 -10.353 1.00 0.00 H new ATOM 0 HB3 SER A 5 -8.685 -17.646 -10.043 1.00 0.00 H new ATOM 0 HG SER A 5 -7.574 -19.480 -10.927 1.00 0.00 H new ATOM 48 N SER A 6 -9.700 -14.674 -10.737 1.00 0.00 N ATOM 49 CA SER A 6 -9.955 -13.446 -9.994 1.00 0.00 C ATOM 50 C SER A 6 -10.589 -13.752 -8.640 1.00 0.00 C ATOM 51 O SER A 6 -11.806 -13.676 -8.480 1.00 0.00 O ATOM 52 CB SER A 6 -10.868 -12.518 -10.799 1.00 0.00 C ATOM 53 OG SER A 6 -10.650 -11.162 -10.452 1.00 0.00 O ATOM 0 H SER A 6 -10.541 -15.161 -11.047 1.00 0.00 H new ATOM 0 HA SER A 6 -9.000 -12.948 -9.825 1.00 0.00 H new ATOM 0 HB2 SER A 6 -10.686 -12.658 -11.864 1.00 0.00 H new ATOM 0 HB3 SER A 6 -11.910 -12.780 -10.617 1.00 0.00 H new ATOM 0 HG SER A 6 -11.244 -10.589 -10.981 1.00 0.00 H new ATOM 59 N GLY A 7 -9.751 -14.098 -7.667 1.00 0.00 N ATOM 60 CA GLY A 7 -10.246 -14.411 -6.339 1.00 0.00 C ATOM 61 C GLY A 7 -9.183 -15.031 -5.455 1.00 0.00 C ATOM 62 O GLY A 7 -9.229 -16.226 -5.162 1.00 0.00 O ATOM 0 H GLY A 7 -8.739 -14.167 -7.775 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -10.619 -13.501 -5.870 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -11.090 -15.096 -6.421 1.00 0.00 H new ATOM 66 N SER A 8 -8.221 -14.218 -5.030 1.00 0.00 N ATOM 67 CA SER A 8 -7.137 -14.695 -4.178 1.00 0.00 C ATOM 68 C SER A 8 -7.688 -15.403 -2.944 1.00 0.00 C ATOM 69 O SER A 8 -7.403 -16.576 -2.708 1.00 0.00 O ATOM 70 CB SER A 8 -6.242 -13.530 -3.755 1.00 0.00 C ATOM 71 OG SER A 8 -5.427 -13.095 -4.830 1.00 0.00 O ATOM 0 H SER A 8 -8.170 -13.226 -5.262 1.00 0.00 H new ATOM 0 HA SER A 8 -6.545 -15.409 -4.751 1.00 0.00 H new ATOM 0 HB2 SER A 8 -6.859 -12.702 -3.404 1.00 0.00 H new ATOM 0 HB3 SER A 8 -5.613 -13.836 -2.919 1.00 0.00 H new ATOM 0 HG SER A 8 -4.866 -12.348 -4.534 1.00 0.00 H new ATOM 77 N GLY A 9 -8.480 -14.679 -2.158 1.00 0.00 N ATOM 78 CA GLY A 9 -9.058 -15.252 -0.957 1.00 0.00 C ATOM 79 C GLY A 9 -9.799 -14.226 -0.123 1.00 0.00 C ATOM 80 O GLY A 9 -10.864 -14.512 0.421 1.00 0.00 O ATOM 0 H GLY A 9 -8.731 -13.706 -2.332 1.00 0.00 H new ATOM 0 HA2 GLY A 9 -9.743 -16.053 -1.234 1.00 0.00 H new ATOM 0 HA3 GLY A 9 -8.268 -15.702 -0.356 1.00 0.00 H new ATOM 84 N GLU A 10 -9.232 -13.028 -0.021 1.00 0.00 N ATOM 85 CA GLU A 10 -9.845 -11.957 0.755 1.00 0.00 C ATOM 86 C GLU A 10 -10.287 -10.812 -0.152 1.00 0.00 C ATOM 87 O GLU A 10 -9.567 -10.415 -1.068 1.00 0.00 O ATOM 88 CB GLU A 10 -8.866 -11.437 1.810 1.00 0.00 C ATOM 89 CG GLU A 10 -9.485 -10.440 2.776 1.00 0.00 C ATOM 90 CD GLU A 10 -8.789 -10.424 4.123 1.00 0.00 C ATOM 91 OE1 GLU A 10 -7.587 -10.761 4.173 1.00 0.00 O ATOM 92 OE2 GLU A 10 -9.444 -10.074 5.126 1.00 0.00 O ATOM 0 H GLU A 10 -8.350 -12.775 -0.466 1.00 0.00 H new ATOM 0 HA GLU A 10 -10.725 -12.363 1.254 1.00 0.00 H new ATOM 0 HB2 GLU A 10 -8.472 -12.281 2.376 1.00 0.00 H new ATOM 0 HB3 GLU A 10 -8.020 -10.967 1.308 1.00 0.00 H new ATOM 0 HG2 GLU A 10 -9.444 -9.443 2.338 1.00 0.00 H new ATOM 0 HG3 GLU A 10 -10.538 -10.683 2.918 1.00 0.00 H new ATOM 99 N LYS A 11 -11.479 -10.285 0.109 1.00 0.00 N ATOM 100 CA LYS A 11 -12.020 -9.186 -0.681 1.00 0.00 C ATOM 101 C LYS A 11 -11.673 -7.840 -0.051 1.00 0.00 C ATOM 102 O LYS A 11 -12.529 -6.965 0.077 1.00 0.00 O ATOM 103 CB LYS A 11 -13.538 -9.323 -0.812 1.00 0.00 C ATOM 104 CG LYS A 11 -13.972 -10.181 -1.989 1.00 0.00 C ATOM 105 CD LYS A 11 -13.776 -9.456 -3.309 1.00 0.00 C ATOM 106 CE LYS A 11 -14.910 -8.480 -3.583 1.00 0.00 C ATOM 107 NZ LYS A 11 -15.060 -8.199 -5.038 1.00 0.00 N ATOM 0 H LYS A 11 -12.089 -10.602 0.863 1.00 0.00 H new ATOM 0 HA LYS A 11 -11.571 -9.230 -1.673 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -13.936 -9.753 0.107 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -13.976 -8.330 -0.915 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -13.400 -11.109 -1.994 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -15.021 -10.453 -1.875 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -12.828 -8.918 -3.293 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -13.716 -10.183 -4.119 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -15.843 -8.888 -3.194 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -14.723 -7.548 -3.050 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -15.843 -7.530 -5.183 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -14.179 -7.786 -5.404 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -15.263 -9.085 -5.543 1.00 0.00 H new ATOM 121 N SER A 12 -10.413 -7.682 0.340 1.00 0.00 N ATOM 122 CA SER A 12 -9.954 -6.444 0.959 1.00 0.00 C ATOM 123 C SER A 12 -8.485 -6.188 0.637 1.00 0.00 C ATOM 124 O SER A 12 -7.635 -7.059 0.824 1.00 0.00 O ATOM 125 CB SER A 12 -10.153 -6.502 2.474 1.00 0.00 C ATOM 126 OG SER A 12 -11.530 -6.543 2.806 1.00 0.00 O ATOM 0 H SER A 12 -9.691 -8.396 0.239 1.00 0.00 H new ATOM 0 HA SER A 12 -10.545 -5.623 0.553 1.00 0.00 H new ATOM 0 HB2 SER A 12 -9.652 -7.383 2.876 1.00 0.00 H new ATOM 0 HB3 SER A 12 -9.689 -5.632 2.938 1.00 0.00 H new ATOM 0 HG SER A 12 -11.631 -6.581 3.780 1.00 0.00 H new ATOM 132 N HIS A 13 -8.193 -4.985 0.152 1.00 0.00 N ATOM 133 CA HIS A 13 -6.826 -4.612 -0.196 1.00 0.00 C ATOM 134 C HIS A 13 -5.891 -4.805 0.994 1.00 0.00 C ATOM 135 O HIS A 13 -6.057 -4.171 2.037 1.00 0.00 O ATOM 136 CB HIS A 13 -6.776 -3.159 -0.669 1.00 0.00 C ATOM 137 CG HIS A 13 -7.877 -2.801 -1.620 1.00 0.00 C ATOM 138 ND1 HIS A 13 -7.757 -2.917 -2.988 1.00 0.00 N ATOM 139 CD2 HIS A 13 -9.124 -2.327 -1.392 1.00 0.00 C ATOM 140 CE1 HIS A 13 -8.882 -2.529 -3.561 1.00 0.00 C ATOM 141 NE2 HIS A 13 -9.729 -2.167 -2.614 1.00 0.00 N ATOM 0 H HIS A 13 -8.884 -4.252 -0.009 1.00 0.00 H new ATOM 0 HA HIS A 13 -6.493 -5.261 -1.006 1.00 0.00 H new ATOM 0 HB2 HIS A 13 -6.828 -2.501 0.198 1.00 0.00 H new ATOM 0 HB3 HIS A 13 -5.816 -2.975 -1.151 1.00 0.00 H new ATOM 0 HD2 HIS A 13 -9.562 -2.114 -0.428 1.00 0.00 H new ATOM 0 HE1 HIS A 13 -9.076 -2.511 -4.623 1.00 0.00 H new ATOM 0 HE2 HIS A 13 -10.678 -1.825 -2.766 1.00 0.00 H new ATOM 149 N THR A 14 -4.907 -5.684 0.832 1.00 0.00 N ATOM 150 CA THR A 14 -3.947 -5.961 1.892 1.00 0.00 C ATOM 151 C THR A 14 -2.558 -5.454 1.523 1.00 0.00 C ATOM 152 O THR A 14 -2.116 -5.596 0.383 1.00 0.00 O ATOM 153 CB THR A 14 -3.866 -7.469 2.197 1.00 0.00 C ATOM 154 OG1 THR A 14 -5.146 -7.954 2.616 1.00 0.00 O ATOM 155 CG2 THR A 14 -2.833 -7.748 3.278 1.00 0.00 C ATOM 0 H THR A 14 -4.754 -6.217 -0.024 1.00 0.00 H new ATOM 0 HA THR A 14 -4.298 -5.436 2.780 1.00 0.00 H new ATOM 0 HB THR A 14 -3.563 -7.985 1.286 1.00 0.00 H new ATOM 0 HG1 THR A 14 -5.823 -7.704 1.953 1.00 0.00 H new ATOM 0 HG21 THR A 14 -2.794 -8.819 3.476 1.00 0.00 H new ATOM 0 HG22 THR A 14 -1.854 -7.405 2.943 1.00 0.00 H new ATOM 0 HG23 THR A 14 -3.110 -7.220 4.191 1.00 0.00 H new ATOM 163 N CYS A 15 -1.872 -4.861 2.495 1.00 0.00 N ATOM 164 CA CYS A 15 -0.532 -4.331 2.273 1.00 0.00 C ATOM 165 C CYS A 15 0.508 -5.447 2.317 1.00 0.00 C ATOM 166 O CYS A 15 0.724 -6.067 3.358 1.00 0.00 O ATOM 167 CB CYS A 15 -0.200 -3.268 3.322 1.00 0.00 C ATOM 168 SG CYS A 15 1.295 -2.296 2.949 1.00 0.00 S ATOM 0 H CYS A 15 -2.223 -4.736 3.445 1.00 0.00 H new ATOM 0 HA CYS A 15 -0.509 -3.874 1.284 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -1.047 -2.589 3.416 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -0.072 -3.755 4.289 1.00 0.00 H new ATOM 173 N ASP A 16 1.148 -5.697 1.180 1.00 0.00 N ATOM 174 CA ASP A 16 2.166 -6.737 1.088 1.00 0.00 C ATOM 175 C ASP A 16 3.448 -6.307 1.795 1.00 0.00 C ATOM 176 O ASP A 16 4.302 -7.135 2.108 1.00 0.00 O ATOM 177 CB ASP A 16 2.462 -7.064 -0.376 1.00 0.00 C ATOM 178 CG ASP A 16 1.379 -7.915 -1.010 1.00 0.00 C ATOM 179 OD1 ASP A 16 0.946 -8.896 -0.370 1.00 0.00 O ATOM 180 OD2 ASP A 16 0.964 -7.600 -2.145 1.00 0.00 O ATOM 0 H ASP A 16 0.980 -5.194 0.309 1.00 0.00 H new ATOM 0 HA ASP A 16 1.782 -7.630 1.581 1.00 0.00 H new ATOM 0 HB2 ASP A 16 2.567 -6.136 -0.938 1.00 0.00 H new ATOM 0 HB3 ASP A 16 3.416 -7.587 -0.443 1.00 0.00 H new ATOM 185 N GLU A 17 3.573 -5.006 2.042 1.00 0.00 N ATOM 186 CA GLU A 17 4.752 -4.467 2.710 1.00 0.00 C ATOM 187 C GLU A 17 4.814 -4.930 4.162 1.00 0.00 C ATOM 188 O GLU A 17 5.873 -5.315 4.659 1.00 0.00 O ATOM 189 CB GLU A 17 4.744 -2.938 2.651 1.00 0.00 C ATOM 190 CG GLU A 17 4.668 -2.384 1.238 1.00 0.00 C ATOM 191 CD GLU A 17 6.030 -2.276 0.580 1.00 0.00 C ATOM 192 OE1 GLU A 17 7.030 -2.120 1.311 1.00 0.00 O ATOM 193 OE2 GLU A 17 6.095 -2.347 -0.665 1.00 0.00 O ATOM 0 H GLU A 17 2.874 -4.308 1.790 1.00 0.00 H new ATOM 0 HA GLU A 17 5.635 -4.839 2.190 1.00 0.00 H new ATOM 0 HB2 GLU A 17 3.895 -2.565 3.225 1.00 0.00 H new ATOM 0 HB3 GLU A 17 5.646 -2.559 3.133 1.00 0.00 H new ATOM 0 HG2 GLU A 17 4.027 -3.026 0.634 1.00 0.00 H new ATOM 0 HG3 GLU A 17 4.201 -1.399 1.262 1.00 0.00 H new ATOM 200 N CYS A 18 3.671 -4.890 4.839 1.00 0.00 N ATOM 201 CA CYS A 18 3.594 -5.305 6.235 1.00 0.00 C ATOM 202 C CYS A 18 2.562 -6.414 6.417 1.00 0.00 C ATOM 203 O CYS A 18 2.772 -7.352 7.185 1.00 0.00 O ATOM 204 CB CYS A 18 3.237 -4.112 7.124 1.00 0.00 C ATOM 205 SG CYS A 18 1.671 -3.295 6.680 1.00 0.00 S ATOM 0 H CYS A 18 2.785 -4.574 4.443 1.00 0.00 H new ATOM 0 HA CYS A 18 4.571 -5.690 6.528 1.00 0.00 H new ATOM 0 HB2 CYS A 18 3.178 -4.449 8.159 1.00 0.00 H new ATOM 0 HB3 CYS A 18 4.043 -3.380 7.073 1.00 0.00 H new ATOM 210 N GLY A 19 1.447 -6.301 5.702 1.00 0.00 N ATOM 211 CA GLY A 19 0.399 -7.300 5.798 1.00 0.00 C ATOM 212 C GLY A 19 -0.879 -6.746 6.396 1.00 0.00 C ATOM 213 O GLY A 19 -1.698 -7.492 6.932 1.00 0.00 O ATOM 0 H GLY A 19 1.251 -5.535 5.058 1.00 0.00 H new ATOM 0 HA2 GLY A 19 0.189 -7.698 4.805 1.00 0.00 H new ATOM 0 HA3 GLY A 19 0.750 -8.133 6.407 1.00 0.00 H new ATOM 217 N LYS A 20 -1.050 -5.431 6.306 1.00 0.00 N ATOM 218 CA LYS A 20 -2.237 -4.775 6.843 1.00 0.00 C ATOM 219 C LYS A 20 -3.430 -4.961 5.911 1.00 0.00 C ATOM 220 O LYS A 20 -3.273 -5.370 4.761 1.00 0.00 O ATOM 221 CB LYS A 20 -1.969 -3.283 7.054 1.00 0.00 C ATOM 222 CG LYS A 20 -1.290 -2.968 8.375 1.00 0.00 C ATOM 223 CD LYS A 20 -2.306 -2.712 9.476 1.00 0.00 C ATOM 224 CE LYS A 20 -1.625 -2.393 10.799 1.00 0.00 C ATOM 225 NZ LYS A 20 -2.545 -2.581 11.955 1.00 0.00 N ATOM 0 H LYS A 20 -0.381 -4.798 5.866 1.00 0.00 H new ATOM 0 HA LYS A 20 -2.473 -5.235 7.803 1.00 0.00 H new ATOM 0 HB2 LYS A 20 -1.346 -2.915 6.238 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -2.914 -2.742 7.003 1.00 0.00 H new ATOM 0 HG2 LYS A 20 -0.644 -3.798 8.660 1.00 0.00 H new ATOM 0 HG3 LYS A 20 -0.651 -2.093 8.257 1.00 0.00 H new ATOM 0 HD2 LYS A 20 -2.954 -1.883 9.190 1.00 0.00 H new ATOM 0 HD3 LYS A 20 -2.943 -3.588 9.595 1.00 0.00 H new ATOM 0 HE2 LYS A 20 -0.752 -3.034 10.922 1.00 0.00 H new ATOM 0 HE3 LYS A 20 -1.266 -1.364 10.784 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 -2.044 -2.354 12.838 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 -3.366 -1.951 11.851 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 -2.868 -3.569 11.985 1.00 0.00 H new ATOM 239 N ASN A 21 -4.621 -4.657 6.414 1.00 0.00 N ATOM 240 CA ASN A 21 -5.841 -4.791 5.626 1.00 0.00 C ATOM 241 C ASN A 21 -6.582 -3.460 5.541 1.00 0.00 C ATOM 242 O ASN A 21 -6.729 -2.754 6.539 1.00 0.00 O ATOM 243 CB ASN A 21 -6.753 -5.857 6.235 1.00 0.00 C ATOM 244 CG ASN A 21 -6.471 -7.242 5.684 1.00 0.00 C ATOM 245 OD1 ASN A 21 -7.217 -7.754 4.849 1.00 0.00 O ATOM 246 ND2 ASN A 21 -5.390 -7.856 6.151 1.00 0.00 N ATOM 0 H ASN A 21 -4.768 -4.316 7.364 1.00 0.00 H new ATOM 0 HA ASN A 21 -5.561 -5.096 4.618 1.00 0.00 H new ATOM 0 HB2 ASN A 21 -6.624 -5.866 7.317 1.00 0.00 H new ATOM 0 HB3 ASN A 21 -7.793 -5.596 6.040 1.00 0.00 H new ATOM 0 HD21 ASN A 21 -5.150 -8.790 5.818 1.00 0.00 H new ATOM 0 HD22 ASN A 21 -4.800 -7.394 6.843 1.00 0.00 H new ATOM 253 N PHE A 22 -7.049 -3.124 4.343 1.00 0.00 N ATOM 254 CA PHE A 22 -7.775 -1.878 4.127 1.00 0.00 C ATOM 255 C PHE A 22 -8.967 -2.096 3.200 1.00 0.00 C ATOM 256 O PHE A 22 -8.800 -2.385 2.014 1.00 0.00 O ATOM 257 CB PHE A 22 -6.844 -0.816 3.538 1.00 0.00 C ATOM 258 CG PHE A 22 -5.575 -0.631 4.319 1.00 0.00 C ATOM 259 CD1 PHE A 22 -4.481 -1.452 4.095 1.00 0.00 C ATOM 260 CD2 PHE A 22 -5.475 0.364 5.278 1.00 0.00 C ATOM 261 CE1 PHE A 22 -3.313 -1.284 4.813 1.00 0.00 C ATOM 262 CE2 PHE A 22 -4.308 0.537 5.999 1.00 0.00 C ATOM 263 CZ PHE A 22 -3.226 -0.288 5.766 1.00 0.00 C ATOM 0 H PHE A 22 -6.938 -3.697 3.507 1.00 0.00 H new ATOM 0 HA PHE A 22 -8.146 -1.531 5.091 1.00 0.00 H new ATOM 0 HB2 PHE A 22 -6.594 -1.092 2.514 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -7.374 0.135 3.492 1.00 0.00 H new ATOM 0 HD1 PHE A 22 -4.542 -2.232 3.351 1.00 0.00 H new ATOM 0 HD2 PHE A 22 -6.319 1.012 5.465 1.00 0.00 H new ATOM 0 HE1 PHE A 22 -2.468 -1.931 4.629 1.00 0.00 H new ATOM 0 HE2 PHE A 22 -4.243 1.317 6.744 1.00 0.00 H new ATOM 0 HZ PHE A 22 -2.313 -0.155 6.328 1.00 0.00 H new ATOM 273 N CYS A 23 -10.168 -1.957 3.749 1.00 0.00 N ATOM 274 CA CYS A 23 -11.389 -2.141 2.972 1.00 0.00 C ATOM 275 C CYS A 23 -11.344 -1.321 1.686 1.00 0.00 C ATOM 276 O CYS A 23 -11.723 -1.802 0.618 1.00 0.00 O ATOM 277 CB CYS A 23 -12.611 -1.744 3.802 1.00 0.00 C ATOM 278 SG CYS A 23 -14.192 -2.041 2.977 1.00 0.00 S ATOM 0 H CYS A 23 -10.323 -1.718 4.728 1.00 0.00 H new ATOM 0 HA CYS A 23 -11.466 -3.195 2.707 1.00 0.00 H new ATOM 0 HB2 CYS A 23 -12.594 -2.297 4.741 1.00 0.00 H new ATOM 0 HB3 CYS A 23 -12.538 -0.686 4.054 1.00 0.00 H new ATOM 0 HG CYS A 23 -15.165 -1.676 3.758 1.00 0.00 H new ATOM 284 N TYR A 24 -10.881 -0.082 1.797 1.00 0.00 N ATOM 285 CA TYR A 24 -10.790 0.807 0.645 1.00 0.00 C ATOM 286 C TYR A 24 -9.337 1.010 0.226 1.00 0.00 C ATOM 287 O TYR A 24 -8.504 1.440 1.024 1.00 0.00 O ATOM 288 CB TYR A 24 -11.434 2.157 0.963 1.00 0.00 C ATOM 289 CG TYR A 24 -11.342 2.543 2.422 1.00 0.00 C ATOM 290 CD1 TYR A 24 -12.081 1.869 3.387 1.00 0.00 C ATOM 291 CD2 TYR A 24 -10.515 3.580 2.836 1.00 0.00 C ATOM 292 CE1 TYR A 24 -12.001 2.219 4.721 1.00 0.00 C ATOM 293 CE2 TYR A 24 -10.428 3.936 4.168 1.00 0.00 C ATOM 294 CZ TYR A 24 -11.173 3.252 5.107 1.00 0.00 C ATOM 295 OH TYR A 24 -11.089 3.603 6.435 1.00 0.00 O ATOM 0 H TYR A 24 -10.562 0.330 2.674 1.00 0.00 H new ATOM 0 HA TYR A 24 -11.326 0.342 -0.183 1.00 0.00 H new ATOM 0 HB2 TYR A 24 -10.955 2.929 0.361 1.00 0.00 H new ATOM 0 HB3 TYR A 24 -12.483 2.128 0.669 1.00 0.00 H new ATOM 0 HD1 TYR A 24 -12.729 1.058 3.089 1.00 0.00 H new ATOM 0 HD2 TYR A 24 -9.930 4.117 2.104 1.00 0.00 H new ATOM 0 HE1 TYR A 24 -12.584 1.686 5.458 1.00 0.00 H new ATOM 0 HE2 TYR A 24 -9.781 4.745 4.473 1.00 0.00 H new ATOM 0 HH TYR A 24 -10.461 4.348 6.537 1.00 0.00 H new ATOM 305 N ILE A 25 -9.042 0.697 -1.031 1.00 0.00 N ATOM 306 CA ILE A 25 -7.690 0.847 -1.557 1.00 0.00 C ATOM 307 C ILE A 25 -7.098 2.199 -1.176 1.00 0.00 C ATOM 308 O ILE A 25 -5.959 2.283 -0.719 1.00 0.00 O ATOM 309 CB ILE A 25 -7.664 0.701 -3.090 1.00 0.00 C ATOM 310 CG1 ILE A 25 -6.225 0.540 -3.584 1.00 0.00 C ATOM 311 CG2 ILE A 25 -8.324 1.904 -3.748 1.00 0.00 C ATOM 312 CD1 ILE A 25 -5.519 -0.666 -3.005 1.00 0.00 C ATOM 0 H ILE A 25 -9.720 0.338 -1.704 1.00 0.00 H new ATOM 0 HA ILE A 25 -7.089 0.053 -1.114 1.00 0.00 H new ATOM 0 HB ILE A 25 -8.225 -0.192 -3.365 1.00 0.00 H new ATOM 0 HG12 ILE A 25 -6.229 0.461 -4.671 1.00 0.00 H new ATOM 0 HG13 ILE A 25 -5.660 1.437 -3.332 1.00 0.00 H new ATOM 0 HG21 ILE A 25 -8.298 1.786 -4.831 1.00 0.00 H new ATOM 0 HG22 ILE A 25 -9.360 1.978 -3.416 1.00 0.00 H new ATOM 0 HG23 ILE A 25 -7.788 2.811 -3.469 1.00 0.00 H new ATOM 0 HD11 ILE A 25 -4.504 -0.717 -3.399 1.00 0.00 H new ATOM 0 HD12 ILE A 25 -5.483 -0.580 -1.919 1.00 0.00 H new ATOM 0 HD13 ILE A 25 -6.061 -1.571 -3.279 1.00 0.00 H new ATOM 324 N SER A 26 -7.881 3.257 -1.366 1.00 0.00 N ATOM 325 CA SER A 26 -7.434 4.607 -1.043 1.00 0.00 C ATOM 326 C SER A 26 -6.659 4.623 0.271 1.00 0.00 C ATOM 327 O SER A 26 -5.587 5.220 0.364 1.00 0.00 O ATOM 328 CB SER A 26 -8.631 5.556 -0.955 1.00 0.00 C ATOM 329 OG SER A 26 -9.085 5.926 -2.245 1.00 0.00 O ATOM 0 H SER A 26 -8.828 3.205 -1.742 1.00 0.00 H new ATOM 0 HA SER A 26 -6.771 4.944 -1.839 1.00 0.00 H new ATOM 0 HB2 SER A 26 -9.440 5.075 -0.405 1.00 0.00 H new ATOM 0 HB3 SER A 26 -8.351 6.448 -0.395 1.00 0.00 H new ATOM 0 HG SER A 26 -9.851 6.531 -2.161 1.00 0.00 H new ATOM 335 N ALA A 27 -7.211 3.963 1.284 1.00 0.00 N ATOM 336 CA ALA A 27 -6.571 3.900 2.592 1.00 0.00 C ATOM 337 C ALA A 27 -5.176 3.294 2.492 1.00 0.00 C ATOM 338 O ALA A 27 -4.188 3.917 2.884 1.00 0.00 O ATOM 339 CB ALA A 27 -7.429 3.098 3.560 1.00 0.00 C ATOM 0 H ALA A 27 -8.099 3.465 1.224 1.00 0.00 H new ATOM 0 HA ALA A 27 -6.470 4.918 2.970 1.00 0.00 H new ATOM 0 HB1 ALA A 27 -6.940 3.059 4.533 1.00 0.00 H new ATOM 0 HB2 ALA A 27 -8.404 3.575 3.663 1.00 0.00 H new ATOM 0 HB3 ALA A 27 -7.559 2.085 3.178 1.00 0.00 H new ATOM 345 N LEU A 28 -5.101 2.076 1.967 1.00 0.00 N ATOM 346 CA LEU A 28 -3.825 1.385 1.817 1.00 0.00 C ATOM 347 C LEU A 28 -2.769 2.313 1.226 1.00 0.00 C ATOM 348 O LEU A 28 -1.652 2.405 1.737 1.00 0.00 O ATOM 349 CB LEU A 28 -3.992 0.152 0.926 1.00 0.00 C ATOM 350 CG LEU A 28 -2.709 -0.416 0.318 1.00 0.00 C ATOM 351 CD1 LEU A 28 -1.784 -0.931 1.410 1.00 0.00 C ATOM 352 CD2 LEU A 28 -3.033 -1.523 -0.674 1.00 0.00 C ATOM 0 H LEU A 28 -5.908 1.547 1.638 1.00 0.00 H new ATOM 0 HA LEU A 28 -3.493 1.070 2.806 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -4.471 -0.633 1.512 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -4.674 0.405 0.114 1.00 0.00 H new ATOM 0 HG LEU A 28 -2.198 0.385 -0.216 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -0.876 -1.332 0.959 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -1.525 -0.113 2.083 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -2.287 -1.718 1.972 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -2.108 -1.915 -1.097 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -3.567 -2.324 -0.163 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -3.657 -1.124 -1.474 1.00 0.00 H new ATOM 364 N ARG A 29 -3.130 3.002 0.149 1.00 0.00 N ATOM 365 CA ARG A 29 -2.214 3.925 -0.510 1.00 0.00 C ATOM 366 C ARG A 29 -1.668 4.949 0.480 1.00 0.00 C ATOM 367 O ARG A 29 -0.473 5.248 0.483 1.00 0.00 O ATOM 368 CB ARG A 29 -2.920 4.641 -1.664 1.00 0.00 C ATOM 369 CG ARG A 29 -3.603 3.698 -2.639 1.00 0.00 C ATOM 370 CD ARG A 29 -2.591 2.877 -3.422 1.00 0.00 C ATOM 371 NE ARG A 29 -1.588 3.718 -4.071 1.00 0.00 N ATOM 372 CZ ARG A 29 -0.546 3.236 -4.739 1.00 0.00 C ATOM 373 NH1 ARG A 29 -0.371 1.926 -4.846 1.00 0.00 N ATOM 374 NH2 ARG A 29 0.323 4.066 -5.301 1.00 0.00 N ATOM 0 H ARG A 29 -4.050 2.939 -0.286 1.00 0.00 H new ATOM 0 HA ARG A 29 -1.379 3.347 -0.906 1.00 0.00 H new ATOM 0 HB2 ARG A 29 -3.662 5.327 -1.255 1.00 0.00 H new ATOM 0 HB3 ARG A 29 -2.192 5.245 -2.205 1.00 0.00 H new ATOM 0 HG2 ARG A 29 -4.271 3.031 -2.094 1.00 0.00 H new ATOM 0 HG3 ARG A 29 -4.220 4.272 -3.330 1.00 0.00 H new ATOM 0 HD2 ARG A 29 -2.096 2.175 -2.750 1.00 0.00 H new ATOM 0 HD3 ARG A 29 -3.110 2.285 -4.176 1.00 0.00 H new ATOM 0 HE ARG A 29 -1.694 4.731 -4.008 1.00 0.00 H new ATOM 0 HH11 ARG A 29 -1.037 1.286 -4.415 1.00 0.00 H new ATOM 0 HH12 ARG A 29 0.430 1.559 -5.360 1.00 0.00 H new ATOM 0 HH21 ARG A 29 0.191 5.074 -5.220 1.00 0.00 H new ATOM 0 HH22 ARG A 29 1.123 3.696 -5.814 1.00 0.00 H new ATOM 388 N ILE A 30 -2.550 5.484 1.318 1.00 0.00 N ATOM 389 CA ILE A 30 -2.156 6.473 2.313 1.00 0.00 C ATOM 390 C ILE A 30 -1.188 5.876 3.329 1.00 0.00 C ATOM 391 O ILE A 30 -0.261 6.545 3.788 1.00 0.00 O ATOM 392 CB ILE A 30 -3.378 7.041 3.057 1.00 0.00 C ATOM 393 CG1 ILE A 30 -4.320 7.743 2.076 1.00 0.00 C ATOM 394 CG2 ILE A 30 -2.934 8.000 4.151 1.00 0.00 C ATOM 395 CD1 ILE A 30 -5.673 8.072 2.667 1.00 0.00 C ATOM 0 H ILE A 30 -3.542 5.249 1.327 1.00 0.00 H new ATOM 0 HA ILE A 30 -1.661 7.281 1.775 1.00 0.00 H new ATOM 0 HB ILE A 30 -3.917 6.215 3.521 1.00 0.00 H new ATOM 0 HG12 ILE A 30 -3.850 8.664 1.730 1.00 0.00 H new ATOM 0 HG13 ILE A 30 -4.459 7.108 1.201 1.00 0.00 H new ATOM 0 HG21 ILE A 30 -3.810 8.393 4.668 1.00 0.00 H new ATOM 0 HG22 ILE A 30 -2.300 7.472 4.863 1.00 0.00 H new ATOM 0 HG23 ILE A 30 -2.374 8.824 3.708 1.00 0.00 H new ATOM 0 HD11 ILE A 30 -6.287 8.568 1.916 1.00 0.00 H new ATOM 0 HD12 ILE A 30 -6.163 7.153 2.988 1.00 0.00 H new ATOM 0 HD13 ILE A 30 -5.545 8.733 3.524 1.00 0.00 H new ATOM 407 N HIS A 31 -1.409 4.612 3.676 1.00 0.00 N ATOM 408 CA HIS A 31 -0.555 3.923 4.636 1.00 0.00 C ATOM 409 C HIS A 31 0.788 3.560 4.008 1.00 0.00 C ATOM 410 O HIS A 31 1.823 3.597 4.671 1.00 0.00 O ATOM 411 CB HIS A 31 -1.247 2.661 5.153 1.00 0.00 C ATOM 412 CG HIS A 31 -0.294 1.603 5.619 1.00 0.00 C ATOM 413 ND1 HIS A 31 0.318 1.632 6.854 1.00 0.00 N ATOM 414 CD2 HIS A 31 0.150 0.480 5.007 1.00 0.00 C ATOM 415 CE1 HIS A 31 1.098 0.574 6.982 1.00 0.00 C ATOM 416 NE2 HIS A 31 1.014 -0.142 5.875 1.00 0.00 N ATOM 0 H HIS A 31 -2.172 4.045 3.307 1.00 0.00 H new ATOM 0 HA HIS A 31 -0.374 4.598 5.473 1.00 0.00 H new ATOM 0 HB2 HIS A 31 -1.908 2.931 5.976 1.00 0.00 H new ATOM 0 HB3 HIS A 31 -1.874 2.250 4.362 1.00 0.00 H new ATOM 0 HD1 HIS A 31 0.189 2.358 7.559 1.00 0.00 H new ATOM 0 HD2 HIS A 31 -0.124 0.137 4.020 1.00 0.00 H new ATOM 0 HE1 HIS A 31 1.702 0.335 7.845 1.00 0.00 H new ATOM 424 N GLN A 32 0.760 3.209 2.726 1.00 0.00 N ATOM 425 CA GLN A 32 1.975 2.839 2.010 1.00 0.00 C ATOM 426 C GLN A 32 3.030 3.934 2.125 1.00 0.00 C ATOM 427 O GLN A 32 4.228 3.668 2.023 1.00 0.00 O ATOM 428 CB GLN A 32 1.661 2.569 0.537 1.00 0.00 C ATOM 429 CG GLN A 32 1.066 1.193 0.284 1.00 0.00 C ATOM 430 CD GLN A 32 1.200 0.757 -1.162 1.00 0.00 C ATOM 431 OE1 GLN A 32 0.466 1.417 -2.050 1.00 0.00 O flip ATOM 432 NE2 GLN A 32 1.954 -0.163 -1.478 1.00 0.00 N flip ATOM 0 H GLN A 32 -0.090 3.173 2.163 1.00 0.00 H new ATOM 0 HA GLN A 32 2.371 1.930 2.463 1.00 0.00 H new ATOM 0 HB2 GLN A 32 0.966 3.328 0.177 1.00 0.00 H new ATOM 0 HB3 GLN A 32 2.576 2.673 -0.046 1.00 0.00 H new ATOM 0 HG2 GLN A 32 1.560 0.464 0.927 1.00 0.00 H new ATOM 0 HG3 GLN A 32 0.012 1.200 0.561 1.00 0.00 H new ATOM 0 HE21 GLN A 32 2.500 -0.643 -0.763 1.00 0.00 H new ATOM 0 HE22 GLN A 32 2.033 -0.445 -2.455 1.00 0.00 H new ATOM 441 N ARG A 33 2.577 5.165 2.337 1.00 0.00 N ATOM 442 CA ARG A 33 3.483 6.301 2.465 1.00 0.00 C ATOM 443 C ARG A 33 4.468 6.085 3.610 1.00 0.00 C ATOM 444 O ARG A 33 5.562 6.650 3.616 1.00 0.00 O ATOM 445 CB ARG A 33 2.690 7.589 2.696 1.00 0.00 C ATOM 446 CG ARG A 33 1.759 7.945 1.549 1.00 0.00 C ATOM 447 CD ARG A 33 0.949 9.195 1.857 1.00 0.00 C ATOM 448 NE ARG A 33 -0.068 9.452 0.841 1.00 0.00 N ATOM 449 CZ ARG A 33 0.186 10.042 -0.321 1.00 0.00 C ATOM 450 NH1 ARG A 33 1.419 10.434 -0.614 1.00 0.00 N ATOM 451 NH2 ARG A 33 -0.793 10.241 -1.195 1.00 0.00 N ATOM 0 H ARG A 33 1.589 5.402 2.424 1.00 0.00 H new ATOM 0 HA ARG A 33 4.047 6.391 1.536 1.00 0.00 H new ATOM 0 HB2 ARG A 33 2.104 7.486 3.610 1.00 0.00 H new ATOM 0 HB3 ARG A 33 3.387 8.411 2.855 1.00 0.00 H new ATOM 0 HG2 ARG A 33 2.342 8.102 0.641 1.00 0.00 H new ATOM 0 HG3 ARG A 33 1.084 7.111 1.354 1.00 0.00 H new ATOM 0 HD2 ARG A 33 0.470 9.086 2.830 1.00 0.00 H new ATOM 0 HD3 ARG A 33 1.618 10.053 1.925 1.00 0.00 H new ATOM 0 HE ARG A 33 -1.027 9.162 1.035 1.00 0.00 H new ATOM 0 HH11 ARG A 33 2.175 10.282 0.054 1.00 0.00 H new ATOM 0 HH12 ARG A 33 1.611 10.887 -1.507 1.00 0.00 H new ATOM 0 HH21 ARG A 33 -1.742 9.941 -0.974 1.00 0.00 H new ATOM 0 HH22 ARG A 33 -0.596 10.694 -2.087 1.00 0.00 H new ATOM 465 N VAL A 34 4.073 5.263 4.577 1.00 0.00 N ATOM 466 CA VAL A 34 4.920 4.972 5.727 1.00 0.00 C ATOM 467 C VAL A 34 6.082 4.065 5.337 1.00 0.00 C ATOM 468 O VAL A 34 7.150 4.108 5.949 1.00 0.00 O ATOM 469 CB VAL A 34 4.120 4.303 6.860 1.00 0.00 C ATOM 470 CG1 VAL A 34 2.882 5.122 7.195 1.00 0.00 C ATOM 471 CG2 VAL A 34 3.740 2.881 6.475 1.00 0.00 C ATOM 0 H VAL A 34 3.171 4.787 4.587 1.00 0.00 H new ATOM 0 HA VAL A 34 5.309 5.926 6.082 1.00 0.00 H new ATOM 0 HB VAL A 34 4.749 4.259 7.749 1.00 0.00 H new ATOM 0 HG11 VAL A 34 2.329 4.634 7.998 1.00 0.00 H new ATOM 0 HG12 VAL A 34 3.182 6.120 7.515 1.00 0.00 H new ATOM 0 HG13 VAL A 34 2.247 5.200 6.312 1.00 0.00 H new ATOM 0 HG21 VAL A 34 3.175 2.423 7.287 1.00 0.00 H new ATOM 0 HG22 VAL A 34 3.129 2.899 5.573 1.00 0.00 H new ATOM 0 HG23 VAL A 34 4.644 2.301 6.289 1.00 0.00 H new ATOM 481 N HIS A 35 5.868 3.244 4.314 1.00 0.00 N ATOM 482 CA HIS A 35 6.898 2.327 3.840 1.00 0.00 C ATOM 483 C HIS A 35 7.929 3.061 2.987 1.00 0.00 C ATOM 484 O HIS A 35 9.111 2.720 2.996 1.00 0.00 O ATOM 485 CB HIS A 35 6.268 1.190 3.035 1.00 0.00 C ATOM 486 CG HIS A 35 5.524 0.200 3.877 1.00 0.00 C ATOM 487 ND1 HIS A 35 6.145 -0.824 4.561 1.00 0.00 N ATOM 488 CD2 HIS A 35 4.202 0.082 4.144 1.00 0.00 C ATOM 489 CE1 HIS A 35 5.237 -1.529 5.211 1.00 0.00 C ATOM 490 NE2 HIS A 35 4.050 -1.000 4.976 1.00 0.00 N ATOM 0 H HIS A 35 4.990 3.195 3.797 1.00 0.00 H new ATOM 0 HA HIS A 35 7.404 1.908 4.710 1.00 0.00 H new ATOM 0 HB2 HIS A 35 5.586 1.613 2.298 1.00 0.00 H new ATOM 0 HB3 HIS A 35 7.051 0.669 2.483 1.00 0.00 H new ATOM 0 HD1 HIS A 35 7.148 -1.008 4.564 1.00 0.00 H new ATOM 0 HD2 HIS A 35 3.414 0.720 3.772 1.00 0.00 H new ATOM 0 HE1 HIS A 35 5.432 -2.392 5.830 1.00 0.00 H new ATOM 498 N MET A 36 7.471 4.068 2.251 1.00 0.00 N ATOM 499 CA MET A 36 8.354 4.850 1.393 1.00 0.00 C ATOM 500 C MET A 36 9.081 5.924 2.196 1.00 0.00 C ATOM 501 O MET A 36 10.203 6.306 1.866 1.00 0.00 O ATOM 502 CB MET A 36 7.557 5.496 0.259 1.00 0.00 C ATOM 503 CG MET A 36 6.903 6.812 0.648 1.00 0.00 C ATOM 504 SD MET A 36 6.047 7.597 -0.731 1.00 0.00 S ATOM 505 CE MET A 36 5.016 6.248 -1.302 1.00 0.00 C ATOM 0 H MET A 36 6.494 4.362 2.231 1.00 0.00 H new ATOM 0 HA MET A 36 9.097 4.176 0.967 1.00 0.00 H new ATOM 0 HB2 MET A 36 8.220 5.666 -0.589 1.00 0.00 H new ATOM 0 HB3 MET A 36 6.786 4.801 -0.074 1.00 0.00 H new ATOM 0 HG2 MET A 36 6.194 6.636 1.457 1.00 0.00 H new ATOM 0 HG3 MET A 36 7.664 7.491 1.033 1.00 0.00 H new ATOM 0 HE1 MET A 36 4.117 6.650 -1.770 1.00 0.00 H new ATOM 0 HE2 MET A 36 5.567 5.651 -2.028 1.00 0.00 H new ATOM 0 HE3 MET A 36 4.735 5.621 -0.456 1.00 0.00 H new ATOM 515 N GLY A 37 8.433 6.409 3.251 1.00 0.00 N ATOM 516 CA GLY A 37 9.033 7.435 4.083 1.00 0.00 C ATOM 517 C GLY A 37 10.457 7.100 4.479 1.00 0.00 C ATOM 518 O GLY A 37 10.711 6.060 5.085 1.00 0.00 O ATOM 0 H GLY A 37 7.503 6.109 3.544 1.00 0.00 H new ATOM 0 HA2 GLY A 37 9.022 8.385 3.548 1.00 0.00 H new ATOM 0 HA3 GLY A 37 8.431 7.568 4.982 1.00 0.00 H new ATOM 522 N GLU A 38 11.389 7.985 4.136 1.00 0.00 N ATOM 523 CA GLU A 38 12.795 7.775 4.458 1.00 0.00 C ATOM 524 C GLU A 38 13.239 6.368 4.070 1.00 0.00 C ATOM 525 O GLU A 38 13.837 5.649 4.871 1.00 0.00 O ATOM 526 CB GLU A 38 13.040 8.006 5.951 1.00 0.00 C ATOM 527 CG GLU A 38 13.329 9.455 6.303 1.00 0.00 C ATOM 528 CD GLU A 38 12.106 10.342 6.174 1.00 0.00 C ATOM 529 OE1 GLU A 38 11.194 10.221 7.019 1.00 0.00 O ATOM 530 OE2 GLU A 38 12.061 11.158 5.230 1.00 0.00 O ATOM 0 H GLU A 38 11.195 8.853 3.636 1.00 0.00 H new ATOM 0 HA GLU A 38 13.383 8.493 3.886 1.00 0.00 H new ATOM 0 HB2 GLU A 38 12.166 7.673 6.510 1.00 0.00 H new ATOM 0 HB3 GLU A 38 13.879 7.388 6.273 1.00 0.00 H new ATOM 0 HG2 GLU A 38 13.706 9.509 7.324 1.00 0.00 H new ATOM 0 HG3 GLU A 38 14.117 9.833 5.652 1.00 0.00 H new ATOM 537 N LYS A 39 12.941 5.979 2.834 1.00 0.00 N ATOM 538 CA LYS A 39 13.308 4.659 2.338 1.00 0.00 C ATOM 539 C LYS A 39 14.470 4.751 1.353 1.00 0.00 C ATOM 540 O LYS A 39 14.728 5.811 0.781 1.00 0.00 O ATOM 541 CB LYS A 39 12.107 3.992 1.663 1.00 0.00 C ATOM 542 CG LYS A 39 12.300 2.508 1.405 1.00 0.00 C ATOM 543 CD LYS A 39 11.157 1.931 0.587 1.00 0.00 C ATOM 544 CE LYS A 39 11.249 0.416 0.492 1.00 0.00 C ATOM 545 NZ LYS A 39 9.938 -0.199 0.144 1.00 0.00 N ATOM 0 H LYS A 39 12.446 6.560 2.158 1.00 0.00 H new ATOM 0 HA LYS A 39 13.622 4.054 3.189 1.00 0.00 H new ATOM 0 HB2 LYS A 39 11.226 4.132 2.289 1.00 0.00 H new ATOM 0 HB3 LYS A 39 11.908 4.494 0.716 1.00 0.00 H new ATOM 0 HG2 LYS A 39 13.241 2.349 0.879 1.00 0.00 H new ATOM 0 HG3 LYS A 39 12.372 1.979 2.355 1.00 0.00 H new ATOM 0 HD2 LYS A 39 10.206 2.211 1.040 1.00 0.00 H new ATOM 0 HD3 LYS A 39 11.172 2.361 -0.414 1.00 0.00 H new ATOM 0 HE2 LYS A 39 11.989 0.144 -0.261 1.00 0.00 H new ATOM 0 HE3 LYS A 39 11.598 0.013 1.443 1.00 0.00 H new ATOM 0 HZ1 LYS A 39 10.043 -1.232 0.089 1.00 0.00 H new ATOM 0 HZ2 LYS A 39 9.238 0.039 0.875 1.00 0.00 H new ATOM 0 HZ3 LYS A 39 9.617 0.166 -0.775 1.00 0.00 H new ATOM 559 N CYS A 40 15.166 3.637 1.160 1.00 0.00 N ATOM 560 CA CYS A 40 16.300 3.592 0.244 1.00 0.00 C ATOM 561 C CYS A 40 15.848 3.214 -1.163 1.00 0.00 C ATOM 562 O CYS A 40 15.789 2.034 -1.510 1.00 0.00 O ATOM 563 CB CYS A 40 17.346 2.594 0.743 1.00 0.00 C ATOM 564 SG CYS A 40 18.932 2.695 -0.120 1.00 0.00 S ATOM 0 H CYS A 40 14.965 2.752 1.626 1.00 0.00 H new ATOM 0 HA CYS A 40 16.746 4.586 0.207 1.00 0.00 H new ATOM 0 HB2 CYS A 40 17.512 2.760 1.807 1.00 0.00 H new ATOM 0 HB3 CYS A 40 16.950 1.584 0.636 1.00 0.00 H new ATOM 0 HG CYS A 40 19.751 1.814 0.373 1.00 0.00 H new ATOM 570 N SER A 41 15.528 4.222 -1.967 1.00 0.00 N ATOM 571 CA SER A 41 15.076 3.995 -3.335 1.00 0.00 C ATOM 572 C SER A 41 16.053 4.601 -4.338 1.00 0.00 C ATOM 573 O SER A 41 15.859 5.719 -4.814 1.00 0.00 O ATOM 574 CB SER A 41 13.682 4.592 -3.539 1.00 0.00 C ATOM 575 OG SER A 41 12.984 3.915 -4.569 1.00 0.00 O ATOM 0 H SER A 41 15.573 5.204 -1.695 1.00 0.00 H new ATOM 0 HA SER A 41 15.031 2.919 -3.503 1.00 0.00 H new ATOM 0 HB2 SER A 41 13.116 4.529 -2.609 1.00 0.00 H new ATOM 0 HB3 SER A 41 13.769 5.650 -3.788 1.00 0.00 H new ATOM 0 HG SER A 41 12.096 4.314 -4.679 1.00 0.00 H new ATOM 581 N GLY A 42 17.106 3.853 -4.654 1.00 0.00 N ATOM 582 CA GLY A 42 18.099 4.332 -5.598 1.00 0.00 C ATOM 583 C GLY A 42 17.603 4.295 -7.030 1.00 0.00 C ATOM 584 O GLY A 42 16.834 3.416 -7.421 1.00 0.00 O ATOM 0 H GLY A 42 17.289 2.925 -4.273 1.00 0.00 H new ATOM 0 HA2 GLY A 42 18.378 5.353 -5.340 1.00 0.00 H new ATOM 0 HA3 GLY A 42 19.000 3.724 -5.513 1.00 0.00 H new ATOM 588 N PRO A 43 18.047 5.268 -7.840 1.00 0.00 N ATOM 589 CA PRO A 43 17.655 5.365 -9.249 1.00 0.00 C ATOM 590 C PRO A 43 18.258 4.250 -10.097 1.00 0.00 C ATOM 591 O PRO A 43 19.228 3.608 -9.695 1.00 0.00 O ATOM 592 CB PRO A 43 18.211 6.725 -9.679 1.00 0.00 C ATOM 593 CG PRO A 43 19.349 6.978 -8.752 1.00 0.00 C ATOM 594 CD PRO A 43 18.965 6.348 -7.442 1.00 0.00 C ATOM 0 HA PRO A 43 16.577 5.269 -9.380 1.00 0.00 H new ATOM 0 HB2 PRO A 43 18.542 6.707 -10.717 1.00 0.00 H new ATOM 0 HB3 PRO A 43 17.454 7.505 -9.599 1.00 0.00 H new ATOM 0 HG2 PRO A 43 20.271 6.543 -9.138 1.00 0.00 H new ATOM 0 HG3 PRO A 43 19.526 8.047 -8.634 1.00 0.00 H new ATOM 0 HD2 PRO A 43 19.835 5.961 -6.912 1.00 0.00 H new ATOM 0 HD3 PRO A 43 18.480 7.064 -6.779 1.00 0.00 H new ATOM 602 N SER A 44 17.677 4.026 -11.271 1.00 0.00 N ATOM 603 CA SER A 44 18.156 2.986 -12.175 1.00 0.00 C ATOM 604 C SER A 44 18.322 3.531 -13.590 1.00 0.00 C ATOM 605 O SER A 44 17.420 4.169 -14.132 1.00 0.00 O ATOM 606 CB SER A 44 17.187 1.802 -12.182 1.00 0.00 C ATOM 607 OG SER A 44 16.973 1.310 -10.870 1.00 0.00 O ATOM 0 H SER A 44 16.874 4.550 -11.619 1.00 0.00 H new ATOM 0 HA SER A 44 19.129 2.648 -11.818 1.00 0.00 H new ATOM 0 HB2 SER A 44 16.236 2.109 -12.618 1.00 0.00 H new ATOM 0 HB3 SER A 44 17.585 1.006 -12.812 1.00 0.00 H new ATOM 0 HG SER A 44 16.349 0.555 -10.901 1.00 0.00 H new ATOM 613 N SER A 45 19.483 3.273 -14.184 1.00 0.00 N ATOM 614 CA SER A 45 19.771 3.740 -15.535 1.00 0.00 C ATOM 615 C SER A 45 18.652 3.348 -16.495 1.00 0.00 C ATOM 616 O SER A 45 18.636 2.239 -17.028 1.00 0.00 O ATOM 617 CB SER A 45 21.102 3.165 -16.023 1.00 0.00 C ATOM 618 OG SER A 45 22.193 3.948 -15.570 1.00 0.00 O ATOM 0 H SER A 45 20.239 2.743 -13.751 1.00 0.00 H new ATOM 0 HA SER A 45 19.841 4.827 -15.510 1.00 0.00 H new ATOM 0 HB2 SER A 45 21.212 2.141 -15.666 1.00 0.00 H new ATOM 0 HB3 SER A 45 21.107 3.125 -17.112 1.00 0.00 H new ATOM 0 HG SER A 45 23.032 3.559 -15.894 1.00 0.00 H new ATOM 624 N GLY A 46 17.717 4.268 -16.710 1.00 0.00 N ATOM 625 CA GLY A 46 16.606 4.001 -17.606 1.00 0.00 C ATOM 626 C GLY A 46 15.315 3.723 -16.861 1.00 0.00 C ATOM 627 O GLY A 46 14.692 2.691 -17.108 1.00 0.00 O ATOM 0 H GLY A 46 17.708 5.193 -16.280 1.00 0.00 H new ATOM 0 HA2 GLY A 46 16.463 4.855 -18.268 1.00 0.00 H new ATOM 0 HA3 GLY A 46 16.849 3.146 -18.237 1.00 0.00 H new TER 631 GLY A 46 HETATM 632 ZN ZN A 181 2.063 -1.654 5.053 1.00 0.00 ZN