USER MOD reduce.3.24.130724 H: found=0, std=0, add=290, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 290 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 38 ZNZN :(H bumps) USER MOD NoAdj-H: A 34 HIS HE2 : A 34 HIS NE2 : A 38 ZNZN :(H bumps) USER MOD Set 1.1: A 10 LYS NZ :NH3+ 180:sc= 0.907 (180deg=0) USER MOD Set 1.2: A 22 SER OG : rot -158:sc= 0.84 USER MOD Single : A 1 GLY N :NH3+ -141:sc= 0.0222 (180deg=0) USER MOD Single : A 2 SER OG : rot 180:sc= -0.479 USER MOD Single : A 3 THR OG1 : rot 180:sc= -0.172 USER MOD Single : A 6 SER OG : rot 180:sc= 0 USER MOD Single : A 7 THR OG1 : rot 56:sc= 0.62 USER MOD Single : A 13 GLN : amide:sc= -8.09! C(o=-8.1!,f=-5.9!) USER MOD Single : A 20 SER OG : rot 180:sc= 0 USER MOD Single : A 24 SER OG : rot 80:sc= 0.532 USER MOD Single : A 26 HIS : no HD1:sc= -0.417 K(o=-0.42,f=0.098) USER MOD Single : A 32 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 35 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 8.337 5.974 -2.780 1.00 0.00 N ATOM 2 CA GLY A 1 7.608 4.826 -3.371 1.00 0.00 C ATOM 3 C GLY A 1 8.330 3.516 -3.146 1.00 0.00 C ATOM 4 O GLY A 1 8.998 3.340 -2.127 1.00 0.00 O ATOM 0 H1 GLY A 1 7.656 6.637 -2.358 1.00 0.00 H new ATOM 0 H2 GLY A 1 8.988 5.631 -2.045 1.00 0.00 H new ATOM 0 H3 GLY A 1 8.879 6.460 -3.522 1.00 0.00 H new ATOM 0 HA2 GLY A 1 6.610 4.769 -2.936 1.00 0.00 H new ATOM 0 HA3 GLY A 1 7.481 4.990 -4.441 1.00 0.00 H new ATOM 10 N SER A 2 8.207 2.600 -4.101 1.00 0.00 N ATOM 11 CA SER A 2 8.842 1.295 -4.005 1.00 0.00 C ATOM 12 C SER A 2 10.350 1.400 -4.225 1.00 0.00 C ATOM 13 O SER A 2 10.833 2.314 -4.901 1.00 0.00 O ATOM 14 CB SER A 2 8.223 0.347 -5.033 1.00 0.00 C ATOM 15 OG SER A 2 7.315 1.043 -5.874 1.00 0.00 O ATOM 0 H SER A 2 7.669 2.741 -4.956 1.00 0.00 H new ATOM 0 HA SER A 2 8.676 0.902 -3.002 1.00 0.00 H new ATOM 0 HB2 SER A 2 9.009 -0.108 -5.636 1.00 0.00 H new ATOM 0 HB3 SER A 2 7.704 -0.464 -4.521 1.00 0.00 H new ATOM 0 HG SER A 2 6.930 0.421 -6.526 1.00 0.00 H new ATOM 21 N THR A 3 11.092 0.504 -3.595 1.00 0.00 N ATOM 22 CA THR A 3 12.543 0.514 -3.673 1.00 0.00 C ATOM 23 C THR A 3 13.070 -0.856 -4.100 1.00 0.00 C ATOM 24 O THR A 3 12.325 -1.836 -4.116 1.00 0.00 O ATOM 25 CB THR A 3 13.145 0.901 -2.311 1.00 0.00 C ATOM 26 OG1 THR A 3 12.161 1.583 -1.523 1.00 0.00 O ATOM 27 CG2 THR A 3 14.368 1.786 -2.475 1.00 0.00 C ATOM 0 H THR A 3 10.709 -0.246 -3.019 1.00 0.00 H new ATOM 0 HA THR A 3 12.840 1.251 -4.419 1.00 0.00 H new ATOM 0 HB THR A 3 13.454 -0.015 -1.808 1.00 0.00 H new ATOM 0 HG1 THR A 3 12.547 1.826 -0.656 1.00 0.00 H new ATOM 0 HG21 THR A 3 14.767 2.040 -1.493 1.00 0.00 H new ATOM 0 HG22 THR A 3 15.127 1.255 -3.049 1.00 0.00 H new ATOM 0 HG23 THR A 3 14.089 2.699 -3.000 1.00 0.00 H new ATOM 35 N ARG A 4 14.336 -0.917 -4.488 1.00 0.00 N ATOM 36 CA ARG A 4 14.955 -2.181 -4.873 1.00 0.00 C ATOM 37 C ARG A 4 15.736 -2.771 -3.702 1.00 0.00 C ATOM 38 O ARG A 4 15.665 -2.261 -2.581 1.00 0.00 O ATOM 39 CB ARG A 4 15.879 -1.976 -6.074 1.00 0.00 C ATOM 40 CG ARG A 4 15.175 -2.127 -7.410 1.00 0.00 C ATOM 41 CD ARG A 4 15.262 -0.850 -8.230 1.00 0.00 C ATOM 42 NE ARG A 4 13.996 -0.117 -8.243 1.00 0.00 N ATOM 43 CZ ARG A 4 13.000 -0.359 -9.095 1.00 0.00 C ATOM 44 NH1 ARG A 4 13.089 -1.356 -9.970 1.00 0.00 N ATOM 45 NH2 ARG A 4 11.901 0.387 -9.057 1.00 0.00 N ATOM 0 H ARG A 4 14.955 -0.108 -4.545 1.00 0.00 H new ATOM 0 HA ARG A 4 14.167 -2.880 -5.153 1.00 0.00 H new ATOM 0 HB2 ARG A 4 16.323 -0.982 -6.016 1.00 0.00 H new ATOM 0 HB3 ARG A 4 16.697 -2.694 -6.020 1.00 0.00 H new ATOM 0 HG2 ARG A 4 15.622 -2.950 -7.967 1.00 0.00 H new ATOM 0 HG3 ARG A 4 14.129 -2.385 -7.245 1.00 0.00 H new ATOM 0 HD2 ARG A 4 16.046 -0.211 -7.823 1.00 0.00 H new ATOM 0 HD3 ARG A 4 15.549 -1.095 -9.253 1.00 0.00 H new ATOM 0 HE ARG A 4 13.867 0.626 -7.557 1.00 0.00 H new ATOM 0 HH11 ARG A 4 13.924 -1.942 -9.992 1.00 0.00 H new ATOM 0 HH12 ARG A 4 12.323 -1.535 -10.619 1.00 0.00 H new ATOM 0 HH21 ARG A 4 11.821 1.143 -8.377 1.00 0.00 H new ATOM 0 HH22 ARG A 4 11.137 0.204 -9.708 1.00 0.00 H new ATOM 59 N GLY A 5 16.527 -3.803 -3.981 1.00 0.00 N ATOM 60 CA GLY A 5 17.386 -4.388 -2.970 1.00 0.00 C ATOM 61 C GLY A 5 16.625 -5.174 -1.922 1.00 0.00 C ATOM 62 O GLY A 5 16.267 -6.334 -2.141 1.00 0.00 O ATOM 0 H GLY A 5 16.587 -4.247 -4.897 1.00 0.00 H new ATOM 0 HA2 GLY A 5 18.110 -5.045 -3.453 1.00 0.00 H new ATOM 0 HA3 GLY A 5 17.952 -3.595 -2.480 1.00 0.00 H new ATOM 66 N SER A 6 16.403 -4.549 -0.776 1.00 0.00 N ATOM 67 CA SER A 6 15.737 -5.198 0.345 1.00 0.00 C ATOM 68 C SER A 6 14.649 -4.292 0.909 1.00 0.00 C ATOM 69 O SER A 6 13.922 -4.657 1.836 1.00 0.00 O ATOM 70 CB SER A 6 16.763 -5.536 1.428 1.00 0.00 C ATOM 71 OG SER A 6 18.010 -4.904 1.167 1.00 0.00 O ATOM 0 H SER A 6 16.677 -3.583 -0.596 1.00 0.00 H new ATOM 0 HA SER A 6 15.271 -6.120 -0.002 1.00 0.00 H new ATOM 0 HB2 SER A 6 16.387 -5.219 2.401 1.00 0.00 H new ATOM 0 HB3 SER A 6 16.902 -6.616 1.477 1.00 0.00 H new ATOM 0 HG SER A 6 18.648 -5.134 1.874 1.00 0.00 H new ATOM 77 N THR A 7 14.497 -3.151 0.267 1.00 0.00 N ATOM 78 CA THR A 7 13.450 -2.196 0.589 1.00 0.00 C ATOM 79 C THR A 7 12.211 -2.486 -0.252 1.00 0.00 C ATOM 80 O THR A 7 12.226 -2.307 -1.466 1.00 0.00 O ATOM 81 CB THR A 7 13.938 -0.754 0.368 1.00 0.00 C ATOM 82 OG1 THR A 7 15.173 -0.765 -0.367 1.00 0.00 O ATOM 83 CG2 THR A 7 14.142 -0.039 1.695 1.00 0.00 C ATOM 0 H THR A 7 15.101 -2.856 -0.500 1.00 0.00 H new ATOM 0 HA THR A 7 13.191 -2.300 1.643 1.00 0.00 H new ATOM 0 HB THR A 7 13.177 -0.219 -0.200 1.00 0.00 H new ATOM 0 HG1 THR A 7 15.050 -1.258 -1.205 1.00 0.00 H new ATOM 0 HG21 THR A 7 14.487 0.978 1.511 1.00 0.00 H new ATOM 0 HG22 THR A 7 13.199 -0.009 2.241 1.00 0.00 H new ATOM 0 HG23 THR A 7 14.886 -0.573 2.285 1.00 0.00 H new ATOM 91 N GLY A 8 11.241 -3.151 0.353 1.00 0.00 N ATOM 92 CA GLY A 8 10.099 -3.629 -0.387 1.00 0.00 C ATOM 93 C GLY A 8 9.863 -5.115 -0.209 1.00 0.00 C ATOM 94 O GLY A 8 9.938 -5.882 -1.173 1.00 0.00 O ATOM 0 H GLY A 8 11.226 -3.368 1.349 1.00 0.00 H new ATOM 0 HA2 GLY A 8 9.211 -3.084 -0.067 1.00 0.00 H new ATOM 0 HA3 GLY A 8 10.242 -3.413 -1.446 1.00 0.00 H new ATOM 98 N ILE A 9 9.536 -5.516 1.011 1.00 0.00 N ATOM 99 CA ILE A 9 9.229 -6.909 1.315 1.00 0.00 C ATOM 100 C ILE A 9 7.814 -7.264 0.841 1.00 0.00 C ATOM 101 O ILE A 9 7.068 -6.385 0.408 1.00 0.00 O ATOM 102 CB ILE A 9 9.345 -7.175 2.836 1.00 0.00 C ATOM 103 CG1 ILE A 9 10.425 -6.290 3.462 1.00 0.00 C ATOM 104 CG2 ILE A 9 9.650 -8.641 3.114 1.00 0.00 C ATOM 105 CD1 ILE A 9 10.315 -6.176 4.967 1.00 0.00 C ATOM 0 H ILE A 9 9.476 -4.891 1.815 1.00 0.00 H new ATOM 0 HA ILE A 9 9.950 -7.534 0.789 1.00 0.00 H new ATOM 0 HB ILE A 9 8.384 -6.929 3.288 1.00 0.00 H new ATOM 0 HG12 ILE A 9 11.406 -6.692 3.207 1.00 0.00 H new ATOM 0 HG13 ILE A 9 10.365 -5.293 3.025 1.00 0.00 H new ATOM 0 HG21 ILE A 9 9.726 -8.799 4.190 1.00 0.00 H new ATOM 0 HG22 ILE A 9 8.850 -9.262 2.712 1.00 0.00 H new ATOM 0 HG23 ILE A 9 10.593 -8.913 2.640 1.00 0.00 H new ATOM 0 HD11 ILE A 9 11.112 -5.534 5.342 1.00 0.00 H new ATOM 0 HD12 ILE A 9 9.349 -5.746 5.230 1.00 0.00 H new ATOM 0 HD13 ILE A 9 10.405 -7.166 5.414 1.00 0.00 H new ATOM 117 N LYS A 10 7.447 -8.544 0.974 1.00 0.00 N ATOM 118 CA LYS A 10 6.109 -9.033 0.682 1.00 0.00 C ATOM 119 C LYS A 10 5.781 -9.001 -0.808 1.00 0.00 C ATOM 120 O LYS A 10 6.234 -8.134 -1.556 1.00 0.00 O ATOM 121 CB LYS A 10 5.060 -8.268 1.494 1.00 0.00 C ATOM 122 CG LYS A 10 4.633 -8.990 2.763 1.00 0.00 C ATOM 123 CD LYS A 10 4.784 -8.105 3.988 1.00 0.00 C ATOM 124 CE LYS A 10 4.679 -8.907 5.273 1.00 0.00 C ATOM 125 NZ LYS A 10 3.271 -9.277 5.593 1.00 0.00 N ATOM 0 H LYS A 10 8.085 -9.273 1.292 1.00 0.00 H new ATOM 0 HA LYS A 10 6.084 -10.081 0.982 1.00 0.00 H new ATOM 0 HB2 LYS A 10 5.460 -7.289 1.759 1.00 0.00 H new ATOM 0 HB3 LYS A 10 4.183 -8.096 0.870 1.00 0.00 H new ATOM 0 HG2 LYS A 10 3.595 -9.308 2.669 1.00 0.00 H new ATOM 0 HG3 LYS A 10 5.233 -9.891 2.889 1.00 0.00 H new ATOM 0 HD2 LYS A 10 5.747 -7.596 3.954 1.00 0.00 H new ATOM 0 HD3 LYS A 10 4.015 -7.333 3.977 1.00 0.00 H new ATOM 0 HE2 LYS A 10 5.279 -9.812 5.184 1.00 0.00 H new ATOM 0 HE3 LYS A 10 5.096 -8.327 6.096 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 3.248 -9.823 6.478 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 2.702 -8.414 5.704 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 2.879 -9.853 4.821 1.00 0.00 H new ATOM 139 N PRO A 11 5.012 -9.999 -1.256 1.00 0.00 N ATOM 140 CA PRO A 11 4.616 -10.156 -2.660 1.00 0.00 C ATOM 141 C PRO A 11 3.801 -8.974 -3.165 1.00 0.00 C ATOM 142 O PRO A 11 3.839 -8.636 -4.349 1.00 0.00 O ATOM 143 CB PRO A 11 3.746 -11.414 -2.656 1.00 0.00 C ATOM 144 CG PRO A 11 4.121 -12.137 -1.414 1.00 0.00 C ATOM 145 CD PRO A 11 4.497 -11.080 -0.417 1.00 0.00 C ATOM 0 HA PRO A 11 5.486 -10.220 -3.314 1.00 0.00 H new ATOM 0 HB2 PRO A 11 2.686 -11.161 -2.660 1.00 0.00 H new ATOM 0 HB3 PRO A 11 3.931 -12.025 -3.540 1.00 0.00 H new ATOM 0 HG2 PRO A 11 3.290 -12.741 -1.048 1.00 0.00 H new ATOM 0 HG3 PRO A 11 4.954 -12.817 -1.595 1.00 0.00 H new ATOM 0 HD2 PRO A 11 3.638 -10.758 0.172 1.00 0.00 H new ATOM 0 HD3 PRO A 11 5.250 -11.438 0.285 1.00 0.00 H new ATOM 153 N PHE A 12 3.025 -8.383 -2.270 1.00 0.00 N ATOM 154 CA PHE A 12 2.150 -7.281 -2.630 1.00 0.00 C ATOM 155 C PHE A 12 2.539 -6.016 -1.882 1.00 0.00 C ATOM 156 O PHE A 12 1.984 -5.690 -0.842 1.00 0.00 O ATOM 157 CB PHE A 12 0.698 -7.650 -2.345 1.00 0.00 C ATOM 158 CG PHE A 12 0.212 -8.812 -3.165 1.00 0.00 C ATOM 159 CD1 PHE A 12 0.116 -8.711 -4.543 1.00 0.00 C ATOM 160 CD2 PHE A 12 -0.138 -10.006 -2.559 1.00 0.00 C ATOM 161 CE1 PHE A 12 -0.327 -9.777 -5.302 1.00 0.00 C ATOM 162 CE2 PHE A 12 -0.581 -11.078 -3.312 1.00 0.00 C ATOM 163 CZ PHE A 12 -0.675 -10.963 -4.685 1.00 0.00 C ATOM 0 H PHE A 12 2.984 -8.650 -1.286 1.00 0.00 H new ATOM 0 HA PHE A 12 2.258 -7.087 -3.697 1.00 0.00 H new ATOM 0 HB2 PHE A 12 0.592 -7.890 -1.287 1.00 0.00 H new ATOM 0 HB3 PHE A 12 0.065 -6.785 -2.541 1.00 0.00 H new ATOM 0 HD1 PHE A 12 0.391 -7.787 -5.030 1.00 0.00 H new ATOM 0 HD2 PHE A 12 -0.064 -10.102 -1.486 1.00 0.00 H new ATOM 0 HE1 PHE A 12 -0.401 -9.683 -6.375 1.00 0.00 H new ATOM 0 HE2 PHE A 12 -0.853 -12.004 -2.827 1.00 0.00 H new ATOM 0 HZ PHE A 12 -1.020 -11.799 -5.275 1.00 0.00 H new ATOM 173 N GLN A 13 3.510 -5.321 -2.428 1.00 0.00 N ATOM 174 CA GLN A 13 4.010 -4.084 -1.866 1.00 0.00 C ATOM 175 C GLN A 13 3.158 -2.900 -2.287 1.00 0.00 C ATOM 176 O GLN A 13 2.732 -2.836 -3.438 1.00 0.00 O ATOM 177 CB GLN A 13 5.413 -3.876 -2.393 1.00 0.00 C ATOM 178 CG GLN A 13 6.450 -3.625 -1.342 1.00 0.00 C ATOM 179 CD GLN A 13 7.521 -2.685 -1.838 1.00 0.00 C ATOM 180 OE1 GLN A 13 8.004 -2.807 -2.965 1.00 0.00 O ATOM 181 NE2 GLN A 13 7.895 -1.739 -1.005 1.00 0.00 N ATOM 0 H GLN A 13 3.983 -5.602 -3.287 1.00 0.00 H new ATOM 0 HA GLN A 13 3.988 -4.151 -0.778 1.00 0.00 H new ATOM 0 HB2 GLN A 13 5.704 -4.756 -2.967 1.00 0.00 H new ATOM 0 HB3 GLN A 13 5.405 -3.033 -3.084 1.00 0.00 H new ATOM 0 HG2 GLN A 13 5.977 -3.204 -0.455 1.00 0.00 H new ATOM 0 HG3 GLN A 13 6.903 -4.570 -1.043 1.00 0.00 H new ATOM 0 HE21 GLN A 13 7.468 -1.675 -0.081 1.00 0.00 H new ATOM 0 HE22 GLN A 13 8.612 -1.069 -1.283 1.00 0.00 H new ATOM 190 N CYS A 14 3.129 -1.858 -1.463 1.00 0.00 N ATOM 191 CA CYS A 14 2.600 -0.592 -1.935 1.00 0.00 C ATOM 192 C CYS A 14 3.639 0.089 -2.811 1.00 0.00 C ATOM 193 O CYS A 14 4.704 0.485 -2.324 1.00 0.00 O ATOM 194 CB CYS A 14 2.186 0.368 -0.816 1.00 0.00 C ATOM 195 SG CYS A 14 1.320 1.828 -1.499 1.00 0.00 S ATOM 0 H CYS A 14 3.455 -1.865 -0.497 1.00 0.00 H new ATOM 0 HA CYS A 14 1.694 -0.828 -2.494 1.00 0.00 H new ATOM 0 HB2 CYS A 14 1.536 -0.148 -0.110 1.00 0.00 H new ATOM 0 HB3 CYS A 14 3.068 0.689 -0.262 1.00 0.00 H new ATOM 200 N PRO A 15 3.321 0.303 -4.092 1.00 0.00 N ATOM 201 CA PRO A 15 4.216 0.998 -5.010 1.00 0.00 C ATOM 202 C PRO A 15 4.266 2.494 -4.717 1.00 0.00 C ATOM 203 O PRO A 15 4.948 3.254 -5.404 1.00 0.00 O ATOM 204 CB PRO A 15 3.586 0.733 -6.379 1.00 0.00 C ATOM 205 CG PRO A 15 2.133 0.550 -6.101 1.00 0.00 C ATOM 206 CD PRO A 15 2.040 -0.062 -4.730 1.00 0.00 C ATOM 0 HA PRO A 15 5.247 0.654 -4.934 1.00 0.00 H new ATOM 0 HB2 PRO A 15 3.756 1.566 -7.061 1.00 0.00 H new ATOM 0 HB3 PRO A 15 4.014 -0.154 -6.846 1.00 0.00 H new ATOM 0 HG2 PRO A 15 1.607 1.504 -6.138 1.00 0.00 H new ATOM 0 HG3 PRO A 15 1.673 -0.097 -6.848 1.00 0.00 H new ATOM 0 HD2 PRO A 15 1.190 0.332 -4.173 1.00 0.00 H new ATOM 0 HD3 PRO A 15 1.913 -1.143 -4.783 1.00 0.00 H new ATOM 214 N ASP A 16 3.479 2.920 -3.737 1.00 0.00 N ATOM 215 CA ASP A 16 3.377 4.323 -3.396 1.00 0.00 C ATOM 216 C ASP A 16 4.123 4.624 -2.104 1.00 0.00 C ATOM 217 O ASP A 16 4.304 5.788 -1.743 1.00 0.00 O ATOM 218 CB ASP A 16 1.905 4.700 -3.231 1.00 0.00 C ATOM 219 CG ASP A 16 1.313 5.369 -4.454 1.00 0.00 C ATOM 220 OD1 ASP A 16 2.020 6.156 -5.121 1.00 0.00 O ATOM 221 OD2 ASP A 16 0.130 5.102 -4.763 1.00 0.00 O ATOM 0 H ASP A 16 2.901 2.305 -3.164 1.00 0.00 H new ATOM 0 HA ASP A 16 3.825 4.908 -4.199 1.00 0.00 H new ATOM 0 HB2 ASP A 16 1.331 3.802 -3.004 1.00 0.00 H new ATOM 0 HB3 ASP A 16 1.803 5.368 -2.376 1.00 0.00 H new ATOM 226 N CYS A 17 4.404 3.584 -1.325 1.00 0.00 N ATOM 227 CA CYS A 17 4.918 3.790 0.022 1.00 0.00 C ATOM 228 C CYS A 17 6.204 3.028 0.332 1.00 0.00 C ATOM 229 O CYS A 17 6.866 3.369 1.314 1.00 0.00 O ATOM 230 CB CYS A 17 3.868 3.372 1.040 1.00 0.00 C ATOM 231 SG CYS A 17 2.413 4.453 1.082 1.00 0.00 S ATOM 0 H CYS A 17 4.287 2.608 -1.597 1.00 0.00 H new ATOM 0 HA CYS A 17 5.151 4.853 0.083 1.00 0.00 H new ATOM 0 HB2 CYS A 17 3.546 2.355 0.818 1.00 0.00 H new ATOM 0 HB3 CYS A 17 4.323 3.354 2.030 1.00 0.00 H new ATOM 236 N ASP A 18 6.343 1.842 -0.265 1.00 0.00 N ATOM 237 CA ASP A 18 7.334 0.848 0.184 1.00 0.00 C ATOM 238 C ASP A 18 6.767 0.082 1.367 1.00 0.00 C ATOM 239 O ASP A 18 7.447 -0.748 1.975 1.00 0.00 O ATOM 240 CB ASP A 18 8.688 1.467 0.538 1.00 0.00 C ATOM 241 CG ASP A 18 9.847 0.574 0.148 1.00 0.00 C ATOM 242 OD1 ASP A 18 9.907 0.148 -1.027 1.00 0.00 O ATOM 243 OD2 ASP A 18 10.715 0.311 1.007 1.00 0.00 O ATOM 0 H ASP A 18 5.783 1.542 -1.063 1.00 0.00 H new ATOM 0 HA ASP A 18 7.524 0.170 -0.648 1.00 0.00 H new ATOM 0 HB2 ASP A 18 8.788 2.429 0.035 1.00 0.00 H new ATOM 0 HB3 ASP A 18 8.727 1.662 1.610 1.00 0.00 H new ATOM 248 N ARG A 19 5.451 0.210 1.531 1.00 0.00 N ATOM 249 CA ARG A 19 4.704 -0.635 2.447 1.00 0.00 C ATOM 250 C ARG A 19 4.632 -2.030 1.857 1.00 0.00 C ATOM 251 O ARG A 19 4.980 -2.217 0.697 1.00 0.00 O ATOM 252 CB ARG A 19 3.298 -0.084 2.661 1.00 0.00 C ATOM 253 CG ARG A 19 3.105 0.561 4.019 1.00 0.00 C ATOM 254 CD ARG A 19 1.946 1.537 4.011 1.00 0.00 C ATOM 255 NE ARG A 19 0.662 0.849 4.078 1.00 0.00 N ATOM 256 CZ ARG A 19 0.083 0.463 5.225 1.00 0.00 C ATOM 257 NH1 ARG A 19 0.655 0.741 6.393 1.00 0.00 N ATOM 258 NH2 ARG A 19 -1.079 -0.177 5.202 1.00 0.00 N ATOM 0 H ARG A 19 4.882 0.897 1.036 1.00 0.00 H new ATOM 0 HA ARG A 19 5.205 -0.660 3.415 1.00 0.00 H new ATOM 0 HB2 ARG A 19 3.081 0.649 1.884 1.00 0.00 H new ATOM 0 HB3 ARG A 19 2.577 -0.893 2.546 1.00 0.00 H new ATOM 0 HG2 ARG A 19 2.927 -0.211 4.767 1.00 0.00 H new ATOM 0 HG3 ARG A 19 4.018 1.081 4.309 1.00 0.00 H new ATOM 0 HD2 ARG A 19 2.038 2.219 4.856 1.00 0.00 H new ATOM 0 HD3 ARG A 19 1.987 2.144 3.106 1.00 0.00 H new ATOM 0 HE ARG A 19 0.177 0.650 3.203 1.00 0.00 H new ATOM 0 HH11 ARG A 19 1.538 1.250 6.420 1.00 0.00 H new ATOM 0 HH12 ARG A 19 0.210 0.445 7.262 1.00 0.00 H new ATOM 0 HH21 ARG A 19 -1.534 -0.376 4.311 1.00 0.00 H new ATOM 0 HH22 ARG A 19 -1.517 -0.470 6.075 1.00 0.00 H new ATOM 272 N SER A 20 4.230 -3.007 2.639 1.00 0.00 N ATOM 273 CA SER A 20 4.264 -4.380 2.160 1.00 0.00 C ATOM 274 C SER A 20 3.101 -5.204 2.690 1.00 0.00 C ATOM 275 O SER A 20 2.760 -5.130 3.873 1.00 0.00 O ATOM 276 CB SER A 20 5.587 -5.028 2.564 1.00 0.00 C ATOM 277 OG SER A 20 6.236 -4.286 3.585 1.00 0.00 O ATOM 0 H SER A 20 3.882 -2.887 3.590 1.00 0.00 H new ATOM 0 HA SER A 20 4.174 -4.354 1.074 1.00 0.00 H new ATOM 0 HB2 SER A 20 5.405 -6.045 2.911 1.00 0.00 H new ATOM 0 HB3 SER A 20 6.239 -5.100 1.694 1.00 0.00 H new ATOM 0 HG SER A 20 7.079 -4.726 3.824 1.00 0.00 H new ATOM 283 N PHE A 21 2.482 -5.972 1.800 1.00 0.00 N ATOM 284 CA PHE A 21 1.348 -6.807 2.161 1.00 0.00 C ATOM 285 C PHE A 21 1.498 -8.195 1.560 1.00 0.00 C ATOM 286 O PHE A 21 2.044 -8.363 0.472 1.00 0.00 O ATOM 287 CB PHE A 21 0.040 -6.168 1.686 1.00 0.00 C ATOM 288 CG PHE A 21 -0.079 -4.727 2.076 1.00 0.00 C ATOM 289 CD1 PHE A 21 0.466 -3.733 1.279 1.00 0.00 C ATOM 290 CD2 PHE A 21 -0.703 -4.368 3.256 1.00 0.00 C ATOM 291 CE1 PHE A 21 0.391 -2.410 1.654 1.00 0.00 C ATOM 292 CE2 PHE A 21 -0.787 -3.046 3.633 1.00 0.00 C ATOM 293 CZ PHE A 21 -0.236 -2.067 2.831 1.00 0.00 C ATOM 0 H PHE A 21 2.751 -6.032 0.818 1.00 0.00 H new ATOM 0 HA PHE A 21 1.320 -6.896 3.247 1.00 0.00 H new ATOM 0 HB2 PHE A 21 -0.027 -6.252 0.601 1.00 0.00 H new ATOM 0 HB3 PHE A 21 -0.801 -6.722 2.102 1.00 0.00 H new ATOM 0 HD1 PHE A 21 0.955 -3.999 0.353 1.00 0.00 H new ATOM 0 HD2 PHE A 21 -1.129 -5.132 3.889 1.00 0.00 H new ATOM 0 HE1 PHE A 21 0.823 -1.644 1.027 1.00 0.00 H new ATOM 0 HE2 PHE A 21 -1.283 -2.776 4.554 1.00 0.00 H new ATOM 0 HZ PHE A 21 -0.297 -1.030 3.127 1.00 0.00 H new ATOM 303 N SER A 22 1.022 -9.191 2.280 1.00 0.00 N ATOM 304 CA SER A 22 1.071 -10.558 1.811 1.00 0.00 C ATOM 305 C SER A 22 -0.167 -10.849 0.964 1.00 0.00 C ATOM 306 O SER A 22 -0.197 -11.794 0.174 1.00 0.00 O ATOM 307 CB SER A 22 1.144 -11.495 3.011 1.00 0.00 C ATOM 308 OG SER A 22 1.358 -10.764 4.212 1.00 0.00 O ATOM 0 H SER A 22 0.594 -9.076 3.199 1.00 0.00 H new ATOM 0 HA SER A 22 1.955 -10.714 1.192 1.00 0.00 H new ATOM 0 HB2 SER A 22 0.219 -12.067 3.088 1.00 0.00 H new ATOM 0 HB3 SER A 22 1.952 -12.213 2.868 1.00 0.00 H new ATOM 0 HG SER A 22 1.743 -11.356 4.891 1.00 0.00 H new ATOM 314 N ARG A 23 -1.178 -9.999 1.128 1.00 0.00 N ATOM 315 CA ARG A 23 -2.417 -10.101 0.379 1.00 0.00 C ATOM 316 C ARG A 23 -2.638 -8.858 -0.469 1.00 0.00 C ATOM 317 O ARG A 23 -2.528 -7.733 0.027 1.00 0.00 O ATOM 318 CB ARG A 23 -3.591 -10.267 1.340 1.00 0.00 C ATOM 319 CG ARG A 23 -3.760 -11.680 1.858 1.00 0.00 C ATOM 320 CD ARG A 23 -5.168 -12.177 1.600 1.00 0.00 C ATOM 321 NE ARG A 23 -6.166 -11.407 2.339 1.00 0.00 N ATOM 322 CZ ARG A 23 -7.153 -11.945 3.051 1.00 0.00 C ATOM 323 NH1 ARG A 23 -7.296 -13.262 3.113 1.00 0.00 N ATOM 324 NH2 ARG A 23 -8.001 -11.153 3.698 1.00 0.00 N ATOM 0 H ARG A 23 -1.156 -9.220 1.787 1.00 0.00 H new ATOM 0 HA ARG A 23 -2.349 -10.969 -0.277 1.00 0.00 H new ATOM 0 HB2 ARG A 23 -3.454 -9.593 2.186 1.00 0.00 H new ATOM 0 HB3 ARG A 23 -4.508 -9.963 0.835 1.00 0.00 H new ATOM 0 HG2 ARG A 23 -3.041 -12.340 1.372 1.00 0.00 H new ATOM 0 HG3 ARG A 23 -3.548 -11.709 2.927 1.00 0.00 H new ATOM 0 HD2 ARG A 23 -5.383 -12.119 0.533 1.00 0.00 H new ATOM 0 HD3 ARG A 23 -5.239 -13.227 1.883 1.00 0.00 H new ATOM 0 HE ARG A 23 -6.102 -10.390 2.307 1.00 0.00 H new ATOM 0 HH11 ARG A 23 -6.647 -13.870 2.613 1.00 0.00 H new ATOM 0 HH12 ARG A 23 -8.055 -13.667 3.661 1.00 0.00 H new ATOM 0 HH21 ARG A 23 -7.893 -10.140 3.647 1.00 0.00 H new ATOM 0 HH22 ARG A 23 -8.760 -11.558 4.246 1.00 0.00 H new ATOM 338 N SER A 24 -3.079 -9.068 -1.701 1.00 0.00 N ATOM 339 CA SER A 24 -3.449 -7.968 -2.581 1.00 0.00 C ATOM 340 C SER A 24 -4.665 -7.238 -2.020 1.00 0.00 C ATOM 341 O SER A 24 -4.864 -6.046 -2.262 1.00 0.00 O ATOM 342 CB SER A 24 -3.751 -8.499 -3.983 1.00 0.00 C ATOM 343 OG SER A 24 -3.078 -7.740 -4.972 1.00 0.00 O ATOM 0 H SER A 24 -3.190 -9.993 -2.115 1.00 0.00 H new ATOM 0 HA SER A 24 -2.617 -7.267 -2.643 1.00 0.00 H new ATOM 0 HB2 SER A 24 -3.447 -9.544 -4.053 1.00 0.00 H new ATOM 0 HB3 SER A 24 -4.825 -8.467 -4.164 1.00 0.00 H new ATOM 0 HG SER A 24 -2.144 -8.032 -5.030 1.00 0.00 H new ATOM 349 N ASP A 25 -5.461 -7.968 -1.250 1.00 0.00 N ATOM 350 CA ASP A 25 -6.646 -7.421 -0.615 1.00 0.00 C ATOM 351 C ASP A 25 -6.271 -6.324 0.373 1.00 0.00 C ATOM 352 O ASP A 25 -6.821 -5.222 0.332 1.00 0.00 O ATOM 353 CB ASP A 25 -7.408 -8.559 0.076 1.00 0.00 C ATOM 354 CG ASP A 25 -7.651 -8.344 1.559 1.00 0.00 C ATOM 355 OD1 ASP A 25 -8.698 -7.768 1.921 1.00 0.00 O ATOM 356 OD2 ASP A 25 -6.807 -8.782 2.368 1.00 0.00 O ATOM 0 H ASP A 25 -5.301 -8.955 -1.050 1.00 0.00 H new ATOM 0 HA ASP A 25 -7.290 -6.967 -1.368 1.00 0.00 H new ATOM 0 HB2 ASP A 25 -8.369 -8.690 -0.421 1.00 0.00 H new ATOM 0 HB3 ASP A 25 -6.851 -9.486 -0.057 1.00 0.00 H new ATOM 361 N HIS A 26 -5.291 -6.616 1.212 1.00 0.00 N ATOM 362 CA HIS A 26 -4.808 -5.652 2.193 1.00 0.00 C ATOM 363 C HIS A 26 -4.145 -4.471 1.499 1.00 0.00 C ATOM 364 O HIS A 26 -4.309 -3.325 1.921 1.00 0.00 O ATOM 365 CB HIS A 26 -3.833 -6.314 3.164 1.00 0.00 C ATOM 366 CG HIS A 26 -4.447 -6.626 4.492 1.00 0.00 C ATOM 367 ND1 HIS A 26 -3.832 -6.348 5.695 1.00 0.00 N ATOM 368 CD2 HIS A 26 -5.636 -7.195 4.804 1.00 0.00 C ATOM 369 CE1 HIS A 26 -4.615 -6.732 6.684 1.00 0.00 C ATOM 370 NE2 HIS A 26 -5.712 -7.246 6.171 1.00 0.00 N ATOM 0 H HIS A 26 -4.811 -7.516 1.235 1.00 0.00 H new ATOM 0 HA HIS A 26 -5.663 -5.285 2.761 1.00 0.00 H new ATOM 0 HB2 HIS A 26 -3.456 -7.235 2.719 1.00 0.00 H new ATOM 0 HB3 HIS A 26 -2.976 -5.658 3.312 1.00 0.00 H new ATOM 0 HD2 HIS A 26 -6.383 -7.543 4.106 1.00 0.00 H new ATOM 0 HE1 HIS A 26 -4.393 -6.640 7.737 1.00 0.00 H new ATOM 0 HE2 HIS A 26 -6.495 -7.623 6.706 1.00 0.00 H new ATOM 379 N LEU A 27 -3.483 -4.753 0.380 1.00 0.00 N ATOM 380 CA LEU A 27 -2.897 -3.711 -0.456 1.00 0.00 C ATOM 381 C LEU A 27 -3.967 -2.701 -0.865 1.00 0.00 C ATOM 382 O LEU A 27 -3.869 -1.514 -0.548 1.00 0.00 O ATOM 383 CB LEU A 27 -2.272 -4.315 -1.721 1.00 0.00 C ATOM 384 CG LEU A 27 -1.339 -3.394 -2.521 1.00 0.00 C ATOM 385 CD1 LEU A 27 -0.839 -2.227 -1.682 1.00 0.00 C ATOM 386 CD2 LEU A 27 -0.176 -4.175 -3.097 1.00 0.00 C ATOM 0 H LEU A 27 -3.339 -5.700 0.030 1.00 0.00 H new ATOM 0 HA LEU A 27 -2.120 -3.212 0.124 1.00 0.00 H new ATOM 0 HB2 LEU A 27 -1.712 -5.206 -1.435 1.00 0.00 H new ATOM 0 HB3 LEU A 27 -3.077 -4.642 -2.379 1.00 0.00 H new ATOM 0 HG LEU A 27 -1.921 -2.979 -3.344 1.00 0.00 H new ATOM 0 HD11 LEU A 27 -0.182 -1.600 -2.285 1.00 0.00 H new ATOM 0 HD12 LEU A 27 -1.688 -1.637 -1.337 1.00 0.00 H new ATOM 0 HD13 LEU A 27 -0.288 -2.607 -0.822 1.00 0.00 H new ATOM 0 HD21 LEU A 27 0.471 -3.502 -3.659 1.00 0.00 H new ATOM 0 HD22 LEU A 27 0.392 -4.632 -2.287 1.00 0.00 H new ATOM 0 HD23 LEU A 27 -0.553 -4.954 -3.760 1.00 0.00 H new ATOM 398 N ALA A 28 -4.969 -3.182 -1.599 1.00 0.00 N ATOM 399 CA ALA A 28 -6.039 -2.325 -2.095 1.00 0.00 C ATOM 400 C ALA A 28 -6.734 -1.571 -0.962 1.00 0.00 C ATOM 401 O ALA A 28 -7.077 -0.398 -1.113 1.00 0.00 O ATOM 402 CB ALA A 28 -7.045 -3.146 -2.884 1.00 0.00 C ATOM 0 H ALA A 28 -5.060 -4.163 -1.863 1.00 0.00 H new ATOM 0 HA ALA A 28 -5.590 -1.581 -2.754 1.00 0.00 H new ATOM 0 HB1 ALA A 28 -7.839 -2.495 -3.249 1.00 0.00 H new ATOM 0 HB2 ALA A 28 -6.546 -3.619 -3.730 1.00 0.00 H new ATOM 0 HB3 ALA A 28 -7.473 -3.914 -2.240 1.00 0.00 H new ATOM 408 N LEU A 29 -6.913 -2.243 0.177 1.00 0.00 N ATOM 409 CA LEU A 29 -7.528 -1.628 1.348 1.00 0.00 C ATOM 410 C LEU A 29 -6.762 -0.383 1.766 1.00 0.00 C ATOM 411 O LEU A 29 -7.342 0.692 1.928 1.00 0.00 O ATOM 412 CB LEU A 29 -7.573 -2.609 2.515 1.00 0.00 C ATOM 413 CG LEU A 29 -8.633 -3.703 2.406 1.00 0.00 C ATOM 414 CD1 LEU A 29 -8.494 -4.686 3.555 1.00 0.00 C ATOM 415 CD2 LEU A 29 -10.027 -3.094 2.385 1.00 0.00 C ATOM 0 H LEU A 29 -6.639 -3.216 0.310 1.00 0.00 H new ATOM 0 HA LEU A 29 -8.546 -1.348 1.078 1.00 0.00 H new ATOM 0 HB2 LEU A 29 -6.595 -3.081 2.609 1.00 0.00 H new ATOM 0 HB3 LEU A 29 -7.746 -2.048 3.433 1.00 0.00 H new ATOM 0 HG LEU A 29 -8.483 -4.242 1.471 1.00 0.00 H new ATOM 0 HD11 LEU A 29 -9.256 -5.461 3.465 1.00 0.00 H new ATOM 0 HD12 LEU A 29 -7.505 -5.144 3.525 1.00 0.00 H new ATOM 0 HD13 LEU A 29 -8.621 -4.160 4.501 1.00 0.00 H new ATOM 0 HD21 LEU A 29 -10.770 -3.888 2.307 1.00 0.00 H new ATOM 0 HD22 LEU A 29 -10.192 -2.532 3.304 1.00 0.00 H new ATOM 0 HD23 LEU A 29 -10.119 -2.426 1.529 1.00 0.00 H new ATOM 427 N HIS A 30 -5.450 -0.521 1.893 1.00 0.00 N ATOM 428 CA HIS A 30 -4.601 0.600 2.260 1.00 0.00 C ATOM 429 C HIS A 30 -4.580 1.646 1.144 1.00 0.00 C ATOM 430 O HIS A 30 -4.495 2.849 1.403 1.00 0.00 O ATOM 431 CB HIS A 30 -3.174 0.115 2.570 1.00 0.00 C ATOM 432 CG HIS A 30 -2.112 1.148 2.336 1.00 0.00 C ATOM 433 ND1 HIS A 30 -1.988 2.298 3.076 1.00 0.00 N ATOM 434 CD2 HIS A 30 -1.146 1.207 1.387 1.00 0.00 C ATOM 435 CE1 HIS A 30 -0.977 3.009 2.561 1.00 0.00 C ATOM 436 NE2 HIS A 30 -0.429 2.391 1.530 1.00 0.00 N ATOM 0 H HIS A 30 -4.952 -1.399 1.747 1.00 0.00 H new ATOM 0 HA HIS A 30 -5.011 1.063 3.157 1.00 0.00 H new ATOM 0 HB2 HIS A 30 -3.129 -0.207 3.610 1.00 0.00 H new ATOM 0 HB3 HIS A 30 -2.957 -0.759 1.956 1.00 0.00 H new ATOM 0 HD1 HIS A 30 -2.563 2.563 3.875 1.00 0.00 H new ATOM 0 HD2 HIS A 30 -0.961 0.452 0.637 1.00 0.00 H new ATOM 0 HE1 HIS A 30 -0.651 3.966 2.940 1.00 0.00 H new ATOM 444 N ARG A 31 -4.589 1.180 -0.096 1.00 0.00 N ATOM 445 CA ARG A 31 -4.450 2.065 -1.241 1.00 0.00 C ATOM 446 C ARG A 31 -5.716 2.881 -1.478 1.00 0.00 C ATOM 447 O ARG A 31 -5.731 3.780 -2.316 1.00 0.00 O ATOM 448 CB ARG A 31 -4.083 1.270 -2.491 1.00 0.00 C ATOM 449 CG ARG A 31 -2.666 0.720 -2.453 1.00 0.00 C ATOM 450 CD ARG A 31 -2.078 0.558 -3.846 1.00 0.00 C ATOM 451 NE ARG A 31 -1.641 1.834 -4.411 1.00 0.00 N ATOM 452 CZ ARG A 31 -2.231 2.435 -5.446 1.00 0.00 C ATOM 453 NH1 ARG A 31 -3.246 1.849 -6.066 1.00 0.00 N ATOM 454 NH2 ARG A 31 -1.795 3.613 -5.869 1.00 0.00 N ATOM 0 H ARG A 31 -4.691 0.193 -0.334 1.00 0.00 H new ATOM 0 HA ARG A 31 -3.643 2.764 -1.021 1.00 0.00 H new ATOM 0 HB2 ARG A 31 -4.784 0.444 -2.608 1.00 0.00 H new ATOM 0 HB3 ARG A 31 -4.195 1.909 -3.367 1.00 0.00 H new ATOM 0 HG2 ARG A 31 -2.034 1.388 -1.869 1.00 0.00 H new ATOM 0 HG3 ARG A 31 -2.665 -0.245 -1.945 1.00 0.00 H new ATOM 0 HD2 ARG A 31 -1.232 -0.128 -3.804 1.00 0.00 H new ATOM 0 HD3 ARG A 31 -2.822 0.107 -4.503 1.00 0.00 H new ATOM 0 HE ARG A 31 -0.835 2.293 -3.987 1.00 0.00 H new ATOM 0 HH11 ARG A 31 -3.577 0.937 -5.752 1.00 0.00 H new ATOM 0 HH12 ARG A 31 -3.695 2.310 -6.857 1.00 0.00 H new ATOM 0 HH21 ARG A 31 -1.007 4.062 -5.403 1.00 0.00 H new ATOM 0 HH22 ARG A 31 -2.248 4.070 -6.660 1.00 0.00 H new ATOM 468 N LYS A 32 -6.729 2.652 -0.651 1.00 0.00 N ATOM 469 CA LYS A 32 -7.950 3.448 -0.698 1.00 0.00 C ATOM 470 C LYS A 32 -7.644 4.902 -0.362 1.00 0.00 C ATOM 471 O LYS A 32 -8.306 5.819 -0.846 1.00 0.00 O ATOM 472 CB LYS A 32 -8.985 2.898 0.281 1.00 0.00 C ATOM 473 CG LYS A 32 -10.191 2.274 -0.398 1.00 0.00 C ATOM 474 CD LYS A 32 -9.777 1.185 -1.373 1.00 0.00 C ATOM 475 CE LYS A 32 -10.662 -0.041 -1.246 1.00 0.00 C ATOM 476 NZ LYS A 32 -11.626 -0.149 -2.373 1.00 0.00 N ATOM 0 H LYS A 32 -6.729 1.921 0.061 1.00 0.00 H new ATOM 0 HA LYS A 32 -8.357 3.393 -1.708 1.00 0.00 H new ATOM 0 HB2 LYS A 32 -8.510 2.152 0.918 1.00 0.00 H new ATOM 0 HB3 LYS A 32 -9.322 3.705 0.932 1.00 0.00 H new ATOM 0 HG2 LYS A 32 -10.858 1.855 0.355 1.00 0.00 H new ATOM 0 HG3 LYS A 32 -10.751 3.045 -0.927 1.00 0.00 H new ATOM 0 HD2 LYS A 32 -9.829 1.569 -2.392 1.00 0.00 H new ATOM 0 HD3 LYS A 32 -8.739 0.906 -1.190 1.00 0.00 H new ATOM 0 HE2 LYS A 32 -10.040 -0.936 -1.213 1.00 0.00 H new ATOM 0 HE3 LYS A 32 -11.208 0.002 -0.304 1.00 0.00 H new ATOM 0 HZ1 LYS A 32 -12.212 -0.999 -2.249 1.00 0.00 H new ATOM 0 HZ2 LYS A 32 -12.237 0.693 -2.389 1.00 0.00 H new ATOM 0 HZ3 LYS A 32 -11.105 -0.216 -3.270 1.00 0.00 H new ATOM 490 N ARG A 33 -6.601 5.104 0.434 1.00 0.00 N ATOM 491 CA ARG A 33 -6.173 6.442 0.815 1.00 0.00 C ATOM 492 C ARG A 33 -5.339 7.082 -0.290 1.00 0.00 C ATOM 493 O ARG A 33 -4.995 8.260 -0.224 1.00 0.00 O ATOM 494 CB ARG A 33 -5.363 6.389 2.109 1.00 0.00 C ATOM 495 CG ARG A 33 -6.164 5.915 3.310 1.00 0.00 C ATOM 496 CD ARG A 33 -5.292 5.773 4.549 1.00 0.00 C ATOM 497 NE ARG A 33 -4.041 6.528 4.443 1.00 0.00 N ATOM 498 CZ ARG A 33 -2.845 6.038 4.770 1.00 0.00 C ATOM 499 NH1 ARG A 33 -2.735 4.798 5.233 1.00 0.00 N ATOM 500 NH2 ARG A 33 -1.759 6.787 4.632 1.00 0.00 N ATOM 0 H ARG A 33 -6.034 4.354 0.829 1.00 0.00 H new ATOM 0 HA ARG A 33 -7.064 7.050 0.973 1.00 0.00 H new ATOM 0 HB2 ARG A 33 -4.510 5.725 1.967 1.00 0.00 H new ATOM 0 HB3 ARG A 33 -4.963 7.381 2.318 1.00 0.00 H new ATOM 0 HG2 ARG A 33 -6.970 6.621 3.511 1.00 0.00 H new ATOM 0 HG3 ARG A 33 -6.630 4.956 3.081 1.00 0.00 H new ATOM 0 HD2 ARG A 33 -5.847 6.117 5.422 1.00 0.00 H new ATOM 0 HD3 ARG A 33 -5.064 4.719 4.711 1.00 0.00 H new ATOM 0 HE ARG A 33 -4.088 7.487 4.098 1.00 0.00 H new ATOM 0 HH11 ARG A 33 -3.567 4.218 5.339 1.00 0.00 H new ATOM 0 HH12 ARG A 33 -1.819 4.426 5.482 1.00 0.00 H new ATOM 0 HH21 ARG A 33 -1.838 7.739 4.275 1.00 0.00 H new ATOM 0 HH22 ARG A 33 -0.845 6.411 4.883 1.00 0.00 H new ATOM 514 N HIS A 34 -5.035 6.306 -1.321 1.00 0.00 N ATOM 515 CA HIS A 34 -4.261 6.807 -2.444 1.00 0.00 C ATOM 516 C HIS A 34 -5.189 7.266 -3.556 1.00 0.00 C ATOM 517 O HIS A 34 -4.757 7.870 -4.537 1.00 0.00 O ATOM 518 CB HIS A 34 -3.288 5.736 -2.939 1.00 0.00 C ATOM 519 CG HIS A 34 -2.181 5.466 -1.965 1.00 0.00 C ATOM 520 ND1 HIS A 34 -1.479 6.456 -1.314 1.00 0.00 N ATOM 521 CD2 HIS A 34 -1.676 4.292 -1.509 1.00 0.00 C ATOM 522 CE1 HIS A 34 -0.589 5.867 -0.507 1.00 0.00 C ATOM 523 NE2 HIS A 34 -0.669 4.555 -0.589 1.00 0.00 N ATOM 0 H HIS A 34 -5.313 5.328 -1.401 1.00 0.00 H new ATOM 0 HA HIS A 34 -3.675 7.666 -2.117 1.00 0.00 H new ATOM 0 HB2 HIS A 34 -3.835 4.812 -3.126 1.00 0.00 H new ATOM 0 HB3 HIS A 34 -2.860 6.051 -3.891 1.00 0.00 H new ATOM 0 HD1 HIS A 34 -1.614 7.461 -1.427 1.00 0.00 H new ATOM 0 HD2 HIS A 34 -2.005 3.309 -1.813 1.00 0.00 H new ATOM 0 HE1 HIS A 34 0.104 6.398 0.128 1.00 0.00 H new ATOM 531 N MET A 35 -6.483 7.115 -3.315 1.00 0.00 N ATOM 532 CA MET A 35 -7.493 7.663 -4.201 1.00 0.00 C ATOM 533 C MET A 35 -7.695 9.134 -3.863 1.00 0.00 C ATOM 534 O MET A 35 -8.164 9.922 -4.684 1.00 0.00 O ATOM 535 CB MET A 35 -8.802 6.889 -4.066 1.00 0.00 C ATOM 536 CG MET A 35 -8.705 5.446 -4.536 1.00 0.00 C ATOM 537 SD MET A 35 -10.096 4.958 -5.572 1.00 0.00 S ATOM 538 CE MET A 35 -9.429 3.499 -6.365 1.00 0.00 C ATOM 0 H MET A 35 -6.857 6.615 -2.509 1.00 0.00 H new ATOM 0 HA MET A 35 -7.163 7.572 -5.236 1.00 0.00 H new ATOM 0 HB2 MET A 35 -9.117 6.902 -3.023 1.00 0.00 H new ATOM 0 HB3 MET A 35 -9.577 7.398 -4.639 1.00 0.00 H new ATOM 0 HG2 MET A 35 -7.778 5.311 -5.093 1.00 0.00 H new ATOM 0 HG3 MET A 35 -8.655 4.788 -3.668 1.00 0.00 H new ATOM 0 HE1 MET A 35 -10.174 3.079 -7.041 1.00 0.00 H new ATOM 0 HE2 MET A 35 -8.537 3.768 -6.931 1.00 0.00 H new ATOM 0 HE3 MET A 35 -9.169 2.760 -5.607 1.00 0.00 H new ATOM 548 N LEU A 36 -7.207 9.506 -2.683 1.00 0.00 N ATOM 549 CA LEU A 36 -7.169 10.894 -2.254 1.00 0.00 C ATOM 550 C LEU A 36 -5.725 11.272 -1.938 1.00 0.00 C ATOM 551 O LEU A 36 -5.390 11.663 -0.816 1.00 0.00 O ATOM 552 CB LEU A 36 -8.059 11.105 -1.027 1.00 0.00 C ATOM 553 CG LEU A 36 -9.535 10.767 -1.236 1.00 0.00 C ATOM 554 CD1 LEU A 36 -10.212 10.479 0.094 1.00 0.00 C ATOM 555 CD2 LEU A 36 -10.242 11.902 -1.960 1.00 0.00 C ATOM 0 H LEU A 36 -6.827 8.851 -2.000 1.00 0.00 H new ATOM 0 HA LEU A 36 -7.548 11.531 -3.053 1.00 0.00 H new ATOM 0 HB2 LEU A 36 -7.674 10.496 -0.209 1.00 0.00 H new ATOM 0 HB3 LEU A 36 -7.981 12.146 -0.714 1.00 0.00 H new ATOM 0 HG LEU A 36 -9.599 9.871 -1.853 1.00 0.00 H new ATOM 0 HD11 LEU A 36 -11.262 10.241 -0.076 1.00 0.00 H new ATOM 0 HD12 LEU A 36 -9.722 9.634 0.576 1.00 0.00 H new ATOM 0 HD13 LEU A 36 -10.139 11.356 0.737 1.00 0.00 H new ATOM 0 HD21 LEU A 36 -11.292 11.645 -2.101 1.00 0.00 H new ATOM 0 HD22 LEU A 36 -10.168 12.814 -1.367 1.00 0.00 H new ATOM 0 HD23 LEU A 36 -9.774 12.061 -2.931 1.00 0.00 H new ATOM 567 N VAL A 37 -4.863 11.051 -2.918 1.00 0.00 N ATOM 568 CA VAL A 37 -3.437 11.293 -2.765 1.00 0.00 C ATOM 569 C VAL A 37 -3.138 12.789 -2.845 1.00 0.00 C ATOM 570 O VAL A 37 -3.908 13.514 -3.510 1.00 0.00 O ATOM 571 CB VAL A 37 -2.629 10.519 -3.838 1.00 0.00 C ATOM 572 CG1 VAL A 37 -3.026 10.956 -5.241 1.00 0.00 C ATOM 573 CG2 VAL A 37 -1.130 10.686 -3.628 1.00 0.00 C ATOM 574 OXT VAL A 37 -2.153 13.237 -2.219 1.00 0.00 O ATOM 0 H VAL A 37 -5.130 10.700 -3.838 1.00 0.00 H new ATOM 0 HA VAL A 37 -3.133 10.931 -1.783 1.00 0.00 H new ATOM 0 HB VAL A 37 -2.868 9.461 -3.730 1.00 0.00 H new ATOM 0 HG11 VAL A 37 -2.444 10.398 -5.974 1.00 0.00 H new ATOM 0 HG12 VAL A 37 -4.087 10.762 -5.396 1.00 0.00 H new ATOM 0 HG13 VAL A 37 -2.831 12.022 -5.359 1.00 0.00 H new ATOM 0 HG21 VAL A 37 -0.591 10.131 -4.396 1.00 0.00 H new ATOM 0 HG22 VAL A 37 -0.869 11.742 -3.692 1.00 0.00 H new ATOM 0 HG23 VAL A 37 -0.856 10.304 -2.645 1.00 0.00 H new TER 584 VAL A 37 HETATM 585 ZN ZN A 38 0.639 3.306 0.154 1.00 0.00 ZN