USER MOD reduce.3.24.130724 H: found=0, std=0, add=294, rem=0, adj=11 USER MOD reduce.3.24.130724 removed 287 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 Set 1.1: A 36 CYS SG : rot -162:sc= -20.3! USER MOD Set 1.2: A 39 CYS SG : rot -110:sc= -6.77! USER MOD Set 1.3: A 44 HIS : no HE2:sc= -19.9! C(o=-50!,f=-55!) USER MOD Set 1.4: A 49 CYS SG : rot -54:sc= -3.35 USER MOD Set 2.1: A 15 CYS SG : rot -46:sc= -12.9! USER MOD Set 2.2: A 18 CYS SG : rot -90:sc= -12.4! USER MOD Set 2.3: A 23 HIS :FLIP no HD1:sc= -16.9! C(o=-50!,f=-43!) USER MOD Set 2.4: A 28 CYS SG : rot 94:sc= -1.22 USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 17 ASN : amide:sc= -16.4! C(o=-16!,f=-20!) USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 24 THR OG1 : rot 180:sc= 0 USER MOD Single : A 27 ASN : amide:sc= -0.088 X(o=-0.088,f=0) USER MOD Single : A 33 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 34 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 38 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 41 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 45 GLN : amide:sc= 0 K(o=0,f=-0.78) USER MOD Single : A 46 MET CE :methyl -124:sc= -2.73 (180deg=-6.01!) USER MOD Single : A 47 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 50 THR OG1 : rot 180:sc= 0.00455 USER MOD ----------------------------------------------------------------- ATOM 39 N VAL A 13 21.098 -30.003 9.376 1.00 0.00 N ATOM 40 CA VAL A 13 21.519 -30.918 10.431 1.00 0.00 C ATOM 41 C VAL A 13 21.403 -32.369 9.959 1.00 0.00 C ATOM 42 O VAL A 13 20.433 -32.733 9.297 1.00 0.00 O ATOM 43 CB VAL A 13 20.637 -30.706 11.663 1.00 0.00 C ATOM 44 CG1 VAL A 13 19.159 -30.731 11.251 1.00 0.00 C ATOM 45 CG2 VAL A 13 20.902 -31.815 12.681 1.00 0.00 C ATOM 0 HA VAL A 13 22.560 -30.716 10.682 1.00 0.00 H new ATOM 0 HB VAL A 13 20.871 -29.740 12.110 1.00 0.00 H new ATOM 0 HG11 VAL A 13 18.533 -30.580 12.131 1.00 0.00 H new ATOM 0 HG12 VAL A 13 18.969 -29.936 10.530 1.00 0.00 H new ATOM 0 HG13 VAL A 13 18.923 -31.695 10.800 1.00 0.00 H new ATOM 0 HG21 VAL A 13 20.273 -31.662 13.558 1.00 0.00 H new ATOM 0 HG22 VAL A 13 20.672 -32.782 12.234 1.00 0.00 H new ATOM 0 HG23 VAL A 13 21.950 -31.793 12.979 1.00 0.00 H new ATOM 55 N LYS A 14 22.393 -33.195 10.303 1.00 0.00 N ATOM 56 CA LYS A 14 22.380 -34.601 9.899 1.00 0.00 C ATOM 57 C LYS A 14 21.276 -35.354 10.635 1.00 0.00 C ATOM 58 O LYS A 14 20.924 -35.001 11.760 1.00 0.00 O ATOM 59 CB LYS A 14 23.721 -35.263 10.221 1.00 0.00 C ATOM 60 CG LYS A 14 24.826 -34.672 9.344 1.00 0.00 C ATOM 61 CD LYS A 14 26.143 -35.381 9.659 1.00 0.00 C ATOM 62 CE LYS A 14 27.258 -34.801 8.786 1.00 0.00 C ATOM 63 NZ LYS A 14 28.535 -35.516 9.072 1.00 0.00 N ATOM 0 H LYS A 14 23.205 -32.918 10.854 1.00 0.00 H new ATOM 0 HA LYS A 14 22.201 -34.640 8.825 1.00 0.00 H new ATOM 0 HB2 LYS A 14 23.964 -35.116 11.273 1.00 0.00 H new ATOM 0 HB3 LYS A 14 23.653 -36.338 10.057 1.00 0.00 H new ATOM 0 HG2 LYS A 14 24.576 -34.793 8.290 1.00 0.00 H new ATOM 0 HG3 LYS A 14 24.921 -33.602 9.528 1.00 0.00 H new ATOM 0 HD2 LYS A 14 26.391 -35.258 10.713 1.00 0.00 H new ATOM 0 HD3 LYS A 14 26.044 -36.451 9.478 1.00 0.00 H new ATOM 0 HE2 LYS A 14 27.000 -34.903 7.732 1.00 0.00 H new ATOM 0 HE3 LYS A 14 27.373 -33.735 8.984 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 29.293 -35.123 8.479 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 28.782 -35.397 10.075 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 28.421 -36.528 8.862 1.00 0.00 H new ATOM 77 N CYS A 15 20.733 -36.397 10.004 1.00 0.00 N ATOM 78 CA CYS A 15 19.673 -37.180 10.640 1.00 0.00 C ATOM 79 C CYS A 15 20.262 -38.443 11.293 1.00 0.00 C ATOM 80 O CYS A 15 21.071 -39.142 10.686 1.00 0.00 O ATOM 81 CB CYS A 15 18.563 -37.564 9.630 1.00 0.00 C ATOM 82 SG CYS A 15 19.184 -37.673 7.914 1.00 0.00 S ATOM 0 H CYS A 15 21.003 -36.714 9.073 1.00 0.00 H new ATOM 0 HA CYS A 15 19.218 -36.559 11.411 1.00 0.00 H new ATOM 0 HB2 CYS A 15 18.130 -38.522 9.918 1.00 0.00 H new ATOM 0 HB3 CYS A 15 17.762 -36.826 9.677 1.00 0.00 H new ATOM 0 HG CYS A 15 19.931 -36.640 7.656 1.00 0.00 H new ATOM 87 N PHE A 16 19.860 -38.724 12.538 1.00 0.00 N ATOM 88 CA PHE A 16 20.371 -39.899 13.256 1.00 0.00 C ATOM 89 C PHE A 16 19.966 -41.191 12.552 1.00 0.00 C ATOM 90 O PHE A 16 20.774 -42.098 12.352 1.00 0.00 O ATOM 91 CB PHE A 16 19.780 -39.948 14.668 1.00 0.00 C ATOM 92 CG PHE A 16 20.151 -38.713 15.449 1.00 0.00 C ATOM 93 CD1 PHE A 16 21.493 -38.371 15.621 1.00 0.00 C ATOM 94 CD2 PHE A 16 19.145 -37.911 16.011 1.00 0.00 C ATOM 95 CE1 PHE A 16 21.833 -37.234 16.352 1.00 0.00 C ATOM 96 CE2 PHE A 16 19.482 -36.776 16.745 1.00 0.00 C ATOM 97 CZ PHE A 16 20.830 -36.437 16.916 1.00 0.00 C ATOM 0 H PHE A 16 19.191 -38.162 13.064 1.00 0.00 H new ATOM 0 HA PHE A 16 21.457 -39.814 13.287 1.00 0.00 H new ATOM 0 HB2 PHE A 16 18.695 -40.034 14.610 1.00 0.00 H new ATOM 0 HB3 PHE A 16 20.143 -40.835 15.188 1.00 0.00 H new ATOM 0 HD1 PHE A 16 22.267 -38.987 15.188 1.00 0.00 H new ATOM 0 HD2 PHE A 16 18.107 -38.175 15.874 1.00 0.00 H new ATOM 0 HE1 PHE A 16 22.871 -36.968 16.483 1.00 0.00 H new ATOM 0 HE2 PHE A 16 18.708 -36.161 17.180 1.00 0.00 H new ATOM 0 HZ PHE A 16 21.096 -35.558 17.485 1.00 0.00 H new ATOM 107 N ASN A 17 18.693 -41.256 12.210 1.00 0.00 N ATOM 108 CA ASN A 17 18.111 -42.420 11.553 1.00 0.00 C ATOM 109 C ASN A 17 18.682 -42.641 10.165 1.00 0.00 C ATOM 110 O ASN A 17 18.541 -43.721 9.594 1.00 0.00 O ATOM 111 CB ASN A 17 16.607 -42.186 11.369 1.00 0.00 C ATOM 112 CG ASN A 17 15.858 -42.386 12.661 1.00 0.00 C ATOM 113 OD1 ASN A 17 16.341 -43.081 13.547 1.00 0.00 O ATOM 114 ND2 ASN A 17 14.691 -41.806 12.807 1.00 0.00 N ATOM 0 H ASN A 17 18.027 -40.502 12.379 1.00 0.00 H new ATOM 0 HA ASN A 17 18.331 -43.284 12.180 1.00 0.00 H new ATOM 0 HB2 ASN A 17 16.437 -41.174 11.001 1.00 0.00 H new ATOM 0 HB3 ASN A 17 16.221 -42.870 10.613 1.00 0.00 H new ATOM 0 HD21 ASN A 17 14.165 -41.929 13.672 1.00 0.00 H new ATOM 0 HD22 ASN A 17 14.309 -41.232 12.055 1.00 0.00 H new ATOM 121 N CYS A 18 19.205 -41.578 9.579 1.00 0.00 N ATOM 122 CA CYS A 18 19.640 -41.646 8.196 1.00 0.00 C ATOM 123 C CYS A 18 21.040 -41.059 7.942 1.00 0.00 C ATOM 124 O CYS A 18 21.840 -41.657 7.223 1.00 0.00 O ATOM 125 CB CYS A 18 18.561 -40.880 7.427 1.00 0.00 C ATOM 126 SG CYS A 18 17.260 -40.401 8.628 1.00 0.00 S ATOM 0 H CYS A 18 19.337 -40.673 10.030 1.00 0.00 H new ATOM 0 HA CYS A 18 19.746 -42.683 7.877 1.00 0.00 H new ATOM 0 HB2 CYS A 18 18.985 -39.997 6.949 1.00 0.00 H new ATOM 0 HB3 CYS A 18 18.142 -41.500 6.635 1.00 0.00 H new ATOM 0 HG CYS A 18 16.361 -41.338 8.691 1.00 0.00 H new ATOM 131 N GLY A 19 21.329 -39.894 8.511 1.00 0.00 N ATOM 132 CA GLY A 19 22.630 -39.253 8.311 1.00 0.00 C ATOM 133 C GLY A 19 22.503 -38.052 7.369 1.00 0.00 C ATOM 134 O GLY A 19 23.275 -37.098 7.462 1.00 0.00 O ATOM 0 H GLY A 19 20.688 -39.375 9.111 1.00 0.00 H new ATOM 0 HA2 GLY A 19 23.032 -38.928 9.271 1.00 0.00 H new ATOM 0 HA3 GLY A 19 23.336 -39.973 7.897 1.00 0.00 H new ATOM 138 N LYS A 20 21.512 -38.100 6.478 1.00 0.00 N ATOM 139 CA LYS A 20 21.275 -37.009 5.543 1.00 0.00 C ATOM 140 C LYS A 20 20.952 -35.739 6.322 1.00 0.00 C ATOM 141 O LYS A 20 20.529 -35.800 7.472 1.00 0.00 O ATOM 142 CB LYS A 20 20.119 -37.371 4.599 1.00 0.00 C ATOM 143 CG LYS A 20 19.893 -36.243 3.589 1.00 0.00 C ATOM 144 CD LYS A 20 18.811 -36.655 2.586 1.00 0.00 C ATOM 145 CE LYS A 20 18.614 -35.535 1.562 1.00 0.00 C ATOM 146 NZ LYS A 20 17.616 -35.960 0.541 1.00 0.00 N ATOM 0 H LYS A 20 20.864 -38.882 6.387 1.00 0.00 H new ATOM 0 HA LYS A 20 22.169 -36.840 4.943 1.00 0.00 H new ATOM 0 HB2 LYS A 20 20.344 -38.300 4.075 1.00 0.00 H new ATOM 0 HB3 LYS A 20 19.209 -37.542 5.174 1.00 0.00 H new ATOM 0 HG2 LYS A 20 19.593 -35.332 4.108 1.00 0.00 H new ATOM 0 HG3 LYS A 20 20.822 -36.020 3.065 1.00 0.00 H new ATOM 0 HD2 LYS A 20 19.099 -37.577 2.082 1.00 0.00 H new ATOM 0 HD3 LYS A 20 17.875 -36.856 3.106 1.00 0.00 H new ATOM 0 HE2 LYS A 20 18.274 -34.628 2.061 1.00 0.00 H new ATOM 0 HE3 LYS A 20 19.563 -35.298 1.081 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 17.484 -35.197 -0.154 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 17.957 -36.814 0.056 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 16.709 -36.165 1.007 1.00 0.00 H new ATOM 160 N GLU A 21 21.188 -34.588 5.717 1.00 0.00 N ATOM 161 CA GLU A 21 20.940 -33.327 6.413 1.00 0.00 C ATOM 162 C GLU A 21 19.635 -32.669 5.960 1.00 0.00 C ATOM 163 O GLU A 21 18.915 -33.193 5.111 1.00 0.00 O ATOM 164 CB GLU A 21 22.113 -32.356 6.209 1.00 0.00 C ATOM 165 CG GLU A 21 23.369 -33.133 5.794 1.00 0.00 C ATOM 166 CD GLU A 21 24.618 -32.283 6.009 1.00 0.00 C ATOM 167 OE1 GLU A 21 24.472 -31.139 6.407 1.00 0.00 O ATOM 168 OE2 GLU A 21 25.702 -32.789 5.771 1.00 0.00 O ATOM 0 H GLU A 21 21.544 -34.494 4.766 1.00 0.00 H new ATOM 0 HA GLU A 21 20.846 -33.560 7.474 1.00 0.00 H new ATOM 0 HB2 GLU A 21 21.860 -31.622 5.444 1.00 0.00 H new ATOM 0 HB3 GLU A 21 22.304 -31.804 7.129 1.00 0.00 H new ATOM 0 HG2 GLU A 21 23.443 -34.053 6.374 1.00 0.00 H new ATOM 0 HG3 GLU A 21 23.295 -33.423 4.746 1.00 0.00 H new ATOM 175 N GLY A 22 19.357 -31.500 6.540 1.00 0.00 N ATOM 176 CA GLY A 22 18.154 -30.731 6.209 1.00 0.00 C ATOM 177 C GLY A 22 16.927 -31.133 7.045 1.00 0.00 C ATOM 178 O GLY A 22 15.809 -30.735 6.722 1.00 0.00 O ATOM 0 H GLY A 22 19.951 -31.063 7.244 1.00 0.00 H new ATOM 0 HA2 GLY A 22 18.356 -29.671 6.359 1.00 0.00 H new ATOM 0 HA3 GLY A 22 17.925 -30.865 5.152 1.00 0.00 H new ATOM 182 N HIS A 23 17.130 -31.911 8.111 1.00 0.00 N ATOM 183 CA HIS A 23 16.010 -32.338 8.965 1.00 0.00 C ATOM 184 C HIS A 23 16.528 -33.212 10.114 1.00 0.00 C ATOM 185 O HIS A 23 17.732 -33.273 10.354 1.00 0.00 O ATOM 186 CB HIS A 23 15.004 -33.148 8.140 1.00 0.00 C ATOM 187 CG HIS A 23 15.567 -34.524 7.958 1.00 0.00 C ATOM 188 ND1 HIS A 23 15.315 -35.718 8.590 1.00 0.00 N flip ATOM 189 CD2 HIS A 23 16.619 -34.759 7.102 1.00 0.00 C flip ATOM 190 CE1 HIS A 23 16.217 -36.674 8.160 1.00 0.00 C flip ATOM 191 NE2 HIS A 23 16.973 -36.041 7.246 1.00 0.00 N flip ATOM 0 H HIS A 23 18.044 -32.256 8.404 1.00 0.00 H new ATOM 0 HA HIS A 23 15.524 -31.451 9.371 1.00 0.00 H new ATOM 0 HB2 HIS A 23 14.041 -33.193 8.648 1.00 0.00 H new ATOM 0 HB3 HIS A 23 14.832 -32.674 7.174 1.00 0.00 H new ATOM 0 HD2 HIS A 23 17.075 -34.041 6.437 1.00 0.00 H new ATOM 0 HE1 HIS A 23 16.296 -37.701 8.486 1.00 0.00 H new ATOM 0 HE2 HIS A 23 17.728 -36.486 6.724 1.00 0.00 H new ATOM 199 N THR A 24 15.621 -33.915 10.804 1.00 0.00 N ATOM 200 CA THR A 24 16.029 -34.800 11.897 1.00 0.00 C ATOM 201 C THR A 24 15.331 -36.166 11.794 1.00 0.00 C ATOM 202 O THR A 24 14.259 -36.293 11.205 1.00 0.00 O ATOM 203 CB THR A 24 15.728 -34.166 13.260 1.00 0.00 C ATOM 204 OG1 THR A 24 14.471 -33.506 13.213 1.00 0.00 O ATOM 205 CG2 THR A 24 16.828 -33.168 13.623 1.00 0.00 C ATOM 0 H THR A 24 14.617 -33.888 10.628 1.00 0.00 H new ATOM 0 HA THR A 24 17.105 -34.950 11.809 1.00 0.00 H new ATOM 0 HB THR A 24 15.694 -34.947 14.020 1.00 0.00 H new ATOM 0 HG1 THR A 24 14.280 -33.103 14.086 1.00 0.00 H new ATOM 0 HG21 THR A 24 16.608 -32.721 14.593 1.00 0.00 H new ATOM 0 HG22 THR A 24 17.787 -33.685 13.670 1.00 0.00 H new ATOM 0 HG23 THR A 24 16.874 -32.386 12.865 1.00 0.00 H new ATOM 213 N ALA A 25 15.975 -37.175 12.370 1.00 0.00 N ATOM 214 CA ALA A 25 15.487 -38.566 12.360 1.00 0.00 C ATOM 215 C ALA A 25 13.997 -38.734 12.006 1.00 0.00 C ATOM 216 O ALA A 25 13.670 -39.388 11.014 1.00 0.00 O ATOM 217 CB ALA A 25 15.761 -39.220 13.723 1.00 0.00 C ATOM 0 H ALA A 25 16.860 -37.058 12.864 1.00 0.00 H new ATOM 0 HA ALA A 25 16.039 -39.059 11.559 1.00 0.00 H new ATOM 0 HB1 ALA A 25 15.399 -40.248 13.713 1.00 0.00 H new ATOM 0 HB2 ALA A 25 16.833 -39.215 13.920 1.00 0.00 H new ATOM 0 HB3 ALA A 25 15.245 -38.662 14.505 1.00 0.00 H new ATOM 223 N ARG A 26 13.097 -38.213 12.836 1.00 0.00 N ATOM 224 CA ARG A 26 11.662 -38.401 12.598 1.00 0.00 C ATOM 225 C ARG A 26 11.236 -37.954 11.200 1.00 0.00 C ATOM 226 O ARG A 26 10.394 -38.593 10.571 1.00 0.00 O ATOM 227 CB ARG A 26 10.840 -37.641 13.650 1.00 0.00 C ATOM 228 CG ARG A 26 10.951 -36.134 13.414 1.00 0.00 C ATOM 229 CD ARG A 26 10.117 -35.389 14.455 1.00 0.00 C ATOM 230 NE ARG A 26 8.698 -35.615 14.198 1.00 0.00 N ATOM 231 CZ ARG A 26 7.818 -35.728 15.189 1.00 0.00 C ATOM 232 NH1 ARG A 26 8.202 -35.592 16.428 1.00 0.00 N ATOM 233 NH2 ARG A 26 6.564 -35.972 14.913 1.00 0.00 N ATOM 0 H ARG A 26 13.326 -37.666 13.666 1.00 0.00 H new ATOM 0 HA ARG A 26 11.470 -39.471 12.677 1.00 0.00 H new ATOM 0 HB2 ARG A 26 9.796 -37.949 13.599 1.00 0.00 H new ATOM 0 HB3 ARG A 26 11.197 -37.888 14.650 1.00 0.00 H new ATOM 0 HG2 ARG A 26 11.993 -35.822 13.477 1.00 0.00 H new ATOM 0 HG3 ARG A 26 10.604 -35.886 12.411 1.00 0.00 H new ATOM 0 HD2 ARG A 26 10.375 -35.733 15.457 1.00 0.00 H new ATOM 0 HD3 ARG A 26 10.338 -34.322 14.418 1.00 0.00 H new ATOM 0 HE ARG A 26 8.373 -35.688 13.234 1.00 0.00 H new ATOM 0 HH11 ARG A 26 9.181 -35.398 16.640 1.00 0.00 H new ATOM 0 HH12 ARG A 26 7.524 -35.679 17.185 1.00 0.00 H new ATOM 0 HH21 ARG A 26 6.266 -36.074 13.943 1.00 0.00 H new ATOM 0 HH22 ARG A 26 5.883 -36.060 15.668 1.00 0.00 H new ATOM 247 N ASN A 27 11.789 -36.845 10.733 1.00 0.00 N ATOM 248 CA ASN A 27 11.422 -36.316 9.419 1.00 0.00 C ATOM 249 C ASN A 27 11.893 -37.202 8.259 1.00 0.00 C ATOM 250 O ASN A 27 11.215 -37.284 7.234 1.00 0.00 O ATOM 251 CB ASN A 27 11.961 -34.886 9.246 1.00 0.00 C ATOM 252 CG ASN A 27 10.946 -33.863 9.758 1.00 0.00 C ATOM 253 OD1 ASN A 27 11.247 -33.095 10.674 1.00 0.00 O ATOM 254 ND2 ASN A 27 9.759 -33.795 9.213 1.00 0.00 N ATOM 0 H ASN A 27 12.487 -36.295 11.235 1.00 0.00 H new ATOM 0 HA ASN A 27 10.333 -36.305 9.384 1.00 0.00 H new ATOM 0 HB2 ASN A 27 12.900 -34.777 9.788 1.00 0.00 H new ATOM 0 HB3 ASN A 27 12.177 -34.698 8.194 1.00 0.00 H new ATOM 0 HD21 ASN A 27 9.084 -33.107 9.546 1.00 0.00 H new ATOM 0 HD22 ASN A 27 9.509 -34.430 8.455 1.00 0.00 H new ATOM 261 N CYS A 28 13.048 -37.851 8.395 1.00 0.00 N ATOM 262 CA CYS A 28 13.544 -38.687 7.304 1.00 0.00 C ATOM 263 C CYS A 28 12.683 -39.947 7.173 1.00 0.00 C ATOM 264 O CYS A 28 12.348 -40.585 8.171 1.00 0.00 O ATOM 265 CB CYS A 28 15.015 -39.090 7.516 1.00 0.00 C ATOM 266 SG CYS A 28 15.956 -38.915 5.933 1.00 0.00 S ATOM 0 H CYS A 28 13.642 -37.817 9.223 1.00 0.00 H new ATOM 0 HA CYS A 28 13.482 -38.100 6.388 1.00 0.00 H new ATOM 0 HB2 CYS A 28 15.464 -38.464 8.287 1.00 0.00 H new ATOM 0 HB3 CYS A 28 15.071 -40.120 7.870 1.00 0.00 H new ATOM 0 HG CYS A 28 16.525 -37.747 5.893 1.00 0.00 H new ATOM 271 N ARG A 29 12.330 -40.299 5.939 1.00 0.00 N ATOM 272 CA ARG A 29 11.510 -41.487 5.694 1.00 0.00 C ATOM 273 C ARG A 29 12.272 -42.749 6.089 1.00 0.00 C ATOM 274 O ARG A 29 11.693 -43.698 6.619 1.00 0.00 O ATOM 275 CB ARG A 29 11.143 -41.579 4.210 1.00 0.00 C ATOM 276 CG ARG A 29 10.196 -40.441 3.835 1.00 0.00 C ATOM 277 CD ARG A 29 9.887 -40.512 2.337 1.00 0.00 C ATOM 278 NE ARG A 29 11.086 -40.229 1.554 1.00 0.00 N ATOM 279 CZ ARG A 29 11.120 -40.471 0.248 1.00 0.00 C ATOM 280 NH1 ARG A 29 10.060 -40.941 -0.352 1.00 0.00 N ATOM 281 NH2 ARG A 29 12.208 -40.239 -0.437 1.00 0.00 N ATOM 0 H ARG A 29 12.595 -39.785 5.099 1.00 0.00 H new ATOM 0 HA ARG A 29 10.604 -41.403 6.294 1.00 0.00 H new ATOM 0 HB2 ARG A 29 12.045 -41.529 3.600 1.00 0.00 H new ATOM 0 HB3 ARG A 29 10.671 -42.539 4.002 1.00 0.00 H new ATOM 0 HG2 ARG A 29 9.274 -40.515 4.412 1.00 0.00 H new ATOM 0 HG3 ARG A 29 10.649 -39.480 4.079 1.00 0.00 H new ATOM 0 HD2 ARG A 29 9.506 -41.502 2.085 1.00 0.00 H new ATOM 0 HD3 ARG A 29 9.104 -39.796 2.087 1.00 0.00 H new ATOM 0 HE ARG A 29 11.908 -39.840 2.015 1.00 0.00 H new ATOM 0 HH11 ARG A 29 9.210 -41.121 0.182 1.00 0.00 H new ATOM 0 HH12 ARG A 29 10.082 -41.128 -1.354 1.00 0.00 H new ATOM 0 HH21 ARG A 29 13.036 -39.871 0.031 1.00 0.00 H new ATOM 0 HH22 ARG A 29 12.229 -40.426 -1.439 1.00 0.00 H new ATOM 295 N ALA A 30 13.570 -42.752 5.798 1.00 0.00 N ATOM 296 CA ALA A 30 14.433 -43.903 6.096 1.00 0.00 C ATOM 297 C ALA A 30 14.014 -44.610 7.389 1.00 0.00 C ATOM 298 O ALA A 30 13.256 -44.072 8.196 1.00 0.00 O ATOM 299 CB ALA A 30 15.896 -43.456 6.206 1.00 0.00 C ATOM 0 H ALA A 30 14.053 -41.970 5.355 1.00 0.00 H new ATOM 0 HA ALA A 30 14.326 -44.611 5.274 1.00 0.00 H new ATOM 0 HB1 ALA A 30 16.524 -44.319 6.427 1.00 0.00 H new ATOM 0 HB2 ALA A 30 16.212 -43.009 5.263 1.00 0.00 H new ATOM 0 HB3 ALA A 30 15.993 -42.722 7.006 1.00 0.00 H new ATOM 305 N PRO A 31 14.497 -45.811 7.580 1.00 0.00 N ATOM 306 CA PRO A 31 14.182 -46.648 8.781 1.00 0.00 C ATOM 307 C PRO A 31 14.817 -46.122 10.071 1.00 0.00 C ATOM 308 O PRO A 31 15.857 -45.463 10.045 1.00 0.00 O ATOM 309 CB PRO A 31 14.728 -48.030 8.409 1.00 0.00 C ATOM 310 CG PRO A 31 15.824 -47.762 7.432 1.00 0.00 C ATOM 311 CD PRO A 31 15.413 -46.505 6.660 1.00 0.00 C ATOM 0 HA PRO A 31 13.114 -46.648 9.001 1.00 0.00 H new ATOM 0 HB2 PRO A 31 15.102 -48.556 9.287 1.00 0.00 H new ATOM 0 HB3 PRO A 31 13.952 -48.656 7.969 1.00 0.00 H new ATOM 0 HG2 PRO A 31 16.774 -47.610 7.945 1.00 0.00 H new ATOM 0 HG3 PRO A 31 15.958 -48.607 6.756 1.00 0.00 H new ATOM 0 HD2 PRO A 31 16.276 -45.887 6.413 1.00 0.00 H new ATOM 0 HD3 PRO A 31 14.922 -46.756 5.720 1.00 0.00 H new ATOM 319 N ARG A 32 14.176 -46.426 11.200 1.00 0.00 N ATOM 320 CA ARG A 32 14.667 -45.992 12.501 1.00 0.00 C ATOM 321 C ARG A 32 15.647 -47.013 13.078 1.00 0.00 C ATOM 322 O ARG A 32 15.829 -48.097 12.522 1.00 0.00 O ATOM 323 CB ARG A 32 13.497 -45.800 13.468 1.00 0.00 C ATOM 324 CG ARG A 32 12.604 -44.664 12.970 1.00 0.00 C ATOM 325 CD ARG A 32 11.381 -44.548 13.881 1.00 0.00 C ATOM 326 NE ARG A 32 11.780 -44.131 15.221 1.00 0.00 N ATOM 327 CZ ARG A 32 10.924 -44.177 16.235 1.00 0.00 C ATOM 328 NH1 ARG A 32 9.704 -44.587 16.036 1.00 0.00 N ATOM 329 NH2 ARG A 32 11.302 -43.807 17.425 1.00 0.00 N ATOM 0 H ARG A 32 13.315 -46.972 11.236 1.00 0.00 H new ATOM 0 HA ARG A 32 15.187 -45.043 12.370 1.00 0.00 H new ATOM 0 HB2 ARG A 32 12.921 -46.722 13.546 1.00 0.00 H new ATOM 0 HB3 ARG A 32 13.870 -45.572 14.466 1.00 0.00 H new ATOM 0 HG2 ARG A 32 13.158 -43.726 12.965 1.00 0.00 H new ATOM 0 HG3 ARG A 32 12.291 -44.855 11.944 1.00 0.00 H new ATOM 0 HD2 ARG A 32 10.677 -43.828 13.464 1.00 0.00 H new ATOM 0 HD3 ARG A 32 10.865 -45.507 13.931 1.00 0.00 H new ATOM 0 HE ARG A 32 12.731 -43.799 15.381 1.00 0.00 H new ATOM 0 HH11 ARG A 32 9.408 -44.872 15.103 1.00 0.00 H new ATOM 0 HH12 ARG A 32 9.045 -44.623 16.814 1.00 0.00 H new ATOM 0 HH21 ARG A 32 12.256 -43.481 17.579 1.00 0.00 H new ATOM 0 HH22 ARG A 32 10.644 -43.843 18.203 1.00 0.00 H new ATOM 343 N LYS A 33 16.278 -46.651 14.192 1.00 0.00 N ATOM 344 CA LYS A 33 17.246 -47.520 14.848 1.00 0.00 C ATOM 345 C LYS A 33 16.625 -48.152 16.096 1.00 0.00 C ATOM 346 O LYS A 33 15.992 -47.464 16.895 1.00 0.00 O ATOM 347 CB LYS A 33 18.465 -46.688 15.245 1.00 0.00 C ATOM 348 CG LYS A 33 19.574 -47.602 15.754 1.00 0.00 C ATOM 349 CD LYS A 33 20.810 -46.761 16.074 1.00 0.00 C ATOM 350 CE LYS A 33 21.941 -47.669 16.554 1.00 0.00 C ATOM 351 NZ LYS A 33 23.152 -46.844 16.834 1.00 0.00 N ATOM 0 H LYS A 33 16.134 -45.756 14.660 1.00 0.00 H new ATOM 0 HA LYS A 33 17.544 -48.316 14.165 1.00 0.00 H new ATOM 0 HB2 LYS A 33 18.819 -46.114 14.388 1.00 0.00 H new ATOM 0 HB3 LYS A 33 18.190 -45.970 16.018 1.00 0.00 H new ATOM 0 HG2 LYS A 33 19.242 -48.136 16.644 1.00 0.00 H new ATOM 0 HG3 LYS A 33 19.815 -48.354 15.003 1.00 0.00 H new ATOM 0 HD2 LYS A 33 21.125 -46.209 15.189 1.00 0.00 H new ATOM 0 HD3 LYS A 33 20.572 -46.024 16.841 1.00 0.00 H new ATOM 0 HE2 LYS A 33 21.636 -48.204 17.453 1.00 0.00 H new ATOM 0 HE3 LYS A 33 22.166 -48.420 15.797 1.00 0.00 H new ATOM 0 HZ1 LYS A 33 23.924 -47.460 17.161 1.00 0.00 H new ATOM 0 HZ2 LYS A 33 23.446 -46.353 15.966 1.00 0.00 H new ATOM 0 HZ3 LYS A 33 22.932 -46.144 17.571 1.00 0.00 H new ATOM 365 N LYS A 34 16.795 -49.462 16.260 1.00 0.00 N ATOM 366 CA LYS A 34 16.224 -50.151 17.416 1.00 0.00 C ATOM 367 C LYS A 34 16.827 -49.622 18.718 1.00 0.00 C ATOM 368 O LYS A 34 16.118 -49.438 19.707 1.00 0.00 O ATOM 369 CB LYS A 34 16.478 -51.655 17.301 1.00 0.00 C ATOM 370 CG LYS A 34 15.659 -52.214 16.139 1.00 0.00 C ATOM 371 CD LYS A 34 15.933 -53.711 15.988 1.00 0.00 C ATOM 372 CE LYS A 34 15.121 -54.252 14.814 1.00 0.00 C ATOM 373 NZ LYS A 34 15.453 -55.687 14.602 1.00 0.00 N ATOM 0 H LYS A 34 17.315 -50.061 15.618 1.00 0.00 H new ATOM 0 HA LYS A 34 15.150 -49.964 17.432 1.00 0.00 H new ATOM 0 HB2 LYS A 34 17.539 -51.846 17.139 1.00 0.00 H new ATOM 0 HB3 LYS A 34 16.202 -52.155 18.230 1.00 0.00 H new ATOM 0 HG2 LYS A 34 14.597 -52.045 16.316 1.00 0.00 H new ATOM 0 HG3 LYS A 34 15.916 -51.693 15.217 1.00 0.00 H new ATOM 0 HD2 LYS A 34 16.996 -53.884 15.821 1.00 0.00 H new ATOM 0 HD3 LYS A 34 15.665 -54.237 16.904 1.00 0.00 H new ATOM 0 HE2 LYS A 34 14.055 -54.140 15.012 1.00 0.00 H new ATOM 0 HE3 LYS A 34 15.339 -53.680 13.912 1.00 0.00 H new ATOM 0 HZ1 LYS A 34 14.900 -56.057 13.802 1.00 0.00 H new ATOM 0 HZ2 LYS A 34 16.468 -55.782 14.395 1.00 0.00 H new ATOM 0 HZ3 LYS A 34 15.223 -56.227 15.461 1.00 0.00 H new ATOM 387 N GLY A 35 18.138 -49.390 18.712 1.00 0.00 N ATOM 388 CA GLY A 35 18.826 -48.893 19.901 1.00 0.00 C ATOM 389 C GLY A 35 18.972 -47.374 19.889 1.00 0.00 C ATOM 390 O GLY A 35 18.595 -46.709 18.923 1.00 0.00 O ATOM 0 H GLY A 35 18.742 -49.537 17.903 1.00 0.00 H new ATOM 0 HA2 GLY A 35 18.275 -49.196 20.791 1.00 0.00 H new ATOM 0 HA3 GLY A 35 19.813 -49.351 19.966 1.00 0.00 H new ATOM 394 N CYS A 36 19.517 -46.838 20.986 1.00 0.00 N ATOM 395 CA CYS A 36 19.713 -45.399 21.123 1.00 0.00 C ATOM 396 C CYS A 36 20.664 -44.872 20.046 1.00 0.00 C ATOM 397 O CYS A 36 21.779 -45.370 19.896 1.00 0.00 O ATOM 398 CB CYS A 36 20.249 -45.037 22.526 1.00 0.00 C ATOM 399 SG CYS A 36 21.500 -46.228 23.112 1.00 0.00 S ATOM 0 H CYS A 36 19.829 -47.383 21.790 1.00 0.00 H new ATOM 0 HA CYS A 36 18.741 -44.924 20.994 1.00 0.00 H new ATOM 0 HB2 CYS A 36 20.684 -44.038 22.500 1.00 0.00 H new ATOM 0 HB3 CYS A 36 19.420 -45.005 23.233 1.00 0.00 H new ATOM 0 HG CYS A 36 21.636 -46.116 24.400 1.00 0.00 H new ATOM 404 N TRP A 37 20.212 -43.867 19.294 1.00 0.00 N ATOM 405 CA TRP A 37 21.030 -43.287 18.231 1.00 0.00 C ATOM 406 C TRP A 37 22.368 -42.787 18.780 1.00 0.00 C ATOM 407 O TRP A 37 23.428 -43.116 18.250 1.00 0.00 O ATOM 408 CB TRP A 37 20.295 -42.096 17.602 1.00 0.00 C ATOM 409 CG TRP A 37 19.098 -42.543 16.818 1.00 0.00 C ATOM 410 CD1 TRP A 37 19.065 -43.570 15.937 1.00 0.00 C ATOM 411 CD2 TRP A 37 17.757 -41.966 16.818 1.00 0.00 C ATOM 412 NE1 TRP A 37 17.792 -43.655 15.403 1.00 0.00 N ATOM 413 CE2 TRP A 37 16.952 -42.692 15.918 1.00 0.00 C ATOM 414 CE3 TRP A 37 17.167 -40.896 17.509 1.00 0.00 C ATOM 415 CZ2 TRP A 37 15.609 -42.365 15.709 1.00 0.00 C ATOM 416 CZ3 TRP A 37 15.819 -40.561 17.295 1.00 0.00 C ATOM 417 CH2 TRP A 37 15.044 -41.295 16.396 1.00 0.00 C ATOM 0 H TRP A 37 19.291 -43.441 19.401 1.00 0.00 H new ATOM 0 HA TRP A 37 21.211 -44.063 17.487 1.00 0.00 H new ATOM 0 HB2 TRP A 37 19.982 -41.405 18.385 1.00 0.00 H new ATOM 0 HB3 TRP A 37 20.976 -41.550 16.949 1.00 0.00 H new ATOM 0 HD1 TRP A 37 19.895 -44.216 15.692 1.00 0.00 H new ATOM 0 HE1 TRP A 37 17.509 -44.348 14.710 1.00 0.00 H new ATOM 0 HE3 TRP A 37 17.755 -40.325 18.212 1.00 0.00 H new ATOM 0 HZ2 TRP A 37 15.012 -42.941 15.017 1.00 0.00 H new ATOM 0 HZ3 TRP A 37 15.381 -39.731 17.829 1.00 0.00 H new ATOM 0 HH2 TRP A 37 14.009 -41.033 16.234 1.00 0.00 H new ATOM 428 N LYS A 38 22.304 -41.969 19.828 1.00 0.00 N ATOM 429 CA LYS A 38 23.509 -41.399 20.430 1.00 0.00 C ATOM 430 C LYS A 38 24.346 -42.419 21.198 1.00 0.00 C ATOM 431 O LYS A 38 25.574 -42.364 21.174 1.00 0.00 O ATOM 432 CB LYS A 38 23.112 -40.300 21.415 1.00 0.00 C ATOM 433 CG LYS A 38 22.528 -39.084 20.689 1.00 0.00 C ATOM 434 CD LYS A 38 23.645 -38.304 19.985 1.00 0.00 C ATOM 435 CE LYS A 38 23.064 -37.024 19.387 1.00 0.00 C ATOM 436 NZ LYS A 38 24.109 -36.309 18.596 1.00 0.00 N ATOM 0 H LYS A 38 21.433 -41.686 20.278 1.00 0.00 H new ATOM 0 HA LYS A 38 24.110 -41.019 19.604 1.00 0.00 H new ATOM 0 HB2 LYS A 38 22.380 -40.690 22.122 1.00 0.00 H new ATOM 0 HB3 LYS A 38 23.984 -39.996 21.994 1.00 0.00 H new ATOM 0 HG2 LYS A 38 21.785 -39.408 19.960 1.00 0.00 H new ATOM 0 HG3 LYS A 38 22.015 -38.437 21.401 1.00 0.00 H new ATOM 0 HD2 LYS A 38 24.438 -38.062 20.693 1.00 0.00 H new ATOM 0 HD3 LYS A 38 24.093 -38.915 19.201 1.00 0.00 H new ATOM 0 HE2 LYS A 38 22.214 -37.265 18.748 1.00 0.00 H new ATOM 0 HE3 LYS A 38 22.692 -36.378 20.182 1.00 0.00 H new ATOM 0 HZ1 LYS A 38 23.705 -35.440 18.193 1.00 0.00 H new ATOM 0 HZ2 LYS A 38 24.907 -36.065 19.216 1.00 0.00 H new ATOM 0 HZ3 LYS A 38 24.444 -36.924 17.827 1.00 0.00 H new ATOM 450 N CYS A 39 23.677 -43.282 21.950 1.00 0.00 N ATOM 451 CA CYS A 39 24.384 -44.239 22.816 1.00 0.00 C ATOM 452 C CYS A 39 24.449 -45.683 22.279 1.00 0.00 C ATOM 453 O CYS A 39 25.369 -46.421 22.630 1.00 0.00 O ATOM 454 CB CYS A 39 23.734 -44.226 24.211 1.00 0.00 C ATOM 455 SG CYS A 39 22.281 -43.132 24.220 1.00 0.00 S ATOM 0 H CYS A 39 22.660 -43.346 21.985 1.00 0.00 H new ATOM 0 HA CYS A 39 25.421 -43.904 22.853 1.00 0.00 H new ATOM 0 HB2 CYS A 39 23.438 -45.237 24.491 1.00 0.00 H new ATOM 0 HB3 CYS A 39 24.457 -43.888 24.953 1.00 0.00 H new ATOM 0 HG CYS A 39 22.540 -42.073 24.928 1.00 0.00 H new ATOM 460 N GLY A 40 23.500 -46.092 21.442 1.00 0.00 N ATOM 461 CA GLY A 40 23.517 -47.460 20.897 1.00 0.00 C ATOM 462 C GLY A 40 22.564 -48.423 21.634 1.00 0.00 C ATOM 463 O GLY A 40 21.731 -49.072 21.006 1.00 0.00 O ATOM 0 H GLY A 40 22.721 -45.514 21.127 1.00 0.00 H new ATOM 0 HA2 GLY A 40 23.244 -47.427 19.842 1.00 0.00 H new ATOM 0 HA3 GLY A 40 24.532 -47.853 20.951 1.00 0.00 H new ATOM 467 N LYS A 41 22.706 -48.524 22.956 1.00 0.00 N ATOM 468 CA LYS A 41 21.862 -49.431 23.764 1.00 0.00 C ATOM 469 C LYS A 41 20.381 -49.368 23.356 1.00 0.00 C ATOM 470 O LYS A 41 19.992 -48.545 22.535 1.00 0.00 O ATOM 471 CB LYS A 41 21.989 -49.096 25.257 1.00 0.00 C ATOM 472 CG LYS A 41 23.372 -49.499 25.769 1.00 0.00 C ATOM 473 CD LYS A 41 23.456 -49.236 27.276 1.00 0.00 C ATOM 474 CE LYS A 41 24.834 -49.647 27.799 1.00 0.00 C ATOM 475 NZ LYS A 41 24.900 -49.404 29.268 1.00 0.00 N ATOM 0 H LYS A 41 23.391 -47.996 23.496 1.00 0.00 H new ATOM 0 HA LYS A 41 22.222 -50.443 23.578 1.00 0.00 H new ATOM 0 HB2 LYS A 41 21.831 -48.029 25.413 1.00 0.00 H new ATOM 0 HB3 LYS A 41 21.217 -49.618 25.822 1.00 0.00 H new ATOM 0 HG2 LYS A 41 23.555 -50.554 25.562 1.00 0.00 H new ATOM 0 HG3 LYS A 41 24.144 -48.933 25.247 1.00 0.00 H new ATOM 0 HD2 LYS A 41 23.280 -48.180 27.480 1.00 0.00 H new ATOM 0 HD3 LYS A 41 22.678 -49.795 27.796 1.00 0.00 H new ATOM 0 HE2 LYS A 41 25.017 -50.700 27.585 1.00 0.00 H new ATOM 0 HE3 LYS A 41 25.612 -49.079 27.290 1.00 0.00 H new ATOM 0 HZ1 LYS A 41 25.836 -49.683 29.624 1.00 0.00 H new ATOM 0 HZ2 LYS A 41 24.743 -48.394 29.460 1.00 0.00 H new ATOM 0 HZ3 LYS A 41 24.166 -49.965 29.746 1.00 0.00 H new ATOM 489 N GLU A 42 19.562 -50.269 23.930 1.00 0.00 N ATOM 490 CA GLU A 42 18.125 -50.332 23.614 1.00 0.00 C ATOM 491 C GLU A 42 17.255 -50.122 24.861 1.00 0.00 C ATOM 492 O GLU A 42 17.745 -50.172 25.989 1.00 0.00 O ATOM 493 CB GLU A 42 17.780 -51.716 23.046 1.00 0.00 C ATOM 494 CG GLU A 42 18.472 -51.944 21.702 1.00 0.00 C ATOM 495 CD GLU A 42 18.138 -53.341 21.188 1.00 0.00 C ATOM 496 OE1 GLU A 42 17.385 -54.031 21.856 1.00 0.00 O ATOM 497 OE2 GLU A 42 18.635 -53.699 20.133 1.00 0.00 O ATOM 0 H GLU A 42 19.871 -50.961 24.613 1.00 0.00 H new ATOM 0 HA GLU A 42 17.923 -49.540 22.893 1.00 0.00 H new ATOM 0 HB2 GLU A 42 18.084 -52.489 23.752 1.00 0.00 H new ATOM 0 HB3 GLU A 42 16.701 -51.804 22.923 1.00 0.00 H new ATOM 0 HG2 GLU A 42 18.148 -51.193 20.982 1.00 0.00 H new ATOM 0 HG3 GLU A 42 19.551 -51.834 21.813 1.00 0.00 H new ATOM 504 N GLY A 43 15.946 -49.937 24.637 1.00 0.00 N ATOM 505 CA GLY A 43 14.986 -49.778 25.734 1.00 0.00 C ATOM 506 C GLY A 43 14.838 -48.337 26.226 1.00 0.00 C ATOM 507 O GLY A 43 14.442 -48.119 27.371 1.00 0.00 O ATOM 0 H GLY A 43 15.530 -49.894 23.707 1.00 0.00 H new ATOM 0 HA2 GLY A 43 14.012 -50.141 25.406 1.00 0.00 H new ATOM 0 HA3 GLY A 43 15.296 -50.406 26.569 1.00 0.00 H new ATOM 511 N HIS A 44 15.146 -47.356 25.380 1.00 0.00 N ATOM 512 CA HIS A 44 15.022 -45.958 25.802 1.00 0.00 C ATOM 513 C HIS A 44 15.290 -44.991 24.634 1.00 0.00 C ATOM 514 O HIS A 44 15.379 -45.411 23.481 1.00 0.00 O ATOM 515 CB HIS A 44 16.025 -45.699 26.925 1.00 0.00 C ATOM 516 CG HIS A 44 17.391 -45.740 26.329 1.00 0.00 C ATOM 517 ND1 HIS A 44 17.956 -46.924 25.882 1.00 0.00 N ATOM 518 CD2 HIS A 44 18.291 -44.756 26.030 1.00 0.00 C ATOM 519 CE1 HIS A 44 19.141 -46.619 25.335 1.00 0.00 C ATOM 520 NE2 HIS A 44 19.386 -45.309 25.397 1.00 0.00 N ATOM 0 H HIS A 44 15.474 -47.493 24.424 1.00 0.00 H new ATOM 0 HA HIS A 44 14.003 -45.784 26.149 1.00 0.00 H new ATOM 0 HB2 HIS A 44 15.839 -44.730 27.389 1.00 0.00 H new ATOM 0 HB3 HIS A 44 15.926 -46.451 27.708 1.00 0.00 H new ATOM 0 HD1 HIS A 44 17.546 -47.855 25.956 1.00 0.00 H new ATOM 0 HD2 HIS A 44 18.165 -43.707 26.254 1.00 0.00 H new ATOM 0 HE1 HIS A 44 19.813 -47.343 24.899 1.00 0.00 H new ATOM 528 N GLN A 45 15.431 -43.694 24.954 1.00 0.00 N ATOM 529 CA GLN A 45 15.703 -42.665 23.943 1.00 0.00 C ATOM 530 C GLN A 45 17.222 -42.493 23.782 1.00 0.00 C ATOM 531 O GLN A 45 17.973 -43.427 24.038 1.00 0.00 O ATOM 532 CB GLN A 45 15.051 -41.343 24.367 1.00 0.00 C ATOM 533 CG GLN A 45 13.581 -41.597 24.711 1.00 0.00 C ATOM 534 CD GLN A 45 12.879 -40.279 25.013 1.00 0.00 C ATOM 535 OE1 GLN A 45 13.507 -39.332 25.490 1.00 0.00 O ATOM 536 NE2 GLN A 45 11.604 -40.160 24.765 1.00 0.00 N ATOM 0 H GLN A 45 15.361 -43.335 25.906 1.00 0.00 H new ATOM 0 HA GLN A 45 15.282 -42.969 22.985 1.00 0.00 H new ATOM 0 HB2 GLN A 45 15.572 -40.926 25.229 1.00 0.00 H new ATOM 0 HB3 GLN A 45 15.128 -40.611 23.563 1.00 0.00 H new ATOM 0 HG2 GLN A 45 13.086 -42.099 23.880 1.00 0.00 H new ATOM 0 HG3 GLN A 45 13.510 -42.261 25.572 1.00 0.00 H new ATOM 0 HE21 GLN A 45 11.086 -40.945 24.370 1.00 0.00 H new ATOM 0 HE22 GLN A 45 11.125 -39.282 24.966 1.00 0.00 H new ATOM 545 N MET A 46 17.681 -41.320 23.343 1.00 0.00 N ATOM 546 CA MET A 46 19.109 -41.098 23.160 1.00 0.00 C ATOM 547 C MET A 46 19.791 -40.671 24.478 1.00 0.00 C ATOM 548 O MET A 46 20.846 -41.182 24.838 1.00 0.00 O ATOM 549 CB MET A 46 19.326 -39.979 22.128 1.00 0.00 C ATOM 550 CG MET A 46 18.439 -40.177 20.885 1.00 0.00 C ATOM 551 SD MET A 46 17.372 -38.717 20.678 1.00 0.00 S ATOM 552 CE MET A 46 18.024 -38.032 19.120 1.00 0.00 C ATOM 0 H MET A 46 17.091 -40.521 23.111 1.00 0.00 H new ATOM 0 HA MET A 46 19.547 -42.037 22.821 1.00 0.00 H new ATOM 0 HB2 MET A 46 19.105 -39.014 22.584 1.00 0.00 H new ATOM 0 HB3 MET A 46 20.374 -39.957 21.829 1.00 0.00 H new ATOM 0 HG2 MET A 46 19.058 -40.319 19.999 1.00 0.00 H new ATOM 0 HG3 MET A 46 17.831 -41.075 20.996 1.00 0.00 H new ATOM 0 HE1 MET A 46 18.329 -36.998 19.277 1.00 0.00 H new ATOM 0 HE2 MET A 46 18.883 -38.619 18.796 1.00 0.00 H new ATOM 0 HE3 MET A 46 17.250 -38.069 18.354 1.00 0.00 H new ATOM 562 N LYS A 47 19.200 -39.685 25.153 1.00 0.00 N ATOM 563 CA LYS A 47 19.768 -39.128 26.396 1.00 0.00 C ATOM 564 C LYS A 47 19.640 -40.036 27.630 1.00 0.00 C ATOM 565 O LYS A 47 20.555 -40.115 28.451 1.00 0.00 O ATOM 566 CB LYS A 47 19.069 -37.806 26.704 1.00 0.00 C ATOM 567 CG LYS A 47 19.447 -36.759 25.648 1.00 0.00 C ATOM 568 CD LYS A 47 18.735 -35.440 25.956 1.00 0.00 C ATOM 569 CE LYS A 47 19.117 -34.394 24.904 1.00 0.00 C ATOM 570 NZ LYS A 47 18.396 -33.118 25.180 1.00 0.00 N ATOM 0 H LYS A 47 18.324 -39.249 24.864 1.00 0.00 H new ATOM 0 HA LYS A 47 20.835 -39.010 26.209 1.00 0.00 H new ATOM 0 HB2 LYS A 47 17.989 -37.950 26.716 1.00 0.00 H new ATOM 0 HB3 LYS A 47 19.355 -37.455 27.696 1.00 0.00 H new ATOM 0 HG2 LYS A 47 20.527 -36.608 25.641 1.00 0.00 H new ATOM 0 HG3 LYS A 47 19.168 -37.112 24.655 1.00 0.00 H new ATOM 0 HD2 LYS A 47 17.655 -35.590 25.960 1.00 0.00 H new ATOM 0 HD3 LYS A 47 19.012 -35.089 26.950 1.00 0.00 H new ATOM 0 HE2 LYS A 47 20.194 -34.225 24.919 1.00 0.00 H new ATOM 0 HE3 LYS A 47 18.865 -34.757 23.908 1.00 0.00 H new ATOM 0 HZ1 LYS A 47 18.657 -32.410 24.464 1.00 0.00 H new ATOM 0 HZ2 LYS A 47 17.370 -33.284 25.144 1.00 0.00 H new ATOM 0 HZ3 LYS A 47 18.657 -32.769 26.124 1.00 0.00 H new ATOM 584 N ASP A 48 18.478 -40.648 27.787 1.00 0.00 N ATOM 585 CA ASP A 48 18.177 -41.482 28.957 1.00 0.00 C ATOM 586 C ASP A 48 19.211 -42.578 29.253 1.00 0.00 C ATOM 587 O ASP A 48 19.256 -43.093 30.370 1.00 0.00 O ATOM 588 CB ASP A 48 16.810 -42.122 28.743 1.00 0.00 C ATOM 589 CG ASP A 48 16.338 -42.815 30.016 1.00 0.00 C ATOM 590 OD1 ASP A 48 16.123 -42.123 30.998 1.00 0.00 O ATOM 591 OD2 ASP A 48 16.198 -44.026 29.992 1.00 0.00 O ATOM 0 H ASP A 48 17.714 -40.586 27.114 1.00 0.00 H new ATOM 0 HA ASP A 48 18.198 -40.823 29.825 1.00 0.00 H new ATOM 0 HB2 ASP A 48 16.088 -41.361 28.448 1.00 0.00 H new ATOM 0 HB3 ASP A 48 16.864 -42.844 27.928 1.00 0.00 H new ATOM 596 N CYS A 49 20.003 -42.968 28.267 1.00 0.00 N ATOM 597 CA CYS A 49 20.981 -44.047 28.471 1.00 0.00 C ATOM 598 C CYS A 49 22.382 -43.523 28.766 1.00 0.00 C ATOM 599 O CYS A 49 22.754 -42.425 28.352 1.00 0.00 O ATOM 600 CB CYS A 49 20.968 -44.946 27.234 1.00 0.00 C ATOM 601 SG CYS A 49 22.573 -45.724 26.896 1.00 0.00 S ATOM 0 H CYS A 49 19.996 -42.567 27.329 1.00 0.00 H new ATOM 0 HA CYS A 49 20.694 -44.620 29.353 1.00 0.00 H new ATOM 0 HB2 CYS A 49 20.216 -45.724 27.366 1.00 0.00 H new ATOM 0 HB3 CYS A 49 20.668 -44.356 26.368 1.00 0.00 H new ATOM 0 HG CYS A 49 23.493 -44.808 26.825 1.00 0.00 H new ATOM 606 N THR A 50 23.144 -44.334 29.502 1.00 0.00 N ATOM 607 CA THR A 50 24.512 -43.985 29.881 1.00 0.00 C ATOM 608 C THR A 50 25.340 -43.677 28.643 1.00 0.00 C ATOM 609 O THR A 50 26.220 -44.449 28.262 1.00 0.00 O ATOM 610 CB THR A 50 25.148 -45.150 30.655 1.00 0.00 C ATOM 611 OG1 THR A 50 24.263 -45.568 31.689 1.00 0.00 O ATOM 612 CG2 THR A 50 26.475 -44.703 31.269 1.00 0.00 C ATOM 0 H THR A 50 22.834 -45.242 29.849 1.00 0.00 H new ATOM 0 HA THR A 50 24.487 -43.099 30.516 1.00 0.00 H new ATOM 0 HB THR A 50 25.332 -45.979 29.972 1.00 0.00 H new ATOM 0 HG1 THR A 50 24.666 -46.312 32.183 1.00 0.00 H new ATOM 0 HG21 THR A 50 26.921 -45.534 31.816 1.00 0.00 H new ATOM 0 HG22 THR A 50 27.153 -44.385 30.477 1.00 0.00 H new ATOM 0 HG23 THR A 50 26.298 -43.872 31.952 1.00 0.00 H new