USER MOD reduce.3.24.130724 H: found=0, std=0, add=437, rem=0, adj=16 USER MOD reduce.3.24.130724 removed 434 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 22 ASN : amide:sc= -0.0911 K(o=1.1,f=-2!) USER MOD Set 1.2: A 25 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Set 1.3: A 46 ASN : amide:sc= 1.23 K(o=1.1,f=-3.9) USER MOD Single : A 1 LEU N :NH3+ 153:sc= 0.00588 (180deg=0) USER MOD Single : A 2 LYS NZ :NH3+ 177:sc= 0 (180deg=-0.014) USER MOD Single : A 5 GLN : amide:sc= -1.57 K(o=-1.6,f=0) USER MOD Single : A 6 HIS : no HD1:sc= -0.342 X(o=-0.34,f=0) USER MOD Single : A 8 LYS NZ :NH3+ 173:sc=-0.00277 (180deg=-0.0747) USER MOD Single : A 11 THR OG1 : rot 180:sc= 0 USER MOD Single : A 13 HIS : no HE2:sc= 0.804 K(o=0.8,f=-5!) USER MOD Single : A 16 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 17 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 20 TYR OH : rot 180:sc= 0 USER MOD Single : A 21 HIS : no HD1:sc= -0.0033 X(o=-0.0033,f=0) USER MOD Single : A 23 THR OG1 : rot 180:sc= 0.0437 USER MOD Single : A 29 ASN : amide:sc= -0.724 K(o=-0.72,f=0) USER MOD Single : A 31 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 35 GLN : amide:sc= 0.188 K(o=0.19,f=-1.9!) USER MOD Single : A 38 SER OG : rot -113:sc= 1.24 USER MOD Single : A 39 SER OG : rot 57:sc= 1.07 USER MOD Single : A 40 SER OG : rot 180:sc= 0 USER MOD Single : A 42 SER OG : rot 180:sc= 0 USER MOD Single : A 44 THR OG1 : rot -147:sc= -2.08! USER MOD Single : A 47 ASN : amide:sc=-0.000478 X(o=-0.00048,f=0.15) USER MOD Single : A 48 LYS NZ :NH3+ -168:sc= 1.27 (180deg=1.14) USER MOD Single : A 51 SER OG : rot 180:sc= 0.00342 USER MOD Single : A 52 THR OG1 : rot 180:sc= 0 USER MOD Single : A 56 ASN : amide:sc= -2.19! C(o=-2.2!,f=-13!) USER MOD Single : A 57 LYS NZ :NH3+ 167:sc= -0.0566 (180deg=-0.269) USER MOD ----------------------------------------------------------------- ATOM 1 N LEU A 1 4.589 14.577 2.168 1.00 0.00 N ATOM 2 CA LEU A 1 4.592 13.290 2.846 1.00 0.00 C ATOM 3 C LEU A 1 5.747 12.453 2.414 1.00 0.00 C ATOM 4 O LEU A 1 6.058 12.368 1.226 1.00 0.00 O ATOM 5 CB LEU A 1 3.298 12.526 2.602 1.00 0.00 C ATOM 6 CG LEU A 1 2.110 12.935 3.448 1.00 0.00 C ATOM 7 CD1 LEU A 1 0.877 12.172 3.009 1.00 0.00 C ATOM 8 CD2 LEU A 1 2.415 12.636 4.904 1.00 0.00 C ATOM 0 H1 LEU A 1 3.615 14.936 2.110 1.00 0.00 H new ATOM 0 H2 LEU A 1 5.176 15.251 2.700 1.00 0.00 H new ATOM 0 H3 LEU A 1 4.975 14.465 1.209 1.00 0.00 H new ATOM 0 HA LEU A 1 4.682 13.498 3.912 1.00 0.00 H new ATOM 0 HB2 LEU A 1 3.026 12.639 1.552 1.00 0.00 H new ATOM 0 HB3 LEU A 1 3.489 11.466 2.770 1.00 0.00 H new ATOM 0 HG LEU A 1 1.922 14.002 3.326 1.00 0.00 H new ATOM 0 HD11 LEU A 1 0.027 12.471 3.622 1.00 0.00 H new ATOM 0 HD12 LEU A 1 0.666 12.393 1.963 1.00 0.00 H new ATOM 0 HD13 LEU A 1 1.050 11.102 3.126 1.00 0.00 H new ATOM 0 HD21 LEU A 1 1.565 12.927 5.521 1.00 0.00 H new ATOM 0 HD22 LEU A 1 2.602 11.569 5.025 1.00 0.00 H new ATOM 0 HD23 LEU A 1 3.297 13.197 5.214 1.00 0.00 H new ATOM 22 N LYS A 2 6.413 11.881 3.370 1.00 0.00 N ATOM 23 CA LYS A 2 7.462 10.958 3.098 1.00 0.00 C ATOM 24 C LYS A 2 7.012 9.551 3.492 1.00 0.00 C ATOM 25 O LYS A 2 6.855 9.236 4.674 1.00 0.00 O ATOM 26 CB LYS A 2 8.787 11.383 3.760 1.00 0.00 C ATOM 27 CG LYS A 2 8.681 11.703 5.247 1.00 0.00 C ATOM 28 CD LYS A 2 10.039 11.977 5.883 1.00 0.00 C ATOM 29 CE LYS A 2 10.737 13.199 5.301 1.00 0.00 C ATOM 30 NZ LYS A 2 10.031 14.460 5.598 1.00 0.00 N ATOM 0 H LYS A 2 6.241 12.044 4.362 1.00 0.00 H new ATOM 0 HA LYS A 2 7.671 10.953 2.028 1.00 0.00 H new ATOM 0 HB2 LYS A 2 9.517 10.585 3.625 1.00 0.00 H new ATOM 0 HB3 LYS A 2 9.173 12.260 3.240 1.00 0.00 H new ATOM 0 HG2 LYS A 2 8.037 12.572 5.383 1.00 0.00 H new ATOM 0 HG3 LYS A 2 8.204 10.869 5.762 1.00 0.00 H new ATOM 0 HD2 LYS A 2 9.909 12.117 6.956 1.00 0.00 H new ATOM 0 HD3 LYS A 2 10.678 11.104 5.751 1.00 0.00 H new ATOM 0 HE2 LYS A 2 11.751 13.255 5.697 1.00 0.00 H new ATOM 0 HE3 LYS A 2 10.822 13.082 4.221 1.00 0.00 H new ATOM 0 HZ1 LYS A 2 10.577 15.261 5.221 1.00 0.00 H new ATOM 0 HZ2 LYS A 2 9.090 14.444 5.155 1.00 0.00 H new ATOM 0 HZ3 LYS A 2 9.927 14.565 6.627 1.00 0.00 H new ATOM 44 N CYS A 3 6.776 8.727 2.512 1.00 0.00 N ATOM 45 CA CYS A 3 6.221 7.410 2.741 1.00 0.00 C ATOM 46 C CYS A 3 6.979 6.351 1.950 1.00 0.00 C ATOM 47 O CYS A 3 7.757 6.675 1.029 1.00 0.00 O ATOM 48 CB CYS A 3 4.723 7.401 2.412 1.00 0.00 C ATOM 49 SG CYS A 3 3.747 8.591 3.397 1.00 0.00 S ATOM 0 H CYS A 3 6.960 8.941 1.532 1.00 0.00 H new ATOM 0 HA CYS A 3 6.334 7.163 3.796 1.00 0.00 H new ATOM 0 HB2 CYS A 3 4.591 7.625 1.353 1.00 0.00 H new ATOM 0 HB3 CYS A 3 4.330 6.398 2.577 1.00 0.00 H new ATOM 54 N PHE A 4 6.776 5.094 2.302 1.00 0.00 N ATOM 55 CA PHE A 4 7.504 4.006 1.681 1.00 0.00 C ATOM 56 C PHE A 4 6.833 3.592 0.385 1.00 0.00 C ATOM 57 O PHE A 4 6.029 2.675 0.372 1.00 0.00 O ATOM 58 CB PHE A 4 7.584 2.775 2.602 1.00 0.00 C ATOM 59 CG PHE A 4 8.218 2.999 3.940 1.00 0.00 C ATOM 60 CD1 PHE A 4 9.588 3.030 4.069 1.00 0.00 C ATOM 61 CD2 PHE A 4 7.438 3.156 5.072 1.00 0.00 C ATOM 62 CE1 PHE A 4 10.177 3.216 5.299 1.00 0.00 C ATOM 63 CE2 PHE A 4 8.020 3.341 6.305 1.00 0.00 C ATOM 64 CZ PHE A 4 9.394 3.370 6.418 1.00 0.00 C ATOM 0 H PHE A 4 6.110 4.802 3.018 1.00 0.00 H new ATOM 0 HA PHE A 4 8.513 4.369 1.486 1.00 0.00 H new ATOM 0 HB2 PHE A 4 6.574 2.397 2.759 1.00 0.00 H new ATOM 0 HB3 PHE A 4 8.140 1.994 2.084 1.00 0.00 H new ATOM 0 HD1 PHE A 4 10.209 2.907 3.194 1.00 0.00 H new ATOM 0 HD2 PHE A 4 6.362 3.133 4.987 1.00 0.00 H new ATOM 0 HE1 PHE A 4 11.253 3.241 5.385 1.00 0.00 H new ATOM 0 HE2 PHE A 4 7.402 3.463 7.182 1.00 0.00 H new ATOM 0 HZ PHE A 4 9.854 3.514 7.384 1.00 0.00 H new ATOM 74 N GLN A 5 7.088 4.307 -0.681 1.00 0.00 N ATOM 75 CA GLN A 5 6.502 3.936 -1.975 1.00 0.00 C ATOM 76 C GLN A 5 7.283 2.795 -2.612 1.00 0.00 C ATOM 77 O GLN A 5 6.723 1.857 -3.148 1.00 0.00 O ATOM 78 CB GLN A 5 6.437 5.142 -2.926 1.00 0.00 C ATOM 79 CG GLN A 5 5.935 4.810 -4.336 1.00 0.00 C ATOM 80 CD GLN A 5 5.774 6.023 -5.234 1.00 0.00 C ATOM 81 OE1 GLN A 5 4.905 6.051 -6.100 1.00 0.00 O ATOM 82 NE2 GLN A 5 6.600 7.018 -5.063 1.00 0.00 N ATOM 0 H GLN A 5 7.683 5.135 -0.696 1.00 0.00 H new ATOM 0 HA GLN A 5 5.482 3.599 -1.792 1.00 0.00 H new ATOM 0 HB2 GLN A 5 5.785 5.898 -2.490 1.00 0.00 H new ATOM 0 HB3 GLN A 5 7.431 5.584 -3.002 1.00 0.00 H new ATOM 0 HG2 GLN A 5 6.631 4.114 -4.804 1.00 0.00 H new ATOM 0 HG3 GLN A 5 4.976 4.298 -4.258 1.00 0.00 H new ATOM 0 HE21 GLN A 5 7.313 6.969 -4.336 1.00 0.00 H new ATOM 0 HE22 GLN A 5 6.532 7.845 -5.657 1.00 0.00 H new ATOM 91 N HIS A 6 8.573 2.871 -2.521 1.00 0.00 N ATOM 92 CA HIS A 6 9.435 1.871 -3.136 1.00 0.00 C ATOM 93 C HIS A 6 10.033 0.987 -2.073 1.00 0.00 C ATOM 94 O HIS A 6 11.082 0.361 -2.263 1.00 0.00 O ATOM 95 CB HIS A 6 10.514 2.553 -3.988 1.00 0.00 C ATOM 96 CG HIS A 6 9.930 3.390 -5.087 1.00 0.00 C ATOM 97 ND1 HIS A 6 9.431 2.874 -6.258 1.00 0.00 N ATOM 98 CD2 HIS A 6 9.707 4.723 -5.144 1.00 0.00 C ATOM 99 CE1 HIS A 6 8.922 3.876 -6.972 1.00 0.00 C ATOM 100 NE2 HIS A 6 9.067 5.029 -6.338 1.00 0.00 N ATOM 0 H HIS A 6 9.069 3.613 -2.028 1.00 0.00 H new ATOM 0 HA HIS A 6 8.845 1.240 -3.801 1.00 0.00 H new ATOM 0 HB2 HIS A 6 11.136 3.180 -3.349 1.00 0.00 H new ATOM 0 HB3 HIS A 6 11.166 1.794 -4.420 1.00 0.00 H new ATOM 0 HD2 HIS A 6 9.983 5.436 -4.382 1.00 0.00 H new ATOM 0 HE1 HIS A 6 8.454 3.763 -7.939 1.00 0.00 H new ATOM 0 HE2 HIS A 6 8.770 5.950 -6.660 1.00 0.00 H new ATOM 108 N GLY A 7 9.384 0.990 -0.925 1.00 0.00 N ATOM 109 CA GLY A 7 9.852 0.254 0.230 1.00 0.00 C ATOM 110 C GLY A 7 10.753 1.118 1.059 1.00 0.00 C ATOM 111 O GLY A 7 10.924 0.912 2.247 1.00 0.00 O ATOM 0 H GLY A 7 8.517 1.504 -0.768 1.00 0.00 H new ATOM 0 HA2 GLY A 7 9.003 -0.079 0.828 1.00 0.00 H new ATOM 0 HA3 GLY A 7 10.386 -0.640 -0.091 1.00 0.00 H new ATOM 115 N LYS A 8 11.338 2.081 0.401 1.00 0.00 N ATOM 116 CA LYS A 8 12.176 3.065 1.006 1.00 0.00 C ATOM 117 C LYS A 8 11.394 4.366 1.078 1.00 0.00 C ATOM 118 O LYS A 8 10.414 4.549 0.324 1.00 0.00 O ATOM 119 CB LYS A 8 13.453 3.246 0.183 1.00 0.00 C ATOM 120 CG LYS A 8 14.286 1.969 0.054 1.00 0.00 C ATOM 121 CD LYS A 8 15.553 2.178 -0.776 1.00 0.00 C ATOM 122 CE LYS A 8 16.489 3.217 -0.161 1.00 0.00 C ATOM 123 NZ LYS A 8 16.925 2.859 1.215 1.00 0.00 N ATOM 0 H LYS A 8 11.237 2.201 -0.607 1.00 0.00 H new ATOM 0 HA LYS A 8 12.469 2.753 2.008 1.00 0.00 H new ATOM 0 HB2 LYS A 8 13.186 3.598 -0.814 1.00 0.00 H new ATOM 0 HB3 LYS A 8 14.064 4.023 0.642 1.00 0.00 H new ATOM 0 HG2 LYS A 8 14.561 1.616 1.048 1.00 0.00 H new ATOM 0 HG3 LYS A 8 13.680 1.188 -0.405 1.00 0.00 H new ATOM 0 HD2 LYS A 8 16.081 1.229 -0.872 1.00 0.00 H new ATOM 0 HD3 LYS A 8 15.277 2.493 -1.782 1.00 0.00 H new ATOM 0 HE2 LYS A 8 17.367 3.330 -0.797 1.00 0.00 H new ATOM 0 HE3 LYS A 8 15.986 4.184 -0.138 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 17.648 3.534 1.537 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 16.108 2.893 1.858 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 17.324 1.899 1.214 1.00 0.00 H new ATOM 137 N VAL A 9 11.806 5.243 1.956 1.00 0.00 N ATOM 138 CA VAL A 9 11.136 6.509 2.173 1.00 0.00 C ATOM 139 C VAL A 9 11.392 7.440 1.011 1.00 0.00 C ATOM 140 O VAL A 9 12.546 7.730 0.671 1.00 0.00 O ATOM 141 CB VAL A 9 11.622 7.195 3.476 1.00 0.00 C ATOM 142 CG1 VAL A 9 10.882 8.495 3.725 1.00 0.00 C ATOM 143 CG2 VAL A 9 11.464 6.274 4.654 1.00 0.00 C ATOM 0 H VAL A 9 12.624 5.102 2.549 1.00 0.00 H new ATOM 0 HA VAL A 9 10.070 6.301 2.262 1.00 0.00 H new ATOM 0 HB VAL A 9 12.680 7.426 3.351 1.00 0.00 H new ATOM 0 HG11 VAL A 9 11.246 8.950 4.646 1.00 0.00 H new ATOM 0 HG12 VAL A 9 11.052 9.176 2.891 1.00 0.00 H new ATOM 0 HG13 VAL A 9 9.815 8.294 3.817 1.00 0.00 H new ATOM 0 HG21 VAL A 9 11.811 6.776 5.557 1.00 0.00 H new ATOM 0 HG22 VAL A 9 10.414 6.006 4.768 1.00 0.00 H new ATOM 0 HG23 VAL A 9 12.053 5.371 4.492 1.00 0.00 H new ATOM 153 N VAL A 10 10.343 7.862 0.381 1.00 0.00 N ATOM 154 CA VAL A 10 10.430 8.808 -0.687 1.00 0.00 C ATOM 155 C VAL A 10 9.431 9.914 -0.439 1.00 0.00 C ATOM 156 O VAL A 10 8.417 9.704 0.244 1.00 0.00 O ATOM 157 CB VAL A 10 10.210 8.177 -2.097 1.00 0.00 C ATOM 158 CG1 VAL A 10 11.273 7.129 -2.404 1.00 0.00 C ATOM 159 CG2 VAL A 10 8.824 7.577 -2.224 1.00 0.00 C ATOM 0 H VAL A 10 9.393 7.558 0.594 1.00 0.00 H new ATOM 0 HA VAL A 10 11.446 9.202 -0.696 1.00 0.00 H new ATOM 0 HB VAL A 10 10.300 8.980 -2.828 1.00 0.00 H new ATOM 0 HG11 VAL A 10 11.093 6.707 -3.393 1.00 0.00 H new ATOM 0 HG12 VAL A 10 12.259 7.593 -2.381 1.00 0.00 H new ATOM 0 HG13 VAL A 10 11.228 6.336 -1.658 1.00 0.00 H new ATOM 0 HG21 VAL A 10 8.704 7.146 -3.218 1.00 0.00 H new ATOM 0 HG22 VAL A 10 8.695 6.798 -1.473 1.00 0.00 H new ATOM 0 HG23 VAL A 10 8.076 8.355 -2.073 1.00 0.00 H new ATOM 169 N THR A 11 9.725 11.075 -0.925 1.00 0.00 N ATOM 170 CA THR A 11 8.848 12.192 -0.767 1.00 0.00 C ATOM 171 C THR A 11 7.766 12.153 -1.852 1.00 0.00 C ATOM 172 O THR A 11 8.069 12.235 -3.051 1.00 0.00 O ATOM 173 CB THR A 11 9.647 13.510 -0.859 1.00 0.00 C ATOM 174 OG1 THR A 11 10.681 13.504 0.146 1.00 0.00 O ATOM 175 CG2 THR A 11 8.745 14.726 -0.651 1.00 0.00 C ATOM 0 H THR A 11 10.580 11.278 -1.443 1.00 0.00 H new ATOM 0 HA THR A 11 8.373 12.140 0.213 1.00 0.00 H new ATOM 0 HB THR A 11 10.083 13.579 -1.856 1.00 0.00 H new ATOM 0 HG1 THR A 11 11.194 14.337 0.093 1.00 0.00 H new ATOM 0 HG21 THR A 11 9.340 15.637 -0.722 1.00 0.00 H new ATOM 0 HG22 THR A 11 7.969 14.739 -1.416 1.00 0.00 H new ATOM 0 HG23 THR A 11 8.282 14.671 0.334 1.00 0.00 H new ATOM 183 N CYS A 12 6.540 11.996 -1.439 1.00 0.00 N ATOM 184 CA CYS A 12 5.414 12.006 -2.337 1.00 0.00 C ATOM 185 C CYS A 12 5.191 13.464 -2.757 1.00 0.00 C ATOM 186 O CYS A 12 5.604 14.385 -2.031 1.00 0.00 O ATOM 187 CB CYS A 12 4.178 11.457 -1.611 1.00 0.00 C ATOM 188 SG CYS A 12 4.440 9.848 -0.751 1.00 0.00 S ATOM 0 H CYS A 12 6.289 11.856 -0.460 1.00 0.00 H new ATOM 0 HA CYS A 12 5.594 11.382 -3.213 1.00 0.00 H new ATOM 0 HB2 CYS A 12 3.846 12.194 -0.880 1.00 0.00 H new ATOM 0 HB3 CYS A 12 3.371 11.339 -2.334 1.00 0.00 H new ATOM 193 N HIS A 13 4.598 13.700 -3.904 1.00 0.00 N ATOM 194 CA HIS A 13 4.430 15.068 -4.378 1.00 0.00 C ATOM 195 C HIS A 13 3.271 15.735 -3.635 1.00 0.00 C ATOM 196 O HIS A 13 2.514 15.062 -2.938 1.00 0.00 O ATOM 197 CB HIS A 13 4.207 15.101 -5.900 1.00 0.00 C ATOM 198 CG HIS A 13 4.526 16.430 -6.537 1.00 0.00 C ATOM 199 ND1 HIS A 13 3.613 17.226 -7.206 1.00 0.00 N ATOM 200 CD2 HIS A 13 5.712 17.089 -6.610 1.00 0.00 C ATOM 201 CE1 HIS A 13 4.257 18.308 -7.653 1.00 0.00 C ATOM 202 NE2 HIS A 13 5.537 18.277 -7.315 1.00 0.00 N ATOM 0 H HIS A 13 4.226 12.980 -4.523 1.00 0.00 H new ATOM 0 HA HIS A 13 5.343 15.626 -4.171 1.00 0.00 H new ATOM 0 HB2 HIS A 13 4.822 14.330 -6.364 1.00 0.00 H new ATOM 0 HB3 HIS A 13 3.168 14.849 -6.110 1.00 0.00 H new ATOM 0 HD1 HIS A 13 2.622 17.022 -7.335 1.00 0.00 H new ATOM 0 HD2 HIS A 13 6.645 16.745 -6.187 1.00 0.00 H new ATOM 0 HE1 HIS A 13 3.794 19.104 -8.217 1.00 0.00 H new ATOM 210 N ARG A 14 3.119 17.040 -3.814 1.00 0.00 N ATOM 211 CA ARG A 14 2.097 17.837 -3.112 1.00 0.00 C ATOM 212 C ARG A 14 0.693 17.375 -3.479 1.00 0.00 C ATOM 213 O ARG A 14 -0.254 17.538 -2.703 1.00 0.00 O ATOM 214 CB ARG A 14 2.231 19.306 -3.477 1.00 0.00 C ATOM 215 CG ARG A 14 3.612 19.888 -3.270 1.00 0.00 C ATOM 216 CD ARG A 14 3.652 21.340 -3.705 1.00 0.00 C ATOM 217 NE ARG A 14 3.202 21.509 -5.095 1.00 0.00 N ATOM 218 CZ ARG A 14 3.355 22.612 -5.833 1.00 0.00 C ATOM 219 NH1 ARG A 14 4.029 23.651 -5.363 1.00 0.00 N ATOM 220 NH2 ARG A 14 2.844 22.649 -7.056 1.00 0.00 N ATOM 0 H ARG A 14 3.699 17.587 -4.451 1.00 0.00 H new ATOM 0 HA ARG A 14 2.254 17.700 -2.042 1.00 0.00 H new ATOM 0 HB2 ARG A 14 1.952 19.433 -4.523 1.00 0.00 H new ATOM 0 HB3 ARG A 14 1.518 19.880 -2.885 1.00 0.00 H new ATOM 0 HG2 ARG A 14 3.891 19.810 -2.219 1.00 0.00 H new ATOM 0 HG3 ARG A 14 4.343 19.313 -3.838 1.00 0.00 H new ATOM 0 HD2 ARG A 14 3.021 21.934 -3.044 1.00 0.00 H new ATOM 0 HD3 ARG A 14 4.668 21.721 -3.603 1.00 0.00 H new ATOM 0 HE ARG A 14 2.733 20.716 -5.533 1.00 0.00 H new ATOM 0 HH11 ARG A 14 4.437 23.614 -4.429 1.00 0.00 H new ATOM 0 HH12 ARG A 14 4.140 24.488 -5.935 1.00 0.00 H new ATOM 0 HH21 ARG A 14 2.341 21.841 -7.423 1.00 0.00 H new ATOM 0 HH22 ARG A 14 2.954 23.485 -7.630 1.00 0.00 H new ATOM 234 N ASP A 15 0.576 16.783 -4.653 1.00 0.00 N ATOM 235 CA ASP A 15 -0.697 16.279 -5.156 1.00 0.00 C ATOM 236 C ASP A 15 -1.123 15.091 -4.341 1.00 0.00 C ATOM 237 O ASP A 15 -2.313 14.843 -4.138 1.00 0.00 O ATOM 238 CB ASP A 15 -0.564 15.845 -6.620 1.00 0.00 C ATOM 239 CG ASP A 15 -0.198 16.969 -7.548 1.00 0.00 C ATOM 240 OD1 ASP A 15 0.977 17.380 -7.561 1.00 0.00 O ATOM 241 OD2 ASP A 15 -1.079 17.446 -8.303 1.00 0.00 O ATOM 0 H ASP A 15 1.360 16.636 -5.289 1.00 0.00 H new ATOM 0 HA ASP A 15 -1.437 17.076 -5.082 1.00 0.00 H new ATOM 0 HB2 ASP A 15 0.193 15.064 -6.692 1.00 0.00 H new ATOM 0 HB3 ASP A 15 -1.506 15.406 -6.948 1.00 0.00 H new ATOM 246 N MET A 16 -0.146 14.376 -3.855 1.00 0.00 N ATOM 247 CA MET A 16 -0.356 13.188 -3.094 1.00 0.00 C ATOM 248 C MET A 16 -0.635 13.523 -1.660 1.00 0.00 C ATOM 249 O MET A 16 0.251 13.934 -0.915 1.00 0.00 O ATOM 250 CB MET A 16 0.822 12.223 -3.228 1.00 0.00 C ATOM 251 CG MET A 16 0.918 11.569 -4.581 1.00 0.00 C ATOM 252 SD MET A 16 1.269 12.693 -5.931 1.00 0.00 S ATOM 253 CE MET A 16 1.076 11.546 -7.271 1.00 0.00 C ATOM 0 H MET A 16 0.838 14.613 -3.983 1.00 0.00 H new ATOM 0 HA MET A 16 -1.232 12.679 -3.496 1.00 0.00 H new ATOM 0 HB2 MET A 16 1.747 12.764 -3.029 1.00 0.00 H new ATOM 0 HB3 MET A 16 0.735 11.449 -2.466 1.00 0.00 H new ATOM 0 HG2 MET A 16 1.698 10.808 -4.547 1.00 0.00 H new ATOM 0 HG3 MET A 16 -0.020 11.055 -4.789 1.00 0.00 H new ATOM 0 HE1 MET A 16 1.256 12.058 -8.217 1.00 0.00 H new ATOM 0 HE2 MET A 16 1.791 10.731 -7.158 1.00 0.00 H new ATOM 0 HE3 MET A 16 0.063 11.144 -7.263 1.00 0.00 H new ATOM 263 N LYS A 17 -1.879 13.393 -1.298 1.00 0.00 N ATOM 264 CA LYS A 17 -2.344 13.711 0.035 1.00 0.00 C ATOM 265 C LYS A 17 -2.365 12.462 0.882 1.00 0.00 C ATOM 266 O LYS A 17 -2.464 12.530 2.111 1.00 0.00 O ATOM 267 CB LYS A 17 -3.761 14.271 -0.044 1.00 0.00 C ATOM 268 CG LYS A 17 -3.903 15.488 -0.931 1.00 0.00 C ATOM 269 CD LYS A 17 -5.355 15.889 -1.066 1.00 0.00 C ATOM 270 CE LYS A 17 -5.520 17.090 -1.977 1.00 0.00 C ATOM 271 NZ LYS A 17 -6.938 17.418 -2.213 1.00 0.00 N ATOM 0 H LYS A 17 -2.613 13.060 -1.923 1.00 0.00 H new ATOM 0 HA LYS A 17 -1.673 14.446 0.480 1.00 0.00 H new ATOM 0 HB2 LYS A 17 -4.427 13.490 -0.410 1.00 0.00 H new ATOM 0 HB3 LYS A 17 -4.094 14.529 0.962 1.00 0.00 H new ATOM 0 HG2 LYS A 17 -3.330 16.316 -0.514 1.00 0.00 H new ATOM 0 HG3 LYS A 17 -3.487 15.276 -1.916 1.00 0.00 H new ATOM 0 HD2 LYS A 17 -5.929 15.051 -1.460 1.00 0.00 H new ATOM 0 HD3 LYS A 17 -5.762 16.120 -0.082 1.00 0.00 H new ATOM 0 HE2 LYS A 17 -5.018 17.951 -1.535 1.00 0.00 H new ATOM 0 HE3 LYS A 17 -5.031 16.891 -2.931 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 -7.003 18.245 -2.841 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 -7.412 16.607 -2.658 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 -7.400 17.634 -1.307 1.00 0.00 H new ATOM 285 N PHE A 18 -2.275 11.327 0.229 1.00 0.00 N ATOM 286 CA PHE A 18 -2.379 10.067 0.903 1.00 0.00 C ATOM 287 C PHE A 18 -1.251 9.160 0.493 1.00 0.00 C ATOM 288 O PHE A 18 -0.796 9.186 -0.653 1.00 0.00 O ATOM 289 CB PHE A 18 -3.705 9.361 0.543 1.00 0.00 C ATOM 290 CG PHE A 18 -4.965 10.118 0.879 1.00 0.00 C ATOM 291 CD1 PHE A 18 -5.580 9.958 2.109 1.00 0.00 C ATOM 292 CD2 PHE A 18 -5.544 10.973 -0.047 1.00 0.00 C ATOM 293 CE1 PHE A 18 -6.746 10.635 2.407 1.00 0.00 C ATOM 294 CE2 PHE A 18 -6.706 11.655 0.247 1.00 0.00 C ATOM 295 CZ PHE A 18 -7.309 11.486 1.474 1.00 0.00 C ATOM 0 H PHE A 18 -2.129 11.257 -0.778 1.00 0.00 H new ATOM 0 HA PHE A 18 -2.340 10.265 1.974 1.00 0.00 H new ATOM 0 HB2 PHE A 18 -3.704 9.151 -0.527 1.00 0.00 H new ATOM 0 HB3 PHE A 18 -3.734 8.400 1.056 1.00 0.00 H new ATOM 0 HD1 PHE A 18 -5.143 9.297 2.843 1.00 0.00 H new ATOM 0 HD2 PHE A 18 -5.078 11.107 -1.012 1.00 0.00 H new ATOM 0 HE1 PHE A 18 -7.218 10.500 3.369 1.00 0.00 H new ATOM 0 HE2 PHE A 18 -7.142 12.320 -0.483 1.00 0.00 H new ATOM 0 HZ PHE A 18 -8.220 12.017 1.707 1.00 0.00 H new ATOM 305 N CYS A 19 -0.812 8.387 1.403 1.00 0.00 N ATOM 306 CA CYS A 19 0.121 7.346 1.152 1.00 0.00 C ATOM 307 C CYS A 19 -0.664 6.075 1.322 1.00 0.00 C ATOM 308 O CYS A 19 -1.440 5.959 2.276 1.00 0.00 O ATOM 309 CB CYS A 19 1.260 7.394 2.163 1.00 0.00 C ATOM 310 SG CYS A 19 2.149 8.983 2.218 1.00 0.00 S ATOM 0 H CYS A 19 -1.096 8.456 2.380 1.00 0.00 H new ATOM 0 HA CYS A 19 0.569 7.430 0.162 1.00 0.00 H new ATOM 0 HB2 CYS A 19 0.859 7.181 3.154 1.00 0.00 H new ATOM 0 HB3 CYS A 19 1.971 6.601 1.929 1.00 0.00 H new ATOM 315 N TYR A 20 -0.545 5.157 0.418 1.00 0.00 N ATOM 316 CA TYR A 20 -1.321 3.974 0.541 1.00 0.00 C ATOM 317 C TYR A 20 -0.476 2.749 0.736 1.00 0.00 C ATOM 318 O TYR A 20 0.662 2.660 0.245 1.00 0.00 O ATOM 319 CB TYR A 20 -2.362 3.796 -0.592 1.00 0.00 C ATOM 320 CG TYR A 20 -1.822 3.579 -1.992 1.00 0.00 C ATOM 321 CD1 TYR A 20 -1.563 2.305 -2.460 1.00 0.00 C ATOM 322 CD2 TYR A 20 -1.617 4.639 -2.853 1.00 0.00 C ATOM 323 CE1 TYR A 20 -1.107 2.091 -3.736 1.00 0.00 C ATOM 324 CE2 TYR A 20 -1.168 4.433 -4.145 1.00 0.00 C ATOM 325 CZ TYR A 20 -0.914 3.151 -4.574 1.00 0.00 C ATOM 326 OH TYR A 20 -0.483 2.925 -5.851 1.00 0.00 O ATOM 0 H TYR A 20 0.069 5.203 -0.395 1.00 0.00 H new ATOM 0 HA TYR A 20 -1.901 4.104 1.454 1.00 0.00 H new ATOM 0 HB2 TYR A 20 -2.998 2.948 -0.338 1.00 0.00 H new ATOM 0 HB3 TYR A 20 -3.001 4.679 -0.608 1.00 0.00 H new ATOM 0 HD1 TYR A 20 -1.723 1.460 -1.807 1.00 0.00 H new ATOM 0 HD2 TYR A 20 -1.810 5.645 -2.512 1.00 0.00 H new ATOM 0 HE1 TYR A 20 -0.901 1.087 -4.076 1.00 0.00 H new ATOM 0 HE2 TYR A 20 -1.018 5.270 -4.810 1.00 0.00 H new ATOM 0 HH TYR A 20 -0.395 3.780 -6.323 1.00 0.00 H new ATOM 336 N HIS A 21 -1.016 1.850 1.491 1.00 0.00 N ATOM 337 CA HIS A 21 -0.426 0.587 1.773 1.00 0.00 C ATOM 338 C HIS A 21 -1.423 -0.478 1.393 1.00 0.00 C ATOM 339 O HIS A 21 -2.436 -0.675 2.077 1.00 0.00 O ATOM 340 CB HIS A 21 -0.066 0.493 3.278 1.00 0.00 C ATOM 341 CG HIS A 21 0.563 -0.804 3.748 1.00 0.00 C ATOM 342 ND1 HIS A 21 0.597 -1.185 5.067 1.00 0.00 N ATOM 343 CD2 HIS A 21 1.201 -1.793 3.063 1.00 0.00 C ATOM 344 CE1 HIS A 21 1.228 -2.350 5.155 1.00 0.00 C ATOM 345 NE2 HIS A 21 1.620 -2.773 3.963 1.00 0.00 N ATOM 0 H HIS A 21 -1.919 1.983 1.947 1.00 0.00 H new ATOM 0 HA HIS A 21 0.495 0.455 1.205 1.00 0.00 H new ATOM 0 HB2 HIS A 21 0.617 1.308 3.516 1.00 0.00 H new ATOM 0 HB3 HIS A 21 -0.975 0.660 3.856 1.00 0.00 H new ATOM 0 HD2 HIS A 21 1.357 -1.815 1.995 1.00 0.00 H new ATOM 0 HE1 HIS A 21 1.399 -2.883 6.079 1.00 0.00 H new ATOM 0 HE2 HIS A 21 2.123 -3.634 3.748 1.00 0.00 H new ATOM 353 N ASN A 22 -1.203 -1.083 0.274 1.00 0.00 N ATOM 354 CA ASN A 22 -2.019 -2.185 -0.132 1.00 0.00 C ATOM 355 C ASN A 22 -1.407 -3.429 0.434 1.00 0.00 C ATOM 356 O ASN A 22 -0.250 -3.744 0.137 1.00 0.00 O ATOM 357 CB ASN A 22 -2.096 -2.296 -1.647 1.00 0.00 C ATOM 358 CG ASN A 22 -3.006 -3.419 -2.129 1.00 0.00 C ATOM 359 OD1 ASN A 22 -2.756 -4.036 -3.156 1.00 0.00 O ATOM 360 ND2 ASN A 22 -4.073 -3.670 -1.424 1.00 0.00 N ATOM 0 H ASN A 22 -0.462 -0.834 -0.381 1.00 0.00 H new ATOM 0 HA ASN A 22 -3.035 -2.039 0.234 1.00 0.00 H new ATOM 0 HB2 ASN A 22 -2.452 -1.350 -2.055 1.00 0.00 H new ATOM 0 HB3 ASN A 22 -1.093 -2.456 -2.043 1.00 0.00 H new ATOM 0 HD21 ASN A 22 -4.724 -4.396 -1.724 1.00 0.00 H new ATOM 0 HD22 ASN A 22 -4.257 -3.141 -0.572 1.00 0.00 H new ATOM 367 N THR A 23 -2.146 -4.097 1.263 1.00 0.00 N ATOM 368 CA THR A 23 -1.685 -5.290 1.906 1.00 0.00 C ATOM 369 C THR A 23 -1.855 -6.496 0.988 1.00 0.00 C ATOM 370 O THR A 23 -1.167 -7.531 1.137 1.00 0.00 O ATOM 371 CB THR A 23 -2.485 -5.493 3.201 1.00 0.00 C ATOM 372 OG1 THR A 23 -3.890 -5.375 2.905 1.00 0.00 O ATOM 373 CG2 THR A 23 -2.118 -4.439 4.225 1.00 0.00 C ATOM 0 H THR A 23 -3.097 -3.828 1.516 1.00 0.00 H new ATOM 0 HA THR A 23 -0.624 -5.190 2.137 1.00 0.00 H new ATOM 0 HB THR A 23 -2.255 -6.479 3.605 1.00 0.00 H new ATOM 0 HG1 THR A 23 -4.409 -5.505 3.726 1.00 0.00 H new ATOM 0 HG21 THR A 23 -2.695 -4.600 5.135 1.00 0.00 H new ATOM 0 HG22 THR A 23 -1.054 -4.508 4.453 1.00 0.00 H new ATOM 0 HG23 THR A 23 -2.340 -3.450 3.825 1.00 0.00 H new ATOM 381 N GLY A 24 -2.758 -6.355 0.032 1.00 0.00 N ATOM 382 CA GLY A 24 -3.076 -7.430 -0.854 1.00 0.00 C ATOM 383 C GLY A 24 -3.738 -8.529 -0.075 1.00 0.00 C ATOM 384 O GLY A 24 -4.453 -8.263 0.888 1.00 0.00 O ATOM 0 H GLY A 24 -3.279 -5.495 -0.140 1.00 0.00 H new ATOM 0 HA2 GLY A 24 -3.737 -7.081 -1.647 1.00 0.00 H new ATOM 0 HA3 GLY A 24 -2.171 -7.802 -1.334 1.00 0.00 H new ATOM 388 N MET A 25 -3.520 -9.732 -0.452 1.00 0.00 N ATOM 389 CA MET A 25 -4.025 -10.838 0.308 1.00 0.00 C ATOM 390 C MET A 25 -2.844 -11.618 0.811 1.00 0.00 C ATOM 391 O MET A 25 -1.755 -11.485 0.248 1.00 0.00 O ATOM 392 CB MET A 25 -4.951 -11.706 -0.547 1.00 0.00 C ATOM 393 CG MET A 25 -6.174 -10.962 -1.032 1.00 0.00 C ATOM 394 SD MET A 25 -7.188 -10.339 0.330 1.00 0.00 S ATOM 395 CE MET A 25 -8.398 -9.392 -0.584 1.00 0.00 C ATOM 0 H MET A 25 -2.993 -9.989 -1.286 1.00 0.00 H new ATOM 0 HA MET A 25 -4.621 -10.486 1.150 1.00 0.00 H new ATOM 0 HB2 MET A 25 -4.396 -12.082 -1.407 1.00 0.00 H new ATOM 0 HB3 MET A 25 -5.266 -12.573 0.033 1.00 0.00 H new ATOM 0 HG2 MET A 25 -5.863 -10.128 -1.661 1.00 0.00 H new ATOM 0 HG3 MET A 25 -6.775 -11.624 -1.655 1.00 0.00 H new ATOM 0 HE1 MET A 25 -9.105 -8.938 0.111 1.00 0.00 H new ATOM 0 HE2 MET A 25 -7.894 -8.610 -1.153 1.00 0.00 H new ATOM 0 HE3 MET A 25 -8.934 -10.050 -1.268 1.00 0.00 H new ATOM 405 N PRO A 26 -2.975 -12.358 1.912 1.00 0.00 N ATOM 406 CA PRO A 26 -1.887 -13.181 2.407 1.00 0.00 C ATOM 407 C PRO A 26 -1.524 -14.266 1.400 1.00 0.00 C ATOM 408 O PRO A 26 -2.330 -15.168 1.099 1.00 0.00 O ATOM 409 CB PRO A 26 -2.429 -13.790 3.707 1.00 0.00 C ATOM 410 CG PRO A 26 -3.911 -13.652 3.617 1.00 0.00 C ATOM 411 CD PRO A 26 -4.166 -12.431 2.781 1.00 0.00 C ATOM 0 HA PRO A 26 -0.974 -12.609 2.570 1.00 0.00 H new ATOM 0 HB2 PRO A 26 -2.136 -14.836 3.804 1.00 0.00 H new ATOM 0 HB3 PRO A 26 -2.037 -13.267 4.580 1.00 0.00 H new ATOM 0 HG2 PRO A 26 -4.358 -14.536 3.162 1.00 0.00 H new ATOM 0 HG3 PRO A 26 -4.353 -13.545 4.608 1.00 0.00 H new ATOM 0 HD2 PRO A 26 -5.083 -12.526 2.199 1.00 0.00 H new ATOM 0 HD3 PRO A 26 -4.270 -11.537 3.396 1.00 0.00 H new ATOM 419 N PHE A 27 -0.358 -14.144 0.835 1.00 0.00 N ATOM 420 CA PHE A 27 0.114 -15.093 -0.116 1.00 0.00 C ATOM 421 C PHE A 27 1.342 -15.784 0.431 1.00 0.00 C ATOM 422 O PHE A 27 2.197 -15.144 1.084 1.00 0.00 O ATOM 423 CB PHE A 27 0.411 -14.433 -1.464 1.00 0.00 C ATOM 424 CG PHE A 27 -0.768 -13.752 -2.117 1.00 0.00 C ATOM 425 CD1 PHE A 27 -1.951 -14.435 -2.343 1.00 0.00 C ATOM 426 CD2 PHE A 27 -0.680 -12.434 -2.521 1.00 0.00 C ATOM 427 CE1 PHE A 27 -3.021 -13.819 -2.955 1.00 0.00 C ATOM 428 CE2 PHE A 27 -1.749 -11.810 -3.131 1.00 0.00 C ATOM 429 CZ PHE A 27 -2.921 -12.503 -3.348 1.00 0.00 C ATOM 0 H PHE A 27 0.290 -13.380 1.025 1.00 0.00 H new ATOM 0 HA PHE A 27 -0.667 -15.834 -0.288 1.00 0.00 H new ATOM 0 HB2 PHE A 27 1.204 -13.698 -1.324 1.00 0.00 H new ATOM 0 HB3 PHE A 27 0.796 -15.192 -2.146 1.00 0.00 H new ATOM 0 HD1 PHE A 27 -2.036 -15.467 -2.035 1.00 0.00 H new ATOM 0 HD2 PHE A 27 0.236 -11.886 -2.358 1.00 0.00 H new ATOM 0 HE1 PHE A 27 -3.936 -14.367 -3.126 1.00 0.00 H new ATOM 0 HE2 PHE A 27 -1.668 -10.778 -3.439 1.00 0.00 H new ATOM 0 HZ PHE A 27 -3.758 -12.015 -3.825 1.00 0.00 H new ATOM 439 N ARG A 28 1.421 -17.074 0.187 1.00 0.00 N ATOM 440 CA ARG A 28 2.499 -17.909 0.684 1.00 0.00 C ATOM 441 C ARG A 28 3.855 -17.479 0.129 1.00 0.00 C ATOM 442 O ARG A 28 4.136 -17.645 -1.059 1.00 0.00 O ATOM 443 CB ARG A 28 2.210 -19.394 0.403 1.00 0.00 C ATOM 444 CG ARG A 28 1.895 -19.729 -1.056 1.00 0.00 C ATOM 445 CD ARG A 28 1.591 -21.201 -1.226 1.00 0.00 C ATOM 446 NE ARG A 28 2.721 -22.040 -0.811 1.00 0.00 N ATOM 447 CZ ARG A 28 2.623 -23.180 -0.124 1.00 0.00 C ATOM 448 NH1 ARG A 28 1.433 -23.649 0.235 1.00 0.00 N ATOM 449 NH2 ARG A 28 3.718 -23.847 0.201 1.00 0.00 N ATOM 0 H ARG A 28 0.732 -17.581 -0.368 1.00 0.00 H new ATOM 0 HA ARG A 28 2.551 -17.777 1.765 1.00 0.00 H new ATOM 0 HB2 ARG A 28 3.073 -19.982 0.716 1.00 0.00 H new ATOM 0 HB3 ARG A 28 1.369 -19.708 1.021 1.00 0.00 H new ATOM 0 HG2 ARG A 28 1.043 -19.138 -1.392 1.00 0.00 H new ATOM 0 HG3 ARG A 28 2.741 -19.455 -1.686 1.00 0.00 H new ATOM 0 HD2 ARG A 28 0.710 -21.461 -0.639 1.00 0.00 H new ATOM 0 HD3 ARG A 28 1.350 -21.405 -2.269 1.00 0.00 H new ATOM 0 HE ARG A 28 3.657 -21.727 -1.068 1.00 0.00 H new ATOM 0 HH11 ARG A 28 0.587 -23.137 -0.014 1.00 0.00 H new ATOM 0 HH12 ARG A 28 1.366 -24.521 0.760 1.00 0.00 H new ATOM 0 HH21 ARG A 28 4.633 -23.490 -0.073 1.00 0.00 H new ATOM 0 HH22 ARG A 28 3.647 -24.719 0.726 1.00 0.00 H new ATOM 463 N ASN A 29 4.660 -16.874 0.999 1.00 0.00 N ATOM 464 CA ASN A 29 6.004 -16.362 0.677 1.00 0.00 C ATOM 465 C ASN A 29 5.943 -15.312 -0.421 1.00 0.00 C ATOM 466 O ASN A 29 6.920 -15.085 -1.141 1.00 0.00 O ATOM 467 CB ASN A 29 6.987 -17.485 0.275 1.00 0.00 C ATOM 468 CG ASN A 29 7.315 -18.494 1.373 1.00 0.00 C ATOM 469 OD1 ASN A 29 7.618 -19.654 1.080 1.00 0.00 O ATOM 470 ND2 ASN A 29 7.281 -18.087 2.623 1.00 0.00 N ATOM 0 H ASN A 29 4.397 -16.719 1.972 1.00 0.00 H new ATOM 0 HA ASN A 29 6.382 -15.903 1.591 1.00 0.00 H new ATOM 0 HB2 ASN A 29 6.569 -18.023 -0.576 1.00 0.00 H new ATOM 0 HB3 ASN A 29 7.916 -17.027 -0.063 1.00 0.00 H new ATOM 0 HD21 ASN A 29 7.508 -18.735 3.377 1.00 0.00 H new ATOM 0 HD22 ASN A 29 7.027 -17.123 2.839 1.00 0.00 H new ATOM 477 N LEU A 30 4.807 -14.677 -0.550 1.00 0.00 N ATOM 478 CA LEU A 30 4.610 -13.650 -1.527 1.00 0.00 C ATOM 479 C LEU A 30 4.025 -12.432 -0.875 1.00 0.00 C ATOM 480 O LEU A 30 2.894 -12.450 -0.378 1.00 0.00 O ATOM 481 CB LEU A 30 3.711 -14.121 -2.675 1.00 0.00 C ATOM 482 CG LEU A 30 3.271 -13.029 -3.670 1.00 0.00 C ATOM 483 CD1 LEU A 30 4.455 -12.431 -4.410 1.00 0.00 C ATOM 484 CD2 LEU A 30 2.242 -13.562 -4.641 1.00 0.00 C ATOM 0 H LEU A 30 3.988 -14.864 0.028 1.00 0.00 H new ATOM 0 HA LEU A 30 5.582 -13.403 -1.954 1.00 0.00 H new ATOM 0 HB2 LEU A 30 4.236 -14.900 -3.228 1.00 0.00 H new ATOM 0 HB3 LEU A 30 2.819 -14.579 -2.249 1.00 0.00 H new ATOM 0 HG LEU A 30 2.810 -12.229 -3.090 1.00 0.00 H new ATOM 0 HD11 LEU A 30 4.103 -11.666 -5.102 1.00 0.00 H new ATOM 0 HD12 LEU A 30 5.144 -11.984 -3.693 1.00 0.00 H new ATOM 0 HD13 LEU A 30 4.969 -13.214 -4.967 1.00 0.00 H new ATOM 0 HD21 LEU A 30 1.949 -12.771 -5.331 1.00 0.00 H new ATOM 0 HD22 LEU A 30 2.668 -14.394 -5.202 1.00 0.00 H new ATOM 0 HD23 LEU A 30 1.366 -13.906 -4.091 1.00 0.00 H new ATOM 496 N LYS A 31 4.798 -11.398 -0.847 1.00 0.00 N ATOM 497 CA LYS A 31 4.360 -10.164 -0.300 1.00 0.00 C ATOM 498 C LYS A 31 3.906 -9.287 -1.435 1.00 0.00 C ATOM 499 O LYS A 31 4.736 -8.714 -2.146 1.00 0.00 O ATOM 500 CB LYS A 31 5.490 -9.465 0.461 1.00 0.00 C ATOM 501 CG LYS A 31 6.150 -10.314 1.532 1.00 0.00 C ATOM 502 CD LYS A 31 7.182 -9.514 2.288 1.00 0.00 C ATOM 503 CE LYS A 31 7.907 -10.361 3.314 1.00 0.00 C ATOM 504 NZ LYS A 31 8.844 -9.547 4.108 1.00 0.00 N ATOM 0 H LYS A 31 5.753 -11.388 -1.205 1.00 0.00 H new ATOM 0 HA LYS A 31 3.547 -10.349 0.402 1.00 0.00 H new ATOM 0 HB2 LYS A 31 6.250 -9.149 -0.253 1.00 0.00 H new ATOM 0 HB3 LYS A 31 5.094 -8.562 0.925 1.00 0.00 H new ATOM 0 HG2 LYS A 31 5.395 -10.688 2.223 1.00 0.00 H new ATOM 0 HG3 LYS A 31 6.621 -11.184 1.074 1.00 0.00 H new ATOM 0 HD2 LYS A 31 7.904 -9.096 1.586 1.00 0.00 H new ATOM 0 HD3 LYS A 31 6.698 -8.674 2.786 1.00 0.00 H new ATOM 0 HE2 LYS A 31 7.182 -10.836 3.976 1.00 0.00 H new ATOM 0 HE3 LYS A 31 8.451 -11.160 2.811 1.00 0.00 H new ATOM 0 HZ1 LYS A 31 9.327 -10.152 4.803 1.00 0.00 H new ATOM 0 HZ2 LYS A 31 9.548 -9.114 3.477 1.00 0.00 H new ATOM 0 HZ3 LYS A 31 8.319 -8.800 4.605 1.00 0.00 H new ATOM 518 N LEU A 32 2.620 -9.241 -1.667 1.00 0.00 N ATOM 519 CA LEU A 32 2.100 -8.385 -2.699 1.00 0.00 C ATOM 520 C LEU A 32 2.015 -6.992 -2.140 1.00 0.00 C ATOM 521 O LEU A 32 1.181 -6.703 -1.279 1.00 0.00 O ATOM 522 CB LEU A 32 0.731 -8.850 -3.195 1.00 0.00 C ATOM 523 CG LEU A 32 0.109 -7.980 -4.294 1.00 0.00 C ATOM 524 CD1 LEU A 32 0.924 -8.052 -5.579 1.00 0.00 C ATOM 525 CD2 LEU A 32 -1.329 -8.363 -4.543 1.00 0.00 C ATOM 0 H LEU A 32 1.919 -9.781 -1.160 1.00 0.00 H new ATOM 0 HA LEU A 32 2.766 -8.416 -3.561 1.00 0.00 H new ATOM 0 HB2 LEU A 32 0.824 -9.870 -3.569 1.00 0.00 H new ATOM 0 HB3 LEU A 32 0.046 -8.883 -2.348 1.00 0.00 H new ATOM 0 HG LEU A 32 0.124 -6.947 -3.947 1.00 0.00 H new ATOM 0 HD11 LEU A 32 0.459 -7.425 -6.340 1.00 0.00 H new ATOM 0 HD12 LEU A 32 1.937 -7.699 -5.387 1.00 0.00 H new ATOM 0 HD13 LEU A 32 0.959 -9.083 -5.930 1.00 0.00 H new ATOM 0 HD21 LEU A 32 -1.744 -7.729 -5.327 1.00 0.00 H new ATOM 0 HD22 LEU A 32 -1.379 -9.406 -4.855 1.00 0.00 H new ATOM 0 HD23 LEU A 32 -1.905 -8.231 -3.627 1.00 0.00 H new ATOM 537 N ILE A 33 2.902 -6.156 -2.577 1.00 0.00 N ATOM 538 CA ILE A 33 2.990 -4.838 -2.054 1.00 0.00 C ATOM 539 C ILE A 33 2.720 -3.768 -3.083 1.00 0.00 C ATOM 540 O ILE A 33 3.406 -3.660 -4.118 1.00 0.00 O ATOM 541 CB ILE A 33 4.352 -4.607 -1.326 1.00 0.00 C ATOM 542 CG1 ILE A 33 4.363 -5.332 0.021 1.00 0.00 C ATOM 543 CG2 ILE A 33 4.674 -3.131 -1.140 1.00 0.00 C ATOM 544 CD1 ILE A 33 3.280 -4.845 0.976 1.00 0.00 C ATOM 0 H ILE A 33 3.583 -6.371 -3.305 1.00 0.00 H new ATOM 0 HA ILE A 33 2.192 -4.749 -1.316 1.00 0.00 H new ATOM 0 HB ILE A 33 5.131 -5.022 -1.966 1.00 0.00 H new ATOM 0 HG12 ILE A 33 4.234 -6.401 -0.148 1.00 0.00 H new ATOM 0 HG13 ILE A 33 5.338 -5.199 0.490 1.00 0.00 H new ATOM 0 HG21 ILE A 33 5.631 -3.029 -0.629 1.00 0.00 H new ATOM 0 HG22 ILE A 33 4.729 -2.645 -2.114 1.00 0.00 H new ATOM 0 HG23 ILE A 33 3.892 -2.660 -0.544 1.00 0.00 H new ATOM 0 HD11 ILE A 33 3.344 -5.400 1.912 1.00 0.00 H new ATOM 0 HD12 ILE A 33 3.421 -3.782 1.174 1.00 0.00 H new ATOM 0 HD13 ILE A 33 2.300 -5.004 0.526 1.00 0.00 H new ATOM 556 N LEU A 34 1.686 -3.014 -2.823 1.00 0.00 N ATOM 557 CA LEU A 34 1.400 -1.833 -3.576 1.00 0.00 C ATOM 558 C LEU A 34 1.337 -0.666 -2.621 1.00 0.00 C ATOM 559 O LEU A 34 0.280 -0.289 -2.137 1.00 0.00 O ATOM 560 CB LEU A 34 0.122 -1.901 -4.469 1.00 0.00 C ATOM 561 CG LEU A 34 0.117 -2.874 -5.668 1.00 0.00 C ATOM 562 CD1 LEU A 34 0.027 -4.327 -5.232 1.00 0.00 C ATOM 563 CD2 LEU A 34 -1.014 -2.527 -6.622 1.00 0.00 C ATOM 0 H LEU A 34 1.017 -3.207 -2.077 1.00 0.00 H new ATOM 0 HA LEU A 34 2.210 -1.715 -4.296 1.00 0.00 H new ATOM 0 HB2 LEU A 34 -0.719 -2.161 -3.826 1.00 0.00 H new ATOM 0 HB3 LEU A 34 -0.069 -0.899 -4.853 1.00 0.00 H new ATOM 0 HG LEU A 34 1.069 -2.758 -6.186 1.00 0.00 H new ATOM 0 HD11 LEU A 34 0.027 -4.971 -6.111 1.00 0.00 H new ATOM 0 HD12 LEU A 34 0.883 -4.572 -4.603 1.00 0.00 H new ATOM 0 HD13 LEU A 34 -0.893 -4.482 -4.669 1.00 0.00 H new ATOM 0 HD21 LEU A 34 -1.006 -3.220 -7.463 1.00 0.00 H new ATOM 0 HD22 LEU A 34 -1.967 -2.602 -6.099 1.00 0.00 H new ATOM 0 HD23 LEU A 34 -0.881 -1.510 -6.990 1.00 0.00 H new ATOM 575 N GLN A 35 2.486 -0.219 -2.226 1.00 0.00 N ATOM 576 CA GLN A 35 2.611 0.948 -1.398 1.00 0.00 C ATOM 577 C GLN A 35 2.962 2.121 -2.269 1.00 0.00 C ATOM 578 O GLN A 35 3.993 2.119 -2.910 1.00 0.00 O ATOM 579 CB GLN A 35 3.689 0.735 -0.346 1.00 0.00 C ATOM 580 CG GLN A 35 3.307 -0.243 0.737 1.00 0.00 C ATOM 581 CD GLN A 35 4.464 -0.635 1.638 1.00 0.00 C ATOM 582 OE1 GLN A 35 4.488 -1.731 2.168 1.00 0.00 O ATOM 583 NE2 GLN A 35 5.432 0.223 1.798 1.00 0.00 N ATOM 0 H GLN A 35 3.376 -0.655 -2.469 1.00 0.00 H new ATOM 0 HA GLN A 35 1.668 1.138 -0.886 1.00 0.00 H new ATOM 0 HB2 GLN A 35 4.596 0.381 -0.837 1.00 0.00 H new ATOM 0 HB3 GLN A 35 3.928 1.694 0.113 1.00 0.00 H new ATOM 0 HG2 GLN A 35 2.515 0.193 1.346 1.00 0.00 H new ATOM 0 HG3 GLN A 35 2.896 -1.141 0.276 1.00 0.00 H new ATOM 0 HE21 GLN A 35 5.386 1.134 1.342 1.00 0.00 H new ATOM 0 HE22 GLN A 35 6.235 -0.017 2.379 1.00 0.00 H new ATOM 592 N GLY A 36 2.108 3.082 -2.336 1.00 0.00 N ATOM 593 CA GLY A 36 2.382 4.215 -3.163 1.00 0.00 C ATOM 594 C GLY A 36 1.864 5.467 -2.569 1.00 0.00 C ATOM 595 O GLY A 36 1.392 5.465 -1.438 1.00 0.00 O ATOM 0 H GLY A 36 1.220 3.111 -1.835 1.00 0.00 H new ATOM 0 HA2 GLY A 36 3.458 4.303 -3.315 1.00 0.00 H new ATOM 0 HA3 GLY A 36 1.933 4.065 -4.145 1.00 0.00 H new ATOM 599 N CYS A 37 1.943 6.525 -3.297 1.00 0.00 N ATOM 600 CA CYS A 37 1.405 7.773 -2.857 1.00 0.00 C ATOM 601 C CYS A 37 0.245 8.093 -3.792 1.00 0.00 C ATOM 602 O CYS A 37 0.340 7.851 -4.999 1.00 0.00 O ATOM 603 CB CYS A 37 2.479 8.866 -2.909 1.00 0.00 C ATOM 604 SG CYS A 37 4.084 8.407 -2.148 1.00 0.00 S ATOM 0 H CYS A 37 2.383 6.554 -4.217 1.00 0.00 H new ATOM 0 HA CYS A 37 1.063 7.720 -1.823 1.00 0.00 H new ATOM 0 HB2 CYS A 37 2.651 9.137 -3.951 1.00 0.00 H new ATOM 0 HB3 CYS A 37 2.097 9.755 -2.408 1.00 0.00 H new ATOM 609 N SER A 38 -0.843 8.576 -3.261 1.00 0.00 N ATOM 610 CA SER A 38 -2.018 8.830 -4.053 1.00 0.00 C ATOM 611 C SER A 38 -2.567 10.222 -3.743 1.00 0.00 C ATOM 612 O SER A 38 -2.347 10.763 -2.650 1.00 0.00 O ATOM 613 CB SER A 38 -3.070 7.737 -3.770 1.00 0.00 C ATOM 614 OG SER A 38 -4.184 7.830 -4.636 1.00 0.00 O ATOM 0 H SER A 38 -0.943 8.805 -2.272 1.00 0.00 H new ATOM 0 HA SER A 38 -1.764 8.800 -5.113 1.00 0.00 H new ATOM 0 HB2 SER A 38 -2.609 6.755 -3.878 1.00 0.00 H new ATOM 0 HB3 SER A 38 -3.407 7.819 -2.737 1.00 0.00 H new ATOM 0 HG SER A 38 -4.979 8.082 -4.121 1.00 0.00 H new ATOM 620 N SER A 39 -3.246 10.803 -4.698 1.00 0.00 N ATOM 621 CA SER A 39 -3.816 12.108 -4.543 1.00 0.00 C ATOM 622 C SER A 39 -5.165 11.982 -3.846 1.00 0.00 C ATOM 623 O SER A 39 -5.460 12.707 -2.893 1.00 0.00 O ATOM 624 CB SER A 39 -3.947 12.797 -5.917 1.00 0.00 C ATOM 625 OG SER A 39 -4.393 14.140 -5.785 1.00 0.00 O ATOM 0 H SER A 39 -3.418 10.378 -5.609 1.00 0.00 H new ATOM 0 HA SER A 39 -3.166 12.730 -3.928 1.00 0.00 H new ATOM 0 HB2 SER A 39 -2.984 12.781 -6.427 1.00 0.00 H new ATOM 0 HB3 SER A 39 -4.647 12.240 -6.540 1.00 0.00 H new ATOM 0 HG SER A 39 -3.778 14.633 -5.203 1.00 0.00 H new ATOM 631 N SER A 40 -5.954 11.050 -4.301 1.00 0.00 N ATOM 632 CA SER A 40 -7.242 10.779 -3.729 1.00 0.00 C ATOM 633 C SER A 40 -7.211 9.377 -3.093 1.00 0.00 C ATOM 634 O SER A 40 -6.150 8.738 -3.071 1.00 0.00 O ATOM 635 CB SER A 40 -8.298 10.900 -4.830 1.00 0.00 C ATOM 636 OG SER A 40 -8.233 12.197 -5.433 1.00 0.00 O ATOM 0 H SER A 40 -5.717 10.449 -5.090 1.00 0.00 H new ATOM 0 HA SER A 40 -7.495 11.493 -2.945 1.00 0.00 H new ATOM 0 HB2 SER A 40 -8.137 10.131 -5.585 1.00 0.00 H new ATOM 0 HB3 SER A 40 -9.291 10.734 -4.412 1.00 0.00 H new ATOM 0 HG SER A 40 -8.911 12.265 -6.137 1.00 0.00 H new ATOM 642 N CYS A 41 -8.310 8.908 -2.564 1.00 0.00 N ATOM 643 CA CYS A 41 -8.328 7.603 -1.937 1.00 0.00 C ATOM 644 C CYS A 41 -9.591 6.835 -2.231 1.00 0.00 C ATOM 645 O CYS A 41 -10.692 7.364 -2.096 1.00 0.00 O ATOM 646 CB CYS A 41 -8.157 7.713 -0.410 1.00 0.00 C ATOM 647 SG CYS A 41 -8.508 6.140 0.475 1.00 0.00 S ATOM 0 H CYS A 41 -9.202 9.403 -2.552 1.00 0.00 H new ATOM 0 HA CYS A 41 -7.487 7.058 -2.365 1.00 0.00 H new ATOM 0 HB2 CYS A 41 -7.138 8.028 -0.187 1.00 0.00 H new ATOM 0 HB3 CYS A 41 -8.821 8.491 -0.032 1.00 0.00 H new ATOM 652 N SER A 42 -9.427 5.606 -2.668 1.00 0.00 N ATOM 653 CA SER A 42 -10.512 4.677 -2.744 1.00 0.00 C ATOM 654 C SER A 42 -10.518 3.932 -1.402 1.00 0.00 C ATOM 655 O SER A 42 -9.673 3.045 -1.158 1.00 0.00 O ATOM 656 CB SER A 42 -10.289 3.722 -3.914 1.00 0.00 C ATOM 657 OG SER A 42 -10.070 4.464 -5.111 1.00 0.00 O ATOM 0 H SER A 42 -8.531 5.230 -2.980 1.00 0.00 H new ATOM 0 HA SER A 42 -11.470 5.168 -2.915 1.00 0.00 H new ATOM 0 HB2 SER A 42 -9.432 3.080 -3.712 1.00 0.00 H new ATOM 0 HB3 SER A 42 -11.155 3.070 -4.033 1.00 0.00 H new ATOM 0 HG SER A 42 -9.926 3.846 -5.857 1.00 0.00 H new ATOM 663 N GLU A 43 -11.410 4.343 -0.513 1.00 0.00 N ATOM 664 CA GLU A 43 -11.403 3.863 0.854 1.00 0.00 C ATOM 665 C GLU A 43 -11.696 2.381 0.957 1.00 0.00 C ATOM 666 O GLU A 43 -12.754 1.901 0.554 1.00 0.00 O ATOM 667 CB GLU A 43 -12.325 4.679 1.766 1.00 0.00 C ATOM 668 CG GLU A 43 -13.778 4.680 1.349 1.00 0.00 C ATOM 669 CD GLU A 43 -14.660 5.348 2.356 1.00 0.00 C ATOM 670 OE1 GLU A 43 -15.119 4.675 3.299 1.00 0.00 O ATOM 671 OE2 GLU A 43 -14.911 6.562 2.232 1.00 0.00 O ATOM 0 H GLU A 43 -12.151 5.013 -0.719 1.00 0.00 H new ATOM 0 HA GLU A 43 -10.384 4.009 1.211 1.00 0.00 H new ATOM 0 HB2 GLU A 43 -12.251 4.287 2.780 1.00 0.00 H new ATOM 0 HB3 GLU A 43 -11.968 5.708 1.795 1.00 0.00 H new ATOM 0 HG2 GLU A 43 -13.877 5.188 0.390 1.00 0.00 H new ATOM 0 HG3 GLU A 43 -14.112 3.653 1.202 1.00 0.00 H new ATOM 678 N THR A 44 -10.737 1.680 1.455 1.00 0.00 N ATOM 679 CA THR A 44 -10.810 0.274 1.684 1.00 0.00 C ATOM 680 C THR A 44 -9.935 -0.055 2.871 1.00 0.00 C ATOM 681 O THR A 44 -9.197 0.817 3.364 1.00 0.00 O ATOM 682 CB THR A 44 -10.333 -0.518 0.444 1.00 0.00 C ATOM 683 OG1 THR A 44 -9.253 0.178 -0.184 1.00 0.00 O ATOM 684 CG2 THR A 44 -11.455 -0.759 -0.551 1.00 0.00 C ATOM 0 H THR A 44 -9.841 2.086 1.726 1.00 0.00 H new ATOM 0 HA THR A 44 -11.845 -0.008 1.879 1.00 0.00 H new ATOM 0 HB THR A 44 -9.993 -1.496 0.785 1.00 0.00 H new ATOM 0 HG1 THR A 44 -9.288 0.031 -1.152 1.00 0.00 H new ATOM 0 HG21 THR A 44 -11.071 -1.318 -1.404 1.00 0.00 H new ATOM 0 HG22 THR A 44 -12.250 -1.329 -0.071 1.00 0.00 H new ATOM 0 HG23 THR A 44 -11.850 0.198 -0.893 1.00 0.00 H new ATOM 692 N GLU A 45 -10.028 -1.260 3.351 1.00 0.00 N ATOM 693 CA GLU A 45 -9.198 -1.703 4.446 1.00 0.00 C ATOM 694 C GLU A 45 -8.008 -2.477 3.904 1.00 0.00 C ATOM 695 O GLU A 45 -6.995 -2.657 4.582 1.00 0.00 O ATOM 696 CB GLU A 45 -10.025 -2.549 5.397 1.00 0.00 C ATOM 697 CG GLU A 45 -11.156 -1.760 6.029 1.00 0.00 C ATOM 698 CD GLU A 45 -12.121 -2.614 6.783 1.00 0.00 C ATOM 699 OE1 GLU A 45 -11.853 -2.948 7.954 1.00 0.00 O ATOM 700 OE2 GLU A 45 -13.180 -2.960 6.221 1.00 0.00 O ATOM 0 H GLU A 45 -10.676 -1.965 3.001 1.00 0.00 H new ATOM 0 HA GLU A 45 -8.817 -0.844 4.998 1.00 0.00 H new ATOM 0 HB2 GLU A 45 -10.436 -3.402 4.858 1.00 0.00 H new ATOM 0 HB3 GLU A 45 -9.380 -2.948 6.180 1.00 0.00 H new ATOM 0 HG2 GLU A 45 -10.737 -1.014 6.704 1.00 0.00 H new ATOM 0 HG3 GLU A 45 -11.692 -1.219 5.250 1.00 0.00 H new ATOM 707 N ASN A 46 -8.138 -2.922 2.672 1.00 0.00 N ATOM 708 CA ASN A 46 -7.086 -3.666 1.984 1.00 0.00 C ATOM 709 C ASN A 46 -6.093 -2.683 1.382 1.00 0.00 C ATOM 710 O ASN A 46 -4.907 -2.981 1.206 1.00 0.00 O ATOM 711 CB ASN A 46 -7.712 -4.548 0.896 1.00 0.00 C ATOM 712 CG ASN A 46 -6.758 -5.559 0.308 1.00 0.00 C ATOM 713 OD1 ASN A 46 -6.095 -5.317 -0.693 1.00 0.00 O ATOM 714 ND2 ASN A 46 -6.698 -6.702 0.914 1.00 0.00 N ATOM 0 H ASN A 46 -8.978 -2.781 2.111 1.00 0.00 H new ATOM 0 HA ASN A 46 -6.558 -4.310 2.687 1.00 0.00 H new ATOM 0 HB2 ASN A 46 -8.570 -5.073 1.316 1.00 0.00 H new ATOM 0 HB3 ASN A 46 -8.089 -3.910 0.097 1.00 0.00 H new ATOM 0 HD21 ASN A 46 -6.084 -7.435 0.560 1.00 0.00 H new ATOM 0 HD22 ASN A 46 -7.265 -6.869 1.746 1.00 0.00 H new ATOM 721 N ASN A 47 -6.585 -1.508 1.075 1.00 0.00 N ATOM 722 CA ASN A 47 -5.777 -0.434 0.585 1.00 0.00 C ATOM 723 C ASN A 47 -5.865 0.701 1.570 1.00 0.00 C ATOM 724 O ASN A 47 -6.828 1.473 1.588 1.00 0.00 O ATOM 725 CB ASN A 47 -6.212 -0.021 -0.821 1.00 0.00 C ATOM 726 CG ASN A 47 -5.504 1.205 -1.357 1.00 0.00 C ATOM 727 OD1 ASN A 47 -4.443 1.108 -1.964 1.00 0.00 O ATOM 728 ND2 ASN A 47 -6.104 2.353 -1.174 1.00 0.00 N ATOM 0 H ASN A 47 -7.574 -1.274 1.162 1.00 0.00 H new ATOM 0 HA ASN A 47 -4.737 -0.747 0.497 1.00 0.00 H new ATOM 0 HB2 ASN A 47 -6.037 -0.854 -1.502 1.00 0.00 H new ATOM 0 HB3 ASN A 47 -7.286 0.167 -0.816 1.00 0.00 H new ATOM 0 HD21 ASN A 47 -5.690 3.209 -1.542 1.00 0.00 H new ATOM 0 HD22 ASN A 47 -6.986 2.392 -0.663 1.00 0.00 H new ATOM 735 N LYS A 48 -4.904 0.731 2.433 1.00 0.00 N ATOM 736 CA LYS A 48 -4.838 1.685 3.508 1.00 0.00 C ATOM 737 C LYS A 48 -4.340 3.015 3.003 1.00 0.00 C ATOM 738 O LYS A 48 -3.173 3.139 2.662 1.00 0.00 O ATOM 739 CB LYS A 48 -3.867 1.173 4.572 1.00 0.00 C ATOM 740 CG LYS A 48 -3.641 2.124 5.737 1.00 0.00 C ATOM 741 CD LYS A 48 -2.456 1.683 6.569 1.00 0.00 C ATOM 742 CE LYS A 48 -2.199 2.633 7.719 1.00 0.00 C ATOM 743 NZ LYS A 48 -0.979 2.271 8.453 1.00 0.00 N ATOM 0 H LYS A 48 -4.120 0.079 2.416 1.00 0.00 H new ATOM 0 HA LYS A 48 -5.836 1.810 3.927 1.00 0.00 H new ATOM 0 HB2 LYS A 48 -4.242 0.226 4.961 1.00 0.00 H new ATOM 0 HB3 LYS A 48 -2.907 0.965 4.099 1.00 0.00 H new ATOM 0 HG2 LYS A 48 -3.472 3.133 5.361 1.00 0.00 H new ATOM 0 HG3 LYS A 48 -4.535 2.162 6.360 1.00 0.00 H new ATOM 0 HD2 LYS A 48 -2.636 0.681 6.958 1.00 0.00 H new ATOM 0 HD3 LYS A 48 -1.569 1.626 5.938 1.00 0.00 H new ATOM 0 HE2 LYS A 48 -2.108 3.650 7.339 1.00 0.00 H new ATOM 0 HE3 LYS A 48 -3.051 2.622 8.399 1.00 0.00 H new ATOM 0 HZ1 LYS A 48 -0.939 2.805 9.344 1.00 0.00 H new ATOM 0 HZ2 LYS A 48 -0.988 1.252 8.660 1.00 0.00 H new ATOM 0 HZ3 LYS A 48 -0.145 2.499 7.875 1.00 0.00 H new ATOM 757 N CYS A 49 -5.198 3.985 2.927 1.00 0.00 N ATOM 758 CA CYS A 49 -4.762 5.302 2.573 1.00 0.00 C ATOM 759 C CYS A 49 -4.644 6.110 3.846 1.00 0.00 C ATOM 760 O CYS A 49 -5.599 6.237 4.613 1.00 0.00 O ATOM 761 CB CYS A 49 -5.704 5.972 1.568 1.00 0.00 C ATOM 762 SG CYS A 49 -7.410 6.212 2.158 1.00 0.00 S ATOM 0 H CYS A 49 -6.198 3.892 3.104 1.00 0.00 H new ATOM 0 HA CYS A 49 -3.794 5.242 2.075 1.00 0.00 H new ATOM 0 HB2 CYS A 49 -5.290 6.942 1.295 1.00 0.00 H new ATOM 0 HB3 CYS A 49 -5.730 5.370 0.660 1.00 0.00 H new ATOM 767 N CYS A 50 -3.487 6.575 4.111 1.00 0.00 N ATOM 768 CA CYS A 50 -3.231 7.327 5.292 1.00 0.00 C ATOM 769 C CYS A 50 -2.496 8.599 4.929 1.00 0.00 C ATOM 770 O CYS A 50 -1.871 8.672 3.878 1.00 0.00 O ATOM 771 CB CYS A 50 -2.473 6.453 6.283 1.00 0.00 C ATOM 772 SG CYS A 50 -1.121 5.506 5.525 1.00 0.00 S ATOM 0 H CYS A 50 -2.673 6.447 3.510 1.00 0.00 H new ATOM 0 HA CYS A 50 -4.160 7.629 5.776 1.00 0.00 H new ATOM 0 HB2 CYS A 50 -2.066 7.083 7.074 1.00 0.00 H new ATOM 0 HB3 CYS A 50 -3.171 5.761 6.754 1.00 0.00 H new ATOM 777 N SER A 51 -2.599 9.597 5.751 1.00 0.00 N ATOM 778 CA SER A 51 -2.045 10.891 5.435 1.00 0.00 C ATOM 779 C SER A 51 -0.907 11.295 6.383 1.00 0.00 C ATOM 780 O SER A 51 -0.559 12.479 6.492 1.00 0.00 O ATOM 781 CB SER A 51 -3.189 11.902 5.452 1.00 0.00 C ATOM 782 OG SER A 51 -4.043 11.663 6.570 1.00 0.00 O ATOM 0 H SER A 51 -3.065 9.546 6.657 1.00 0.00 H new ATOM 0 HA SER A 51 -1.588 10.858 4.446 1.00 0.00 H new ATOM 0 HB2 SER A 51 -2.788 12.914 5.501 1.00 0.00 H new ATOM 0 HB3 SER A 51 -3.761 11.830 4.527 1.00 0.00 H new ATOM 0 HG SER A 51 -4.772 12.318 6.571 1.00 0.00 H new ATOM 788 N THR A 52 -0.301 10.326 7.022 1.00 0.00 N ATOM 789 CA THR A 52 0.769 10.597 7.949 1.00 0.00 C ATOM 790 C THR A 52 2.088 10.039 7.378 1.00 0.00 C ATOM 791 O THR A 52 2.083 9.060 6.627 1.00 0.00 O ATOM 792 CB THR A 52 0.469 9.931 9.296 1.00 0.00 C ATOM 793 OG1 THR A 52 -0.933 10.078 9.591 1.00 0.00 O ATOM 794 CG2 THR A 52 1.254 10.594 10.415 1.00 0.00 C ATOM 0 H THR A 52 -0.532 9.338 6.917 1.00 0.00 H new ATOM 0 HA THR A 52 0.859 11.673 8.096 1.00 0.00 H new ATOM 0 HB THR A 52 0.751 8.880 9.229 1.00 0.00 H new ATOM 0 HG1 THR A 52 -1.133 9.653 10.451 1.00 0.00 H new ATOM 0 HG21 THR A 52 1.024 10.104 11.361 1.00 0.00 H new ATOM 0 HG22 THR A 52 2.321 10.507 10.212 1.00 0.00 H new ATOM 0 HG23 THR A 52 0.981 11.647 10.477 1.00 0.00 H new ATOM 802 N ASP A 53 3.198 10.648 7.739 1.00 0.00 N ATOM 803 CA ASP A 53 4.503 10.240 7.202 1.00 0.00 C ATOM 804 C ASP A 53 4.844 8.859 7.649 1.00 0.00 C ATOM 805 O ASP A 53 4.659 8.518 8.831 1.00 0.00 O ATOM 806 CB ASP A 53 5.644 11.183 7.603 1.00 0.00 C ATOM 807 CG ASP A 53 5.475 12.583 7.093 1.00 0.00 C ATOM 808 OD1 ASP A 53 5.670 12.821 5.886 1.00 0.00 O ATOM 809 OD2 ASP A 53 5.141 13.481 7.905 1.00 0.00 O ATOM 0 H ASP A 53 3.235 11.425 8.398 1.00 0.00 H new ATOM 0 HA ASP A 53 4.404 10.279 6.117 1.00 0.00 H new ATOM 0 HB2 ASP A 53 5.718 11.208 8.690 1.00 0.00 H new ATOM 0 HB3 ASP A 53 6.585 10.780 7.229 1.00 0.00 H new ATOM 814 N ARG A 54 5.318 8.066 6.709 1.00 0.00 N ATOM 815 CA ARG A 54 5.706 6.678 6.925 1.00 0.00 C ATOM 816 C ARG A 54 4.560 5.811 7.452 1.00 0.00 C ATOM 817 O ARG A 54 4.810 4.767 8.029 1.00 0.00 O ATOM 818 CB ARG A 54 6.916 6.550 7.866 1.00 0.00 C ATOM 819 CG ARG A 54 8.236 7.022 7.338 1.00 0.00 C ATOM 820 CD ARG A 54 9.305 6.661 8.348 1.00 0.00 C ATOM 821 NE ARG A 54 10.639 6.985 7.898 1.00 0.00 N ATOM 822 CZ ARG A 54 11.759 6.296 8.228 1.00 0.00 C ATOM 823 NH1 ARG A 54 11.689 5.255 9.052 1.00 0.00 N ATOM 824 NH2 ARG A 54 12.939 6.657 7.734 1.00 0.00 N ATOM 0 H ARG A 54 5.449 8.374 5.745 1.00 0.00 H new ATOM 0 HA ARG A 54 5.985 6.308 5.938 1.00 0.00 H new ATOM 0 HB2 ARG A 54 6.697 7.105 8.778 1.00 0.00 H new ATOM 0 HB3 ARG A 54 7.018 5.502 8.147 1.00 0.00 H new ATOM 0 HG2 ARG A 54 8.449 6.556 6.376 1.00 0.00 H new ATOM 0 HG3 ARG A 54 8.217 8.099 7.173 1.00 0.00 H new ATOM 0 HD2 ARG A 54 9.106 7.185 9.283 1.00 0.00 H new ATOM 0 HD3 ARG A 54 9.249 5.594 8.562 1.00 0.00 H new ATOM 0 HE ARG A 54 10.746 7.794 7.285 1.00 0.00 H new ATOM 0 HH11 ARG A 54 10.789 4.971 9.439 1.00 0.00 H new ATOM 0 HH12 ARG A 54 12.535 4.740 9.297 1.00 0.00 H new ATOM 0 HH21 ARG A 54 13.005 7.456 7.103 1.00 0.00 H new ATOM 0 HH22 ARG A 54 13.778 6.135 7.986 1.00 0.00 H new ATOM 838 N CYS A 55 3.317 6.207 7.219 1.00 0.00 N ATOM 839 CA CYS A 55 2.183 5.428 7.714 1.00 0.00 C ATOM 840 C CYS A 55 2.028 4.113 6.945 1.00 0.00 C ATOM 841 O CYS A 55 1.388 3.157 7.424 1.00 0.00 O ATOM 842 CB CYS A 55 0.907 6.234 7.601 1.00 0.00 C ATOM 843 SG CYS A 55 0.482 6.659 5.885 1.00 0.00 S ATOM 0 H CYS A 55 3.066 7.048 6.700 1.00 0.00 H new ATOM 0 HA CYS A 55 2.376 5.192 8.760 1.00 0.00 H new ATOM 0 HB2 CYS A 55 0.087 5.668 8.043 1.00 0.00 H new ATOM 0 HB3 CYS A 55 1.011 7.151 8.181 1.00 0.00 H new ATOM 848 N ASN A 56 2.613 4.045 5.767 1.00 0.00 N ATOM 849 CA ASN A 56 2.507 2.865 4.957 1.00 0.00 C ATOM 850 C ASN A 56 3.645 1.890 5.258 1.00 0.00 C ATOM 851 O ASN A 56 4.587 1.719 4.492 1.00 0.00 O ATOM 852 CB ASN A 56 2.338 3.189 3.446 1.00 0.00 C ATOM 853 CG ASN A 56 3.526 3.844 2.763 1.00 0.00 C ATOM 854 OD1 ASN A 56 4.368 4.512 3.392 1.00 0.00 O ATOM 855 ND2 ASN A 56 3.561 3.722 1.460 1.00 0.00 N ATOM 0 H ASN A 56 3.165 4.797 5.355 1.00 0.00 H new ATOM 0 HA ASN A 56 1.584 2.354 5.231 1.00 0.00 H new ATOM 0 HB2 ASN A 56 2.109 2.262 2.920 1.00 0.00 H new ATOM 0 HB3 ASN A 56 1.473 3.843 3.331 1.00 0.00 H new ATOM 0 HD21 ASN A 56 4.296 4.183 0.924 1.00 0.00 H new ATOM 0 HD22 ASN A 56 2.853 3.166 0.981 1.00 0.00 H new ATOM 862 N LYS A 57 3.576 1.328 6.436 1.00 0.00 N ATOM 863 CA LYS A 57 4.545 0.398 6.922 1.00 0.00 C ATOM 864 C LYS A 57 3.844 -0.754 7.618 1.00 0.00 C ATOM 865 O LYS A 57 4.182 -1.925 7.342 1.00 0.00 O ATOM 866 CB LYS A 57 5.547 1.080 7.866 1.00 0.00 C ATOM 867 CG LYS A 57 4.930 1.762 9.072 1.00 0.00 C ATOM 868 CD LYS A 57 5.993 2.286 10.018 1.00 0.00 C ATOM 869 CE LYS A 57 5.373 3.008 11.203 1.00 0.00 C ATOM 870 NZ LYS A 57 4.419 2.155 11.947 1.00 0.00 N ATOM 871 OXT LYS A 57 2.897 -0.497 8.413 1.00 0.00 O ATOM 0 H LYS A 57 2.822 1.513 7.097 1.00 0.00 H new ATOM 0 HA LYS A 57 5.110 0.009 6.074 1.00 0.00 H new ATOM 0 HB2 LYS A 57 6.260 0.333 8.215 1.00 0.00 H new ATOM 0 HB3 LYS A 57 6.112 1.820 7.299 1.00 0.00 H new ATOM 0 HG2 LYS A 57 4.297 2.586 8.741 1.00 0.00 H new ATOM 0 HG3 LYS A 57 4.287 1.058 9.600 1.00 0.00 H new ATOM 0 HD2 LYS A 57 6.605 1.458 10.374 1.00 0.00 H new ATOM 0 HD3 LYS A 57 6.656 2.965 9.482 1.00 0.00 H new ATOM 0 HE2 LYS A 57 6.163 3.339 11.877 1.00 0.00 H new ATOM 0 HE3 LYS A 57 4.859 3.903 10.852 1.00 0.00 H new ATOM 0 HZ1 LYS A 57 4.192 2.602 12.858 1.00 0.00 H new ATOM 0 HZ2 LYS A 57 3.548 2.041 11.390 1.00 0.00 H new ATOM 0 HZ3 LYS A 57 4.846 1.222 12.116 1.00 0.00 H new