USER MOD reduce.3.24.130724 H: found=0, std=0, add=437, rem=0, adj=17 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= -2.35 K(o=-3.1,f=-4.9!) USER MOD Set 1.2: A 47 ASN : amide:sc= -0.719 K(o=-3.1,f=-7.1!) USER MOD Set 2.1: A 21 HIS :FLIP no HD1:sc= -3.14! C(o=-3.5!,f=-3!) USER MOD Set 2.2: A 35 GLN :FLIP amide:sc= 0.184 F(o=-3.5,f=-3) USER MOD Single : A 1 LEU N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 2 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 5 GLN :FLIP amide:sc= -1.79! C(o=-2.3!,f=-1.8!) USER MOD Single : A 6 HIS : no HD1:sc= -0.0609 X(o=-0.061,f=-0.0022) USER MOD Single : A 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 11 THR OG1 : rot 180:sc= 0 USER MOD Single : A 13 HIS : no HE2:sc= 1.09 K(o=1.1,f=-5.8!) 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 23 THR OG1 : rot -112:sc= 0.422 USER MOD Single : A 25 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 29 ASN : amide:sc=-0.00774 K(o=-0.0077,f=-1) USER MOD Single : A 31 LYS NZ :NH3+ -131:sc= -0.0505 (180deg=-0.392) USER MOD Single : A 38 SER OG : rot -108:sc= 1.13 USER MOD Single : A 39 SER OG : rot 56:sc= 0.839 USER MOD Single : A 40 SER OG : rot 180:sc= 0.00136 USER MOD Single : A 42 SER OG : rot 180:sc= 0 USER MOD Single : A 44 THR OG1 : rot -60:sc= -1.04 USER MOD Single : A 46 ASN : amide:sc= 1.21 K(o=1.2,f=-0.13) USER MOD Single : A 48 LYS NZ :NH3+ 176:sc= 0 (180deg=-0.0312) USER MOD Single : A 51 SER OG : rot 180:sc= 0.00882 USER MOD Single : A 52 THR OG1 : rot 180:sc= 0 USER MOD Single : A 56 ASN : amide:sc= -4.32! C(o=-4.3!,f=-15!) USER MOD Single : A 57 LYS NZ :NH3+ 163:sc= -0.016 (180deg=-0.305) USER MOD ----------------------------------------------------------------- ATOM 1 N LEU A 1 4.644 14.548 2.141 1.00 0.00 N ATOM 2 CA LEU A 1 4.516 13.179 2.572 1.00 0.00 C ATOM 3 C LEU A 1 5.648 12.349 2.106 1.00 0.00 C ATOM 4 O LEU A 1 5.908 12.226 0.906 1.00 0.00 O ATOM 5 CB LEU A 1 3.201 12.559 2.141 1.00 0.00 C ATOM 6 CG LEU A 1 1.991 12.922 2.977 1.00 0.00 C ATOM 7 CD1 LEU A 1 0.766 12.262 2.405 1.00 0.00 C ATOM 8 CD2 LEU A 1 2.207 12.463 4.410 1.00 0.00 C ATOM 0 H1 LEU A 1 3.832 15.098 2.487 1.00 0.00 H new ATOM 0 H2 LEU A 1 5.523 14.951 2.523 1.00 0.00 H new ATOM 0 H3 LEU A 1 4.669 14.584 1.102 1.00 0.00 H new ATOM 0 HA LEU A 1 4.532 13.203 3.662 1.00 0.00 H new ATOM 0 HB2 LEU A 1 3.006 12.850 1.109 1.00 0.00 H new ATOM 0 HB3 LEU A 1 3.313 11.475 2.151 1.00 0.00 H new ATOM 0 HG LEU A 1 1.851 14.003 2.965 1.00 0.00 H new ATOM 0 HD11 LEU A 1 -0.104 12.524 3.008 1.00 0.00 H new ATOM 0 HD12 LEU A 1 0.614 12.603 1.381 1.00 0.00 H new ATOM 0 HD13 LEU A 1 0.899 11.180 2.411 1.00 0.00 H new ATOM 0 HD21 LEU A 1 1.336 12.724 5.011 1.00 0.00 H new ATOM 0 HD22 LEU A 1 2.349 11.383 4.428 1.00 0.00 H new ATOM 0 HD23 LEU A 1 3.091 12.952 4.820 1.00 0.00 H new ATOM 22 N LYS A 2 6.348 11.828 3.042 1.00 0.00 N ATOM 23 CA LYS A 2 7.404 10.921 2.776 1.00 0.00 C ATOM 24 C LYS A 2 6.986 9.531 3.236 1.00 0.00 C ATOM 25 O LYS A 2 6.863 9.276 4.423 1.00 0.00 O ATOM 26 CB LYS A 2 8.727 11.422 3.385 1.00 0.00 C ATOM 27 CG LYS A 2 8.646 11.784 4.857 1.00 0.00 C ATOM 28 CD LYS A 2 9.902 12.483 5.343 1.00 0.00 C ATOM 29 CE LYS A 2 9.760 12.900 6.799 1.00 0.00 C ATOM 30 NZ LYS A 2 10.887 13.735 7.253 1.00 0.00 N ATOM 0 H LYS A 2 6.203 12.022 4.033 1.00 0.00 H new ATOM 0 HA LYS A 2 7.598 10.858 1.705 1.00 0.00 H new ATOM 0 HB2 LYS A 2 9.487 10.651 3.255 1.00 0.00 H new ATOM 0 HB3 LYS A 2 9.061 12.297 2.827 1.00 0.00 H new ATOM 0 HG2 LYS A 2 7.784 12.430 5.024 1.00 0.00 H new ATOM 0 HG3 LYS A 2 8.485 10.880 5.444 1.00 0.00 H new ATOM 0 HD2 LYS A 2 10.759 11.819 5.232 1.00 0.00 H new ATOM 0 HD3 LYS A 2 10.097 13.360 4.726 1.00 0.00 H new ATOM 0 HE2 LYS A 2 8.828 13.450 6.928 1.00 0.00 H new ATOM 0 HE3 LYS A 2 9.694 12.010 7.425 1.00 0.00 H new ATOM 0 HZ1 LYS A 2 10.747 13.995 8.250 1.00 0.00 H new ATOM 0 HZ2 LYS A 2 11.775 13.202 7.155 1.00 0.00 H new ATOM 0 HZ3 LYS A 2 10.935 14.598 6.674 1.00 0.00 H new ATOM 44 N CYS A 3 6.727 8.661 2.299 1.00 0.00 N ATOM 45 CA CYS A 3 6.175 7.346 2.608 1.00 0.00 C ATOM 46 C CYS A 3 6.917 6.232 1.871 1.00 0.00 C ATOM 47 O CYS A 3 7.685 6.506 0.931 1.00 0.00 O ATOM 48 CB CYS A 3 4.659 7.323 2.328 1.00 0.00 C ATOM 49 SG CYS A 3 3.701 8.488 3.372 1.00 0.00 S ATOM 0 H CYS A 3 6.886 8.829 1.306 1.00 0.00 H new ATOM 0 HA CYS A 3 6.320 7.155 3.671 1.00 0.00 H new ATOM 0 HB2 CYS A 3 4.488 7.564 1.279 1.00 0.00 H new ATOM 0 HB3 CYS A 3 4.284 6.312 2.488 1.00 0.00 H new ATOM 54 N PHE A 4 6.713 4.983 2.298 1.00 0.00 N ATOM 55 CA PHE A 4 7.435 3.835 1.743 1.00 0.00 C ATOM 56 C PHE A 4 6.790 3.372 0.453 1.00 0.00 C ATOM 57 O PHE A 4 6.078 2.371 0.420 1.00 0.00 O ATOM 58 CB PHE A 4 7.484 2.661 2.728 1.00 0.00 C ATOM 59 CG PHE A 4 8.118 2.970 4.044 1.00 0.00 C ATOM 60 CD1 PHE A 4 9.486 2.938 4.188 1.00 0.00 C ATOM 61 CD2 PHE A 4 7.340 3.274 5.142 1.00 0.00 C ATOM 62 CE1 PHE A 4 10.072 3.205 5.406 1.00 0.00 C ATOM 63 CE2 PHE A 4 7.916 3.544 6.359 1.00 0.00 C ATOM 64 CZ PHE A 4 9.283 3.509 6.495 1.00 0.00 C ATOM 0 H PHE A 4 6.048 4.740 3.032 1.00 0.00 H new ATOM 0 HA PHE A 4 8.455 4.166 1.548 1.00 0.00 H new ATOM 0 HB2 PHE A 4 6.467 2.311 2.905 1.00 0.00 H new ATOM 0 HB3 PHE A 4 8.028 1.838 2.263 1.00 0.00 H new ATOM 0 HD1 PHE A 4 10.107 2.701 3.337 1.00 0.00 H new ATOM 0 HD2 PHE A 4 6.265 3.300 5.043 1.00 0.00 H new ATOM 0 HE1 PHE A 4 11.147 3.176 5.507 1.00 0.00 H new ATOM 0 HE2 PHE A 4 7.295 3.784 7.209 1.00 0.00 H new ATOM 0 HZ PHE A 4 9.738 3.719 7.452 1.00 0.00 H new ATOM 74 N GLN A 5 6.992 4.125 -0.583 1.00 0.00 N ATOM 75 CA GLN A 5 6.395 3.828 -1.862 1.00 0.00 C ATOM 76 C GLN A 5 7.224 2.840 -2.664 1.00 0.00 C ATOM 77 O GLN A 5 6.698 1.978 -3.354 1.00 0.00 O ATOM 78 CB GLN A 5 6.144 5.116 -2.612 1.00 0.00 C ATOM 79 CG GLN A 5 5.547 4.964 -3.994 1.00 0.00 C ATOM 80 CD GLN A 5 4.906 6.244 -4.472 1.00 0.00 C ATOM 81 OE1 GLN A 5 5.403 7.357 -4.025 1.00 0.00 O flip ATOM 82 NE2 GLN A 5 3.942 6.223 -5.217 1.00 0.00 N flip ATOM 0 H GLN A 5 7.573 4.963 -0.573 1.00 0.00 H new ATOM 0 HA GLN A 5 5.437 3.336 -1.696 1.00 0.00 H new ATOM 0 HB2 GLN A 5 5.478 5.739 -2.015 1.00 0.00 H new ATOM 0 HB3 GLN A 5 7.088 5.653 -2.701 1.00 0.00 H new ATOM 0 HG2 GLN A 5 6.326 4.664 -4.695 1.00 0.00 H new ATOM 0 HG3 GLN A 5 4.803 4.167 -3.983 1.00 0.00 H new ATOM 0 HE21 GLN A 5 3.575 5.332 -5.551 1.00 0.00 H new ATOM 0 HE22 GLN A 5 3.502 7.097 -5.507 1.00 0.00 H new ATOM 91 N HIS A 6 8.512 2.940 -2.550 1.00 0.00 N ATOM 92 CA HIS A 6 9.387 2.037 -3.283 1.00 0.00 C ATOM 93 C HIS A 6 9.970 1.017 -2.291 1.00 0.00 C ATOM 94 O HIS A 6 10.850 0.226 -2.608 1.00 0.00 O ATOM 95 CB HIS A 6 10.494 2.864 -3.983 1.00 0.00 C ATOM 96 CG HIS A 6 11.310 2.115 -5.004 1.00 0.00 C ATOM 97 ND1 HIS A 6 10.964 2.018 -6.331 1.00 0.00 N ATOM 98 CD2 HIS A 6 12.469 1.424 -4.869 1.00 0.00 C ATOM 99 CE1 HIS A 6 11.893 1.285 -6.955 1.00 0.00 C ATOM 100 NE2 HIS A 6 12.836 0.897 -6.106 1.00 0.00 N ATOM 0 H HIS A 6 8.991 3.626 -1.966 1.00 0.00 H new ATOM 0 HA HIS A 6 8.842 1.493 -4.054 1.00 0.00 H new ATOM 0 HB2 HIS A 6 10.030 3.721 -4.471 1.00 0.00 H new ATOM 0 HB3 HIS A 6 11.167 3.257 -3.221 1.00 0.00 H new ATOM 0 HD2 HIS A 6 13.020 1.301 -3.949 1.00 0.00 H new ATOM 0 HE1 HIS A 6 11.878 1.042 -8.007 1.00 0.00 H new ATOM 0 HE2 HIS A 6 13.658 0.331 -6.315 1.00 0.00 H new ATOM 108 N GLY A 7 9.430 1.043 -1.094 1.00 0.00 N ATOM 109 CA GLY A 7 9.937 0.236 -0.004 1.00 0.00 C ATOM 110 C GLY A 7 10.723 1.124 0.911 1.00 0.00 C ATOM 111 O GLY A 7 10.686 0.998 2.129 1.00 0.00 O ATOM 0 H GLY A 7 8.628 1.623 -0.847 1.00 0.00 H new ATOM 0 HA2 GLY A 7 9.114 -0.233 0.536 1.00 0.00 H new ATOM 0 HA3 GLY A 7 10.566 -0.567 -0.387 1.00 0.00 H new ATOM 115 N LYS A 8 11.430 2.028 0.292 1.00 0.00 N ATOM 116 CA LYS A 8 12.162 3.070 0.952 1.00 0.00 C ATOM 117 C LYS A 8 11.268 4.303 1.033 1.00 0.00 C ATOM 118 O LYS A 8 10.252 4.400 0.303 1.00 0.00 O ATOM 119 CB LYS A 8 13.427 3.418 0.150 1.00 0.00 C ATOM 120 CG LYS A 8 13.130 3.947 -1.250 1.00 0.00 C ATOM 121 CD LYS A 8 14.383 4.311 -2.015 1.00 0.00 C ATOM 122 CE LYS A 8 14.024 4.914 -3.360 1.00 0.00 C ATOM 123 NZ LYS A 8 15.209 5.232 -4.179 1.00 0.00 N ATOM 0 H LYS A 8 11.515 2.059 -0.724 1.00 0.00 H new ATOM 0 HA LYS A 8 12.456 2.739 1.948 1.00 0.00 H new ATOM 0 HB2 LYS A 8 14.002 4.164 0.698 1.00 0.00 H new ATOM 0 HB3 LYS A 8 14.053 2.529 0.069 1.00 0.00 H new ATOM 0 HG2 LYS A 8 12.575 3.193 -1.808 1.00 0.00 H new ATOM 0 HG3 LYS A 8 12.488 4.825 -1.174 1.00 0.00 H new ATOM 0 HD2 LYS A 8 14.976 5.020 -1.438 1.00 0.00 H new ATOM 0 HD3 LYS A 8 14.999 3.424 -2.160 1.00 0.00 H new ATOM 0 HE2 LYS A 8 13.387 4.219 -3.906 1.00 0.00 H new ATOM 0 HE3 LYS A 8 13.443 5.822 -3.202 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 14.905 5.641 -5.086 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 15.807 5.917 -3.674 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 15.752 4.363 -4.356 1.00 0.00 H new ATOM 137 N VAL A 9 11.629 5.217 1.893 1.00 0.00 N ATOM 138 CA VAL A 9 10.916 6.464 2.054 1.00 0.00 C ATOM 139 C VAL A 9 11.172 7.357 0.839 1.00 0.00 C ATOM 140 O VAL A 9 12.329 7.632 0.498 1.00 0.00 O ATOM 141 CB VAL A 9 11.396 7.205 3.330 1.00 0.00 C ATOM 142 CG1 VAL A 9 10.653 8.507 3.526 1.00 0.00 C ATOM 143 CG2 VAL A 9 11.248 6.328 4.550 1.00 0.00 C ATOM 0 H VAL A 9 12.435 5.119 2.510 1.00 0.00 H new ATOM 0 HA VAL A 9 9.852 6.246 2.146 1.00 0.00 H new ATOM 0 HB VAL A 9 12.452 7.437 3.194 1.00 0.00 H new ATOM 0 HG11 VAL A 9 11.014 9.000 4.429 1.00 0.00 H new ATOM 0 HG12 VAL A 9 10.822 9.155 2.666 1.00 0.00 H new ATOM 0 HG13 VAL A 9 9.586 8.306 3.625 1.00 0.00 H new ATOM 0 HG21 VAL A 9 11.591 6.870 5.431 1.00 0.00 H new ATOM 0 HG22 VAL A 9 10.200 6.055 4.677 1.00 0.00 H new ATOM 0 HG23 VAL A 9 11.846 5.425 4.424 1.00 0.00 H new ATOM 153 N VAL A 10 10.120 7.768 0.177 1.00 0.00 N ATOM 154 CA VAL A 10 10.230 8.664 -0.957 1.00 0.00 C ATOM 155 C VAL A 10 9.443 9.931 -0.658 1.00 0.00 C ATOM 156 O VAL A 10 8.494 9.902 0.144 1.00 0.00 O ATOM 157 CB VAL A 10 9.715 8.035 -2.290 1.00 0.00 C ATOM 158 CG1 VAL A 10 10.396 6.715 -2.598 1.00 0.00 C ATOM 159 CG2 VAL A 10 8.216 7.865 -2.287 1.00 0.00 C ATOM 0 H VAL A 10 9.164 7.495 0.404 1.00 0.00 H new ATOM 0 HA VAL A 10 11.289 8.880 -1.101 1.00 0.00 H new ATOM 0 HB VAL A 10 9.975 8.738 -3.081 1.00 0.00 H new ATOM 0 HG11 VAL A 10 10.007 6.314 -3.534 1.00 0.00 H new ATOM 0 HG12 VAL A 10 11.471 6.873 -2.690 1.00 0.00 H new ATOM 0 HG13 VAL A 10 10.201 6.008 -1.792 1.00 0.00 H new ATOM 0 HG21 VAL A 10 7.898 7.425 -3.232 1.00 0.00 H new ATOM 0 HG22 VAL A 10 7.926 7.210 -1.465 1.00 0.00 H new ATOM 0 HG23 VAL A 10 7.740 8.837 -2.161 1.00 0.00 H new ATOM 169 N THR A 11 9.848 11.020 -1.241 1.00 0.00 N ATOM 170 CA THR A 11 9.174 12.268 -1.066 1.00 0.00 C ATOM 171 C THR A 11 8.065 12.402 -2.125 1.00 0.00 C ATOM 172 O THR A 11 8.330 12.655 -3.304 1.00 0.00 O ATOM 173 CB THR A 11 10.167 13.439 -1.202 1.00 0.00 C ATOM 174 OG1 THR A 11 11.312 13.190 -0.352 1.00 0.00 O ATOM 175 CG2 THR A 11 9.509 14.750 -0.784 1.00 0.00 C ATOM 0 H THR A 11 10.661 11.066 -1.855 1.00 0.00 H new ATOM 0 HA THR A 11 8.735 12.297 -0.069 1.00 0.00 H new ATOM 0 HB THR A 11 10.479 13.518 -2.243 1.00 0.00 H new ATOM 0 HG1 THR A 11 11.948 13.931 -0.435 1.00 0.00 H new ATOM 0 HG21 THR A 11 10.225 15.565 -0.887 1.00 0.00 H new ATOM 0 HG22 THR A 11 8.646 14.943 -1.421 1.00 0.00 H new ATOM 0 HG23 THR A 11 9.185 14.680 0.255 1.00 0.00 H new ATOM 183 N CYS A 12 6.857 12.188 -1.702 1.00 0.00 N ATOM 184 CA CYS A 12 5.696 12.280 -2.549 1.00 0.00 C ATOM 185 C CYS A 12 5.288 13.750 -2.650 1.00 0.00 C ATOM 186 O CYS A 12 5.435 14.503 -1.673 1.00 0.00 O ATOM 187 CB CYS A 12 4.602 11.393 -1.939 1.00 0.00 C ATOM 188 SG CYS A 12 5.208 9.675 -1.655 1.00 0.00 S ATOM 0 H CYS A 12 6.641 11.938 -0.737 1.00 0.00 H new ATOM 0 HA CYS A 12 5.887 11.928 -3.563 1.00 0.00 H new ATOM 0 HB2 CYS A 12 4.267 11.823 -0.995 1.00 0.00 H new ATOM 0 HB3 CYS A 12 3.738 11.370 -2.603 1.00 0.00 H new ATOM 193 N HIS A 13 4.846 14.176 -3.832 1.00 0.00 N ATOM 194 CA HIS A 13 4.503 15.581 -4.091 1.00 0.00 C ATOM 195 C HIS A 13 3.231 15.946 -3.317 1.00 0.00 C ATOM 196 O HIS A 13 2.579 15.064 -2.757 1.00 0.00 O ATOM 197 CB HIS A 13 4.321 15.795 -5.609 1.00 0.00 C ATOM 198 CG HIS A 13 4.379 17.231 -6.072 1.00 0.00 C ATOM 199 ND1 HIS A 13 3.409 17.838 -6.833 1.00 0.00 N ATOM 200 CD2 HIS A 13 5.356 18.156 -5.917 1.00 0.00 C ATOM 201 CE1 HIS A 13 3.806 19.071 -7.121 1.00 0.00 C ATOM 202 NE2 HIS A 13 4.988 19.322 -6.585 1.00 0.00 N ATOM 0 H HIS A 13 4.715 13.563 -4.637 1.00 0.00 H new ATOM 0 HA HIS A 13 5.307 16.234 -3.751 1.00 0.00 H new ATOM 0 HB2 HIS A 13 5.092 15.231 -6.133 1.00 0.00 H new ATOM 0 HB3 HIS A 13 3.360 15.374 -5.906 1.00 0.00 H new ATOM 0 HD1 HIS A 13 2.530 17.412 -7.127 1.00 0.00 H new ATOM 0 HD2 HIS A 13 6.273 18.013 -5.364 1.00 0.00 H new ATOM 0 HE1 HIS A 13 3.240 19.775 -7.713 1.00 0.00 H new ATOM 210 N ARG A 14 2.862 17.219 -3.274 1.00 0.00 N ATOM 211 CA ARG A 14 1.696 17.621 -2.487 1.00 0.00 C ATOM 212 C ARG A 14 0.376 17.278 -3.153 1.00 0.00 C ATOM 213 O ARG A 14 -0.687 17.478 -2.563 1.00 0.00 O ATOM 214 CB ARG A 14 1.739 19.078 -2.019 1.00 0.00 C ATOM 215 CG ARG A 14 2.878 19.386 -1.056 1.00 0.00 C ATOM 216 CD ARG A 14 2.762 20.796 -0.492 1.00 0.00 C ATOM 217 NE ARG A 14 2.771 21.819 -1.541 1.00 0.00 N ATOM 218 CZ ARG A 14 2.564 23.127 -1.351 1.00 0.00 C ATOM 219 NH1 ARG A 14 2.305 23.601 -0.131 1.00 0.00 N ATOM 220 NH2 ARG A 14 2.601 23.956 -2.386 1.00 0.00 N ATOM 0 H ARG A 14 3.338 17.978 -3.761 1.00 0.00 H new ATOM 0 HA ARG A 14 1.756 17.014 -1.584 1.00 0.00 H new ATOM 0 HB2 ARG A 14 1.829 19.726 -2.891 1.00 0.00 H new ATOM 0 HB3 ARG A 14 0.793 19.322 -1.536 1.00 0.00 H new ATOM 0 HG2 ARG A 14 2.871 18.664 -0.239 1.00 0.00 H new ATOM 0 HG3 ARG A 14 3.832 19.276 -1.571 1.00 0.00 H new ATOM 0 HD2 ARG A 14 1.841 20.879 0.085 1.00 0.00 H new ATOM 0 HD3 ARG A 14 3.587 20.978 0.197 1.00 0.00 H new ATOM 0 HE ARG A 14 2.950 21.508 -2.496 1.00 0.00 H new ATOM 0 HH11 ARG A 14 2.264 22.965 0.665 1.00 0.00 H new ATOM 0 HH12 ARG A 14 2.148 24.600 0.006 1.00 0.00 H new ATOM 0 HH21 ARG A 14 2.787 23.595 -3.322 1.00 0.00 H new ATOM 0 HH22 ARG A 14 2.444 24.954 -2.246 1.00 0.00 H new ATOM 234 N ASP A 15 0.435 16.749 -4.374 1.00 0.00 N ATOM 235 CA ASP A 15 -0.769 16.218 -5.018 1.00 0.00 C ATOM 236 C ASP A 15 -1.150 14.979 -4.261 1.00 0.00 C ATOM 237 O ASP A 15 -2.322 14.646 -4.110 1.00 0.00 O ATOM 238 CB ASP A 15 -0.527 15.813 -6.483 1.00 0.00 C ATOM 239 CG ASP A 15 -0.078 16.930 -7.371 1.00 0.00 C ATOM 240 OD1 ASP A 15 -0.898 17.786 -7.742 1.00 0.00 O ATOM 241 OD2 ASP A 15 1.105 16.968 -7.726 1.00 0.00 O ATOM 0 H ASP A 15 1.287 16.676 -4.931 1.00 0.00 H new ATOM 0 HA ASP A 15 -1.539 16.989 -5.010 1.00 0.00 H new ATOM 0 HB2 ASP A 15 0.223 15.022 -6.509 1.00 0.00 H new ATOM 0 HB3 ASP A 15 -1.448 15.393 -6.887 1.00 0.00 H new ATOM 246 N MET A 16 -0.127 14.323 -3.751 1.00 0.00 N ATOM 247 CA MET A 16 -0.255 13.140 -2.972 1.00 0.00 C ATOM 248 C MET A 16 -0.573 13.521 -1.566 1.00 0.00 C ATOM 249 O MET A 16 0.286 13.980 -0.805 1.00 0.00 O ATOM 250 CB MET A 16 1.016 12.263 -3.062 1.00 0.00 C ATOM 251 CG MET A 16 1.183 11.605 -4.391 1.00 0.00 C ATOM 252 SD MET A 16 1.549 12.752 -5.715 1.00 0.00 S ATOM 253 CE MET A 16 1.407 11.633 -7.071 1.00 0.00 C ATOM 0 H MET A 16 0.840 14.620 -3.880 1.00 0.00 H new ATOM 0 HA MET A 16 -1.070 12.533 -3.365 1.00 0.00 H new ATOM 0 HB2 MET A 16 1.891 12.880 -2.857 1.00 0.00 H new ATOM 0 HB3 MET A 16 0.977 11.497 -2.287 1.00 0.00 H new ATOM 0 HG2 MET A 16 1.985 10.870 -4.325 1.00 0.00 H new ATOM 0 HG3 MET A 16 0.271 11.060 -4.635 1.00 0.00 H new ATOM 0 HE1 MET A 16 1.602 12.164 -8.003 1.00 0.00 H new ATOM 0 HE2 MET A 16 2.131 10.826 -6.954 1.00 0.00 H new ATOM 0 HE3 MET A 16 0.400 11.216 -7.095 1.00 0.00 H new ATOM 263 N LYS A 17 -1.819 13.397 -1.242 1.00 0.00 N ATOM 264 CA LYS A 17 -2.310 13.768 0.046 1.00 0.00 C ATOM 265 C LYS A 17 -2.514 12.522 0.881 1.00 0.00 C ATOM 266 O LYS A 17 -2.768 12.596 2.093 1.00 0.00 O ATOM 267 CB LYS A 17 -3.624 14.551 -0.113 1.00 0.00 C ATOM 268 CG LYS A 17 -3.497 15.752 -1.051 1.00 0.00 C ATOM 269 CD LYS A 17 -4.792 16.539 -1.180 1.00 0.00 C ATOM 270 CE LYS A 17 -4.644 17.664 -2.202 1.00 0.00 C ATOM 271 NZ LYS A 17 -5.881 18.467 -2.350 1.00 0.00 N ATOM 0 H LYS A 17 -2.533 13.031 -1.871 1.00 0.00 H new ATOM 0 HA LYS A 17 -1.589 14.409 0.553 1.00 0.00 H new ATOM 0 HB2 LYS A 17 -4.395 13.881 -0.493 1.00 0.00 H new ATOM 0 HB3 LYS A 17 -3.955 14.896 0.866 1.00 0.00 H new ATOM 0 HG2 LYS A 17 -2.711 16.412 -0.684 1.00 0.00 H new ATOM 0 HG3 LYS A 17 -3.188 15.406 -2.037 1.00 0.00 H new ATOM 0 HD2 LYS A 17 -5.600 15.872 -1.481 1.00 0.00 H new ATOM 0 HD3 LYS A 17 -5.068 16.956 -0.211 1.00 0.00 H new ATOM 0 HE2 LYS A 17 -3.825 18.317 -1.901 1.00 0.00 H new ATOM 0 HE3 LYS A 17 -4.374 17.238 -3.168 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 -5.726 19.216 -3.055 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 -6.659 17.852 -2.663 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 -6.127 18.897 -1.436 1.00 0.00 H new ATOM 285 N PHE A 18 -2.378 11.375 0.240 1.00 0.00 N ATOM 286 CA PHE A 18 -2.580 10.109 0.896 1.00 0.00 C ATOM 287 C PHE A 18 -1.470 9.149 0.534 1.00 0.00 C ATOM 288 O PHE A 18 -1.068 9.062 -0.628 1.00 0.00 O ATOM 289 CB PHE A 18 -3.915 9.466 0.463 1.00 0.00 C ATOM 290 CG PHE A 18 -5.159 10.255 0.773 1.00 0.00 C ATOM 291 CD1 PHE A 18 -5.636 11.196 -0.122 1.00 0.00 C ATOM 292 CD2 PHE A 18 -5.860 10.044 1.950 1.00 0.00 C ATOM 293 CE1 PHE A 18 -6.779 11.912 0.141 1.00 0.00 C ATOM 294 CE2 PHE A 18 -7.008 10.759 2.222 1.00 0.00 C ATOM 295 CZ PHE A 18 -7.470 11.695 1.317 1.00 0.00 C ATOM 0 H PHE A 18 -2.125 11.302 -0.745 1.00 0.00 H new ATOM 0 HA PHE A 18 -2.591 10.299 1.969 1.00 0.00 H new ATOM 0 HB2 PHE A 18 -3.879 9.290 -0.612 1.00 0.00 H new ATOM 0 HB3 PHE A 18 -3.998 8.491 0.943 1.00 0.00 H new ATOM 0 HD1 PHE A 18 -5.101 11.371 -1.044 1.00 0.00 H new ATOM 0 HD2 PHE A 18 -5.504 9.313 2.661 1.00 0.00 H new ATOM 0 HE1 PHE A 18 -7.136 12.642 -0.570 1.00 0.00 H new ATOM 0 HE2 PHE A 18 -7.546 10.587 3.143 1.00 0.00 H new ATOM 0 HZ PHE A 18 -8.369 12.255 1.528 1.00 0.00 H new ATOM 305 N CYS A 19 -0.979 8.464 1.497 1.00 0.00 N ATOM 306 CA CYS A 19 -0.074 7.384 1.267 1.00 0.00 C ATOM 307 C CYS A 19 -0.903 6.135 1.411 1.00 0.00 C ATOM 308 O CYS A 19 -1.748 6.065 2.302 1.00 0.00 O ATOM 309 CB CYS A 19 1.071 7.398 2.282 1.00 0.00 C ATOM 310 SG CYS A 19 2.061 8.931 2.259 1.00 0.00 S ATOM 0 H CYS A 19 -1.191 8.632 2.480 1.00 0.00 H new ATOM 0 HA CYS A 19 0.392 7.452 0.284 1.00 0.00 H new ATOM 0 HB2 CYS A 19 0.659 7.258 3.281 1.00 0.00 H new ATOM 0 HB3 CYS A 19 1.727 6.550 2.086 1.00 0.00 H new ATOM 315 N TYR A 20 -0.740 5.191 0.542 1.00 0.00 N ATOM 316 CA TYR A 20 -1.563 4.024 0.605 1.00 0.00 C ATOM 317 C TYR A 20 -0.740 2.786 0.782 1.00 0.00 C ATOM 318 O TYR A 20 0.407 2.710 0.333 1.00 0.00 O ATOM 319 CB TYR A 20 -2.501 3.892 -0.629 1.00 0.00 C ATOM 320 CG TYR A 20 -1.805 3.662 -1.967 1.00 0.00 C ATOM 321 CD1 TYR A 20 -1.523 2.376 -2.418 1.00 0.00 C ATOM 322 CD2 TYR A 20 -1.438 4.722 -2.771 1.00 0.00 C ATOM 323 CE1 TYR A 20 -0.891 2.161 -3.624 1.00 0.00 C ATOM 324 CE2 TYR A 20 -0.806 4.515 -3.983 1.00 0.00 C ATOM 325 CZ TYR A 20 -0.537 3.236 -4.401 1.00 0.00 C ATOM 326 OH TYR A 20 0.101 3.034 -5.595 1.00 0.00 O ATOM 0 H TYR A 20 -0.053 5.202 -0.212 1.00 0.00 H new ATOM 0 HA TYR A 20 -2.200 4.140 1.482 1.00 0.00 H new ATOM 0 HB2 TYR A 20 -3.190 3.066 -0.452 1.00 0.00 H new ATOM 0 HB3 TYR A 20 -3.102 4.798 -0.704 1.00 0.00 H new ATOM 0 HD1 TYR A 20 -1.805 1.529 -1.810 1.00 0.00 H new ATOM 0 HD2 TYR A 20 -1.648 5.731 -2.448 1.00 0.00 H new ATOM 0 HE1 TYR A 20 -0.676 1.156 -3.955 1.00 0.00 H new ATOM 0 HE2 TYR A 20 -0.525 5.357 -4.599 1.00 0.00 H new ATOM 0 HH TYR A 20 0.280 3.898 -6.021 1.00 0.00 H new ATOM 336 N HIS A 21 -1.304 1.867 1.469 1.00 0.00 N ATOM 337 CA HIS A 21 -0.770 0.567 1.635 1.00 0.00 C ATOM 338 C HIS A 21 -1.787 -0.399 1.084 1.00 0.00 C ATOM 339 O HIS A 21 -2.825 -0.640 1.699 1.00 0.00 O ATOM 340 CB HIS A 21 -0.465 0.281 3.134 1.00 0.00 C ATOM 341 CG HIS A 21 -0.078 -1.151 3.469 1.00 0.00 C ATOM 342 ND1 HIS A 21 0.463 -2.137 2.697 1.00 0.00 N flip ATOM 343 CD2 HIS A 21 -0.256 -1.711 4.711 1.00 0.00 C flip ATOM 344 CE1 HIS A 21 0.608 -3.288 3.457 1.00 0.00 C flip ATOM 345 NE2 HIS A 21 0.158 -2.978 4.662 1.00 0.00 N flip ATOM 0 H HIS A 21 -2.191 2.005 1.954 1.00 0.00 H new ATOM 0 HA HIS A 21 0.176 0.463 1.104 1.00 0.00 H new ATOM 0 HB2 HIS A 21 0.343 0.940 3.453 1.00 0.00 H new ATOM 0 HB3 HIS A 21 -1.344 0.547 3.721 1.00 0.00 H new ATOM 0 HD2 HIS A 21 -0.662 -1.211 5.578 1.00 0.00 H new ATOM 0 HE1 HIS A 21 1.005 -4.239 3.133 1.00 0.00 H new ATOM 0 HE2 HIS A 21 0.131 -3.624 5.451 1.00 0.00 H new ATOM 353 N ASN A 22 -1.532 -0.883 -0.091 1.00 0.00 N ATOM 354 CA ASN A 22 -2.394 -1.854 -0.688 1.00 0.00 C ATOM 355 C ASN A 22 -1.722 -3.187 -0.595 1.00 0.00 C ATOM 356 O ASN A 22 -0.752 -3.469 -1.316 1.00 0.00 O ATOM 357 CB ASN A 22 -2.716 -1.525 -2.155 1.00 0.00 C ATOM 358 CG ASN A 22 -3.716 -2.507 -2.763 1.00 0.00 C ATOM 359 OD1 ASN A 22 -4.921 -2.284 -2.714 1.00 0.00 O ATOM 360 ND2 ASN A 22 -3.238 -3.593 -3.321 1.00 0.00 N ATOM 0 H ASN A 22 -0.727 -0.619 -0.660 1.00 0.00 H new ATOM 0 HA ASN A 22 -3.344 -1.856 -0.154 1.00 0.00 H new ATOM 0 HB2 ASN A 22 -3.118 -0.514 -2.218 1.00 0.00 H new ATOM 0 HB3 ASN A 22 -1.796 -1.539 -2.739 1.00 0.00 H new ATOM 0 HD21 ASN A 22 -3.873 -4.279 -3.729 1.00 0.00 H new ATOM 0 HD22 ASN A 22 -2.231 -3.752 -3.347 1.00 0.00 H new ATOM 367 N THR A 23 -2.163 -3.961 0.315 1.00 0.00 N ATOM 368 CA THR A 23 -1.640 -5.265 0.497 1.00 0.00 C ATOM 369 C THR A 23 -2.631 -6.264 -0.122 1.00 0.00 C ATOM 370 O THR A 23 -3.475 -5.886 -0.954 1.00 0.00 O ATOM 371 CB THR A 23 -1.381 -5.537 2.025 1.00 0.00 C ATOM 372 OG1 THR A 23 -0.826 -6.854 2.249 1.00 0.00 O ATOM 373 CG2 THR A 23 -2.649 -5.352 2.854 1.00 0.00 C ATOM 0 H THR A 23 -2.907 -3.710 0.966 1.00 0.00 H new ATOM 0 HA THR A 23 -0.677 -5.376 -0.002 1.00 0.00 H new ATOM 0 HB THR A 23 -0.648 -4.799 2.352 1.00 0.00 H new ATOM 0 HG1 THR A 23 -1.482 -7.410 2.719 1.00 0.00 H new ATOM 0 HG21 THR A 23 -2.430 -5.549 3.903 1.00 0.00 H new ATOM 0 HG22 THR A 23 -3.010 -4.329 2.744 1.00 0.00 H new ATOM 0 HG23 THR A 23 -3.415 -6.046 2.507 1.00 0.00 H new ATOM 381 N GLY A 24 -2.505 -7.490 0.234 1.00 0.00 N ATOM 382 CA GLY A 24 -3.386 -8.496 -0.232 1.00 0.00 C ATOM 383 C GLY A 24 -3.519 -9.549 0.800 1.00 0.00 C ATOM 384 O GLY A 24 -4.183 -9.363 1.814 1.00 0.00 O ATOM 0 H GLY A 24 -1.778 -7.827 0.865 1.00 0.00 H new ATOM 0 HA2 GLY A 24 -4.362 -8.065 -0.456 1.00 0.00 H new ATOM 0 HA3 GLY A 24 -3.007 -8.926 -1.159 1.00 0.00 H new ATOM 388 N MET A 25 -2.853 -10.625 0.578 1.00 0.00 N ATOM 389 CA MET A 25 -2.825 -11.724 1.494 1.00 0.00 C ATOM 390 C MET A 25 -1.369 -12.051 1.728 1.00 0.00 C ATOM 391 O MET A 25 -0.527 -11.637 0.919 1.00 0.00 O ATOM 392 CB MET A 25 -3.562 -12.935 0.892 1.00 0.00 C ATOM 393 CG MET A 25 -5.045 -12.702 0.645 1.00 0.00 C ATOM 394 SD MET A 25 -5.886 -14.144 -0.041 1.00 0.00 S ATOM 395 CE MET A 25 -7.563 -13.504 -0.158 1.00 0.00 C ATOM 0 H MET A 25 -2.297 -10.776 -0.264 1.00 0.00 H new ATOM 0 HA MET A 25 -3.323 -11.473 2.431 1.00 0.00 H new ATOM 0 HB2 MET A 25 -3.086 -13.204 -0.051 1.00 0.00 H new ATOM 0 HB3 MET A 25 -3.446 -13.787 1.562 1.00 0.00 H new ATOM 0 HG2 MET A 25 -5.524 -12.423 1.584 1.00 0.00 H new ATOM 0 HG3 MET A 25 -5.165 -11.860 -0.037 1.00 0.00 H new ATOM 0 HE1 MET A 25 -8.218 -14.273 -0.566 1.00 0.00 H new ATOM 0 HE2 MET A 25 -7.913 -13.218 0.834 1.00 0.00 H new ATOM 0 HE3 MET A 25 -7.575 -12.632 -0.812 1.00 0.00 H new ATOM 405 N PRO A 26 -1.012 -12.706 2.836 1.00 0.00 N ATOM 406 CA PRO A 26 0.366 -13.118 3.063 1.00 0.00 C ATOM 407 C PRO A 26 0.763 -14.200 2.067 1.00 0.00 C ATOM 408 O PRO A 26 0.325 -15.351 2.161 1.00 0.00 O ATOM 409 CB PRO A 26 0.358 -13.668 4.492 1.00 0.00 C ATOM 410 CG PRO A 26 -1.064 -14.045 4.742 1.00 0.00 C ATOM 411 CD PRO A 26 -1.891 -13.066 3.964 1.00 0.00 C ATOM 0 HA PRO A 26 1.080 -12.305 2.935 1.00 0.00 H new ATOM 0 HB2 PRO A 26 1.019 -14.529 4.589 1.00 0.00 H new ATOM 0 HB3 PRO A 26 0.701 -12.920 5.207 1.00 0.00 H new ATOM 0 HG2 PRO A 26 -1.260 -15.067 4.417 1.00 0.00 H new ATOM 0 HG3 PRO A 26 -1.300 -13.997 5.805 1.00 0.00 H new ATOM 0 HD2 PRO A 26 -2.825 -13.511 3.621 1.00 0.00 H new ATOM 0 HD3 PRO A 26 -2.154 -12.195 4.564 1.00 0.00 H new ATOM 419 N PHE A 27 1.547 -13.821 1.110 1.00 0.00 N ATOM 420 CA PHE A 27 1.952 -14.719 0.078 1.00 0.00 C ATOM 421 C PHE A 27 3.235 -15.400 0.460 1.00 0.00 C ATOM 422 O PHE A 27 4.107 -14.807 1.115 1.00 0.00 O ATOM 423 CB PHE A 27 2.075 -14.008 -1.271 1.00 0.00 C ATOM 424 CG PHE A 27 0.801 -13.353 -1.744 1.00 0.00 C ATOM 425 CD1 PHE A 27 -0.398 -14.048 -1.753 1.00 0.00 C ATOM 426 CD2 PHE A 27 0.802 -12.036 -2.167 1.00 0.00 C ATOM 427 CE1 PHE A 27 -1.563 -13.442 -2.176 1.00 0.00 C ATOM 428 CE2 PHE A 27 -0.364 -11.426 -2.592 1.00 0.00 C ATOM 429 CZ PHE A 27 -1.546 -12.130 -2.597 1.00 0.00 C ATOM 0 H PHE A 27 1.925 -12.878 1.022 1.00 0.00 H new ATOM 0 HA PHE A 27 1.180 -15.480 -0.036 1.00 0.00 H new ATOM 0 HB2 PHE A 27 2.855 -13.250 -1.200 1.00 0.00 H new ATOM 0 HB3 PHE A 27 2.399 -14.729 -2.021 1.00 0.00 H new ATOM 0 HD1 PHE A 27 -0.421 -15.077 -1.425 1.00 0.00 H new ATOM 0 HD2 PHE A 27 1.726 -11.477 -2.165 1.00 0.00 H new ATOM 0 HE1 PHE A 27 -2.490 -13.997 -2.177 1.00 0.00 H new ATOM 0 HE2 PHE A 27 -0.347 -10.397 -2.920 1.00 0.00 H new ATOM 0 HZ PHE A 27 -2.458 -11.656 -2.930 1.00 0.00 H new ATOM 439 N ARG A 28 3.342 -16.634 0.091 1.00 0.00 N ATOM 440 CA ARG A 28 4.473 -17.441 0.439 1.00 0.00 C ATOM 441 C ARG A 28 5.624 -17.097 -0.472 1.00 0.00 C ATOM 442 O ARG A 28 5.505 -17.223 -1.695 1.00 0.00 O ATOM 443 CB ARG A 28 4.118 -18.926 0.321 1.00 0.00 C ATOM 444 CG ARG A 28 2.826 -19.312 1.042 1.00 0.00 C ATOM 445 CD ARG A 28 2.850 -18.902 2.502 1.00 0.00 C ATOM 446 NE ARG A 28 1.580 -19.191 3.171 1.00 0.00 N ATOM 447 CZ ARG A 28 1.078 -18.480 4.195 1.00 0.00 C ATOM 448 NH1 ARG A 28 1.714 -17.411 4.652 1.00 0.00 N ATOM 449 NH2 ARG A 28 -0.071 -18.836 4.744 1.00 0.00 N ATOM 0 H ARG A 28 2.640 -17.119 -0.467 1.00 0.00 H new ATOM 0 HA ARG A 28 4.761 -17.242 1.471 1.00 0.00 H new ATOM 0 HB2 ARG A 28 4.025 -19.185 -0.734 1.00 0.00 H new ATOM 0 HB3 ARG A 28 4.939 -19.519 0.724 1.00 0.00 H new ATOM 0 HG2 ARG A 28 1.978 -18.840 0.546 1.00 0.00 H new ATOM 0 HG3 ARG A 28 2.678 -20.389 0.970 1.00 0.00 H new ATOM 0 HD2 ARG A 28 3.657 -19.427 3.013 1.00 0.00 H new ATOM 0 HD3 ARG A 28 3.065 -17.836 2.576 1.00 0.00 H new ATOM 0 HE ARG A 28 1.038 -19.988 2.836 1.00 0.00 H new ATOM 0 HH11 ARG A 28 2.594 -17.120 4.226 1.00 0.00 H new ATOM 0 HH12 ARG A 28 1.324 -16.879 5.430 1.00 0.00 H new ATOM 0 HH21 ARG A 28 -0.575 -19.649 4.390 1.00 0.00 H new ATOM 0 HH22 ARG A 28 -0.453 -18.297 5.521 1.00 0.00 H new ATOM 463 N ASN A 29 6.709 -16.602 0.123 1.00 0.00 N ATOM 464 CA ASN A 29 7.939 -16.203 -0.600 1.00 0.00 C ATOM 465 C ASN A 29 7.697 -15.007 -1.504 1.00 0.00 C ATOM 466 O ASN A 29 8.487 -14.713 -2.404 1.00 0.00 O ATOM 467 CB ASN A 29 8.550 -17.376 -1.402 1.00 0.00 C ATOM 468 CG ASN A 29 9.145 -18.456 -0.521 1.00 0.00 C ATOM 469 OD1 ASN A 29 9.623 -18.184 0.571 1.00 0.00 O ATOM 470 ND2 ASN A 29 9.131 -19.675 -0.986 1.00 0.00 N ATOM 0 H ASN A 29 6.770 -16.461 1.131 1.00 0.00 H new ATOM 0 HA ASN A 29 8.662 -15.911 0.161 1.00 0.00 H new ATOM 0 HB2 ASN A 29 7.779 -17.816 -2.034 1.00 0.00 H new ATOM 0 HB3 ASN A 29 9.324 -16.990 -2.065 1.00 0.00 H new ATOM 0 HD21 ASN A 29 9.527 -20.436 -0.434 1.00 0.00 H new ATOM 0 HD22 ASN A 29 8.724 -19.867 -1.901 1.00 0.00 H new ATOM 477 N LEU A 30 6.636 -14.294 -1.242 1.00 0.00 N ATOM 478 CA LEU A 30 6.277 -13.141 -2.014 1.00 0.00 C ATOM 479 C LEU A 30 5.642 -12.114 -1.120 1.00 0.00 C ATOM 480 O LEU A 30 4.776 -12.438 -0.319 1.00 0.00 O ATOM 481 CB LEU A 30 5.284 -13.515 -3.128 1.00 0.00 C ATOM 482 CG LEU A 30 4.717 -12.337 -3.937 1.00 0.00 C ATOM 483 CD1 LEU A 30 5.801 -11.640 -4.737 1.00 0.00 C ATOM 484 CD2 LEU A 30 3.576 -12.780 -4.832 1.00 0.00 C ATOM 0 H LEU A 30 5.992 -14.501 -0.479 1.00 0.00 H new ATOM 0 HA LEU A 30 7.182 -12.738 -2.468 1.00 0.00 H new ATOM 0 HB2 LEU A 30 5.779 -14.200 -3.816 1.00 0.00 H new ATOM 0 HB3 LEU A 30 4.452 -14.059 -2.681 1.00 0.00 H new ATOM 0 HG LEU A 30 4.318 -11.615 -3.224 1.00 0.00 H new ATOM 0 HD11 LEU A 30 5.365 -10.813 -5.297 1.00 0.00 H new ATOM 0 HD12 LEU A 30 6.564 -11.257 -4.059 1.00 0.00 H new ATOM 0 HD13 LEU A 30 6.254 -12.349 -5.431 1.00 0.00 H new ATOM 0 HD21 LEU A 30 3.198 -11.924 -5.390 1.00 0.00 H new ATOM 0 HD22 LEU A 30 3.933 -13.538 -5.529 1.00 0.00 H new ATOM 0 HD23 LEU A 30 2.775 -13.197 -4.221 1.00 0.00 H new ATOM 496 N LYS A 31 6.077 -10.901 -1.228 1.00 0.00 N ATOM 497 CA LYS A 31 5.461 -9.829 -0.518 1.00 0.00 C ATOM 498 C LYS A 31 4.899 -8.846 -1.496 1.00 0.00 C ATOM 499 O LYS A 31 5.644 -8.137 -2.173 1.00 0.00 O ATOM 500 CB LYS A 31 6.428 -9.147 0.456 1.00 0.00 C ATOM 501 CG LYS A 31 6.781 -9.989 1.670 1.00 0.00 C ATOM 502 CD LYS A 31 7.738 -9.258 2.592 1.00 0.00 C ATOM 503 CE LYS A 31 7.972 -10.033 3.882 1.00 0.00 C ATOM 504 NZ LYS A 31 6.719 -10.207 4.661 1.00 0.00 N ATOM 0 H LYS A 31 6.868 -10.626 -1.810 1.00 0.00 H new ATOM 0 HA LYS A 31 4.654 -10.240 0.088 1.00 0.00 H new ATOM 0 HB2 LYS A 31 7.345 -8.894 -0.076 1.00 0.00 H new ATOM 0 HB3 LYS A 31 5.986 -8.209 0.793 1.00 0.00 H new ATOM 0 HG2 LYS A 31 5.872 -10.244 2.215 1.00 0.00 H new ATOM 0 HG3 LYS A 31 7.231 -10.927 1.345 1.00 0.00 H new ATOM 0 HD2 LYS A 31 8.689 -9.103 2.082 1.00 0.00 H new ATOM 0 HD3 LYS A 31 7.337 -8.272 2.826 1.00 0.00 H new ATOM 0 HE2 LYS A 31 8.391 -11.011 3.646 1.00 0.00 H new ATOM 0 HE3 LYS A 31 8.708 -9.509 4.491 1.00 0.00 H new ATOM 0 HZ1 LYS A 31 6.885 -9.936 5.651 1.00 0.00 H new ATOM 0 HZ2 LYS A 31 5.973 -9.605 4.258 1.00 0.00 H new ATOM 0 HZ3 LYS A 31 6.420 -11.202 4.620 1.00 0.00 H new ATOM 518 N LEU A 32 3.596 -8.840 -1.625 1.00 0.00 N ATOM 519 CA LEU A 32 2.961 -7.898 -2.494 1.00 0.00 C ATOM 520 C LEU A 32 2.851 -6.583 -1.764 1.00 0.00 C ATOM 521 O LEU A 32 2.061 -6.431 -0.823 1.00 0.00 O ATOM 522 CB LEU A 32 1.589 -8.395 -2.962 1.00 0.00 C ATOM 523 CG LEU A 32 0.808 -7.438 -3.881 1.00 0.00 C ATOM 524 CD1 LEU A 32 1.563 -7.184 -5.178 1.00 0.00 C ATOM 525 CD2 LEU A 32 -0.582 -7.979 -4.166 1.00 0.00 C ATOM 0 H LEU A 32 2.962 -9.475 -1.140 1.00 0.00 H new ATOM 0 HA LEU A 32 3.562 -7.771 -3.395 1.00 0.00 H new ATOM 0 HB2 LEU A 32 1.725 -9.341 -3.486 1.00 0.00 H new ATOM 0 HB3 LEU A 32 0.979 -8.603 -2.083 1.00 0.00 H new ATOM 0 HG LEU A 32 0.705 -6.486 -3.361 1.00 0.00 H new ATOM 0 HD11 LEU A 32 0.987 -6.505 -5.807 1.00 0.00 H new ATOM 0 HD12 LEU A 32 2.532 -6.738 -4.954 1.00 0.00 H new ATOM 0 HD13 LEU A 32 1.711 -8.127 -5.703 1.00 0.00 H new ATOM 0 HD21 LEU A 32 -1.116 -7.287 -4.817 1.00 0.00 H new ATOM 0 HD22 LEU A 32 -0.501 -8.949 -4.656 1.00 0.00 H new ATOM 0 HD23 LEU A 32 -1.128 -8.090 -3.229 1.00 0.00 H new ATOM 537 N ILE A 33 3.668 -5.672 -2.162 1.00 0.00 N ATOM 538 CA ILE A 33 3.738 -4.384 -1.563 1.00 0.00 C ATOM 539 C ILE A 33 3.320 -3.329 -2.552 1.00 0.00 C ATOM 540 O ILE A 33 4.089 -2.914 -3.419 1.00 0.00 O ATOM 541 CB ILE A 33 5.173 -4.102 -0.974 1.00 0.00 C ATOM 542 CG1 ILE A 33 5.425 -4.972 0.267 1.00 0.00 C ATOM 543 CG2 ILE A 33 5.412 -2.623 -0.644 1.00 0.00 C ATOM 544 CD1 ILE A 33 4.454 -4.700 1.410 1.00 0.00 C ATOM 0 H ILE A 33 4.323 -5.804 -2.933 1.00 0.00 H new ATOM 0 HA ILE A 33 3.043 -4.353 -0.724 1.00 0.00 H new ATOM 0 HB ILE A 33 5.884 -4.366 -1.756 1.00 0.00 H new ATOM 0 HG12 ILE A 33 5.355 -6.022 -0.016 1.00 0.00 H new ATOM 0 HG13 ILE A 33 6.443 -4.803 0.618 1.00 0.00 H new ATOM 0 HG21 ILE A 33 6.418 -2.498 -0.243 1.00 0.00 H new ATOM 0 HG22 ILE A 33 5.306 -2.026 -1.550 1.00 0.00 H new ATOM 0 HG23 ILE A 33 4.683 -2.293 0.096 1.00 0.00 H new ATOM 0 HD11 ILE A 33 4.692 -5.350 2.252 1.00 0.00 H new ATOM 0 HD12 ILE A 33 4.540 -3.659 1.720 1.00 0.00 H new ATOM 0 HD13 ILE A 33 3.435 -4.897 1.076 1.00 0.00 H new ATOM 556 N LEU A 34 2.082 -2.948 -2.473 1.00 0.00 N ATOM 557 CA LEU A 34 1.597 -1.866 -3.258 1.00 0.00 C ATOM 558 C LEU A 34 1.397 -0.690 -2.355 1.00 0.00 C ATOM 559 O LEU A 34 0.291 -0.259 -2.093 1.00 0.00 O ATOM 560 CB LEU A 34 0.321 -2.221 -4.025 1.00 0.00 C ATOM 561 CG LEU A 34 0.437 -3.321 -5.072 1.00 0.00 C ATOM 562 CD1 LEU A 34 -0.893 -3.538 -5.759 1.00 0.00 C ATOM 563 CD2 LEU A 34 1.516 -3.004 -6.090 1.00 0.00 C ATOM 0 H LEU A 34 1.386 -3.379 -1.864 1.00 0.00 H new ATOM 0 HA LEU A 34 2.332 -1.623 -4.026 1.00 0.00 H new ATOM 0 HB2 LEU A 34 -0.439 -2.518 -3.302 1.00 0.00 H new ATOM 0 HB3 LEU A 34 -0.042 -1.319 -4.518 1.00 0.00 H new ATOM 0 HG LEU A 34 0.722 -4.241 -4.561 1.00 0.00 H new ATOM 0 HD11 LEU A 34 -0.793 -4.327 -6.504 1.00 0.00 H new ATOM 0 HD12 LEU A 34 -1.641 -3.828 -5.021 1.00 0.00 H new ATOM 0 HD13 LEU A 34 -1.205 -2.615 -6.248 1.00 0.00 H new ATOM 0 HD21 LEU A 34 1.573 -3.809 -6.823 1.00 0.00 H new ATOM 0 HD22 LEU A 34 1.275 -2.069 -6.596 1.00 0.00 H new ATOM 0 HD23 LEU A 34 2.476 -2.906 -5.584 1.00 0.00 H new ATOM 575 N GLN A 35 2.473 -0.267 -1.769 1.00 0.00 N ATOM 576 CA GLN A 35 2.459 0.884 -0.929 1.00 0.00 C ATOM 577 C GLN A 35 2.932 2.044 -1.741 1.00 0.00 C ATOM 578 O GLN A 35 4.011 1.992 -2.305 1.00 0.00 O ATOM 579 CB GLN A 35 3.369 0.699 0.271 1.00 0.00 C ATOM 580 CG GLN A 35 3.026 -0.479 1.145 1.00 0.00 C ATOM 581 CD GLN A 35 3.905 -0.578 2.377 1.00 0.00 C ATOM 582 OE1 GLN A 35 5.105 -0.060 2.304 1.00 0.00 O flip ATOM 583 NE2 GLN A 35 3.489 -1.095 3.396 1.00 0.00 N flip ATOM 0 H GLN A 35 3.386 -0.712 -1.861 1.00 0.00 H new ATOM 0 HA GLN A 35 1.449 1.050 -0.555 1.00 0.00 H new ATOM 0 HB2 GLN A 35 4.394 0.586 -0.082 1.00 0.00 H new ATOM 0 HB3 GLN A 35 3.338 1.605 0.877 1.00 0.00 H new ATOM 0 HG2 GLN A 35 1.983 -0.404 1.454 1.00 0.00 H new ATOM 0 HG3 GLN A 35 3.121 -1.396 0.563 1.00 0.00 H new ATOM 0 HE21 GLN A 35 2.549 -1.490 3.420 1.00 0.00 H new ATOM 0 HE22 GLN A 35 4.080 -1.134 4.226 1.00 0.00 H new ATOM 592 N GLY A 36 2.122 3.031 -1.878 1.00 0.00 N ATOM 593 CA GLY A 36 2.515 4.169 -2.638 1.00 0.00 C ATOM 594 C GLY A 36 1.958 5.434 -2.101 1.00 0.00 C ATOM 595 O GLY A 36 1.503 5.485 -0.964 1.00 0.00 O ATOM 0 H GLY A 36 1.185 3.077 -1.477 1.00 0.00 H new ATOM 0 HA2 GLY A 36 3.603 4.233 -2.653 1.00 0.00 H new ATOM 0 HA3 GLY A 36 2.189 4.042 -3.670 1.00 0.00 H new ATOM 599 N CYS A 37 1.986 6.448 -2.909 1.00 0.00 N ATOM 600 CA CYS A 37 1.368 7.697 -2.586 1.00 0.00 C ATOM 601 C CYS A 37 0.360 8.012 -3.662 1.00 0.00 C ATOM 602 O CYS A 37 0.611 7.788 -4.851 1.00 0.00 O ATOM 603 CB CYS A 37 2.385 8.834 -2.426 1.00 0.00 C ATOM 604 SG CYS A 37 3.594 8.584 -1.086 1.00 0.00 S ATOM 0 H CYS A 37 2.443 6.432 -3.821 1.00 0.00 H new ATOM 0 HA CYS A 37 0.874 7.608 -1.619 1.00 0.00 H new ATOM 0 HB2 CYS A 37 2.924 8.958 -3.366 1.00 0.00 H new ATOM 0 HB3 CYS A 37 1.846 9.763 -2.243 1.00 0.00 H new ATOM 609 N SER A 38 -0.772 8.482 -3.261 1.00 0.00 N ATOM 610 CA SER A 38 -1.840 8.752 -4.161 1.00 0.00 C ATOM 611 C SER A 38 -2.424 10.121 -3.855 1.00 0.00 C ATOM 612 O SER A 38 -2.252 10.659 -2.746 1.00 0.00 O ATOM 613 CB SER A 38 -2.906 7.643 -4.027 1.00 0.00 C ATOM 614 OG SER A 38 -4.006 7.834 -4.900 1.00 0.00 O ATOM 0 H SER A 38 -0.984 8.692 -2.286 1.00 0.00 H new ATOM 0 HA SER A 38 -1.478 8.760 -5.189 1.00 0.00 H new ATOM 0 HB2 SER A 38 -2.447 6.676 -4.234 1.00 0.00 H new ATOM 0 HB3 SER A 38 -3.265 7.612 -2.998 1.00 0.00 H new ATOM 0 HG SER A 38 -4.790 8.111 -4.382 1.00 0.00 H new ATOM 620 N SER A 39 -3.066 10.696 -4.827 1.00 0.00 N ATOM 621 CA SER A 39 -3.694 11.955 -4.663 1.00 0.00 C ATOM 622 C SER A 39 -5.053 11.749 -3.990 1.00 0.00 C ATOM 623 O SER A 39 -5.409 12.476 -3.063 1.00 0.00 O ATOM 624 CB SER A 39 -3.799 12.666 -6.025 1.00 0.00 C ATOM 625 OG SER A 39 -4.347 13.979 -5.905 1.00 0.00 O ATOM 0 H SER A 39 -3.165 10.295 -5.760 1.00 0.00 H new ATOM 0 HA SER A 39 -3.102 12.603 -4.016 1.00 0.00 H new ATOM 0 HB2 SER A 39 -2.810 12.727 -6.479 1.00 0.00 H new ATOM 0 HB3 SER A 39 -4.422 12.074 -6.696 1.00 0.00 H new ATOM 0 HG SER A 39 -3.813 14.499 -5.269 1.00 0.00 H new ATOM 631 N SER A 40 -5.781 10.746 -4.431 1.00 0.00 N ATOM 632 CA SER A 40 -7.048 10.400 -3.835 1.00 0.00 C ATOM 633 C SER A 40 -6.883 9.133 -3.001 1.00 0.00 C ATOM 634 O SER A 40 -5.785 8.565 -2.942 1.00 0.00 O ATOM 635 CB SER A 40 -8.069 10.169 -4.938 1.00 0.00 C ATOM 636 OG SER A 40 -7.597 9.202 -5.865 1.00 0.00 O ATOM 0 H SER A 40 -5.509 10.149 -5.212 1.00 0.00 H new ATOM 0 HA SER A 40 -7.391 11.209 -3.190 1.00 0.00 H new ATOM 0 HB2 SER A 40 -9.011 9.834 -4.504 1.00 0.00 H new ATOM 0 HB3 SER A 40 -8.272 11.107 -5.455 1.00 0.00 H new ATOM 0 HG SER A 40 -8.268 9.066 -6.566 1.00 0.00 H new ATOM 642 N CYS A 41 -7.932 8.693 -2.372 1.00 0.00 N ATOM 643 CA CYS A 41 -7.891 7.477 -1.616 1.00 0.00 C ATOM 644 C CYS A 41 -8.893 6.482 -2.143 1.00 0.00 C ATOM 645 O CYS A 41 -10.076 6.811 -2.314 1.00 0.00 O ATOM 646 CB CYS A 41 -8.170 7.739 -0.131 1.00 0.00 C ATOM 647 SG CYS A 41 -8.421 6.210 0.846 1.00 0.00 S ATOM 0 H CYS A 41 -8.836 9.164 -2.368 1.00 0.00 H new ATOM 0 HA CYS A 41 -6.887 7.065 -1.720 1.00 0.00 H new ATOM 0 HB2 CYS A 41 -7.337 8.299 0.294 1.00 0.00 H new ATOM 0 HB3 CYS A 41 -9.056 8.368 -0.041 1.00 0.00 H new ATOM 652 N SER A 42 -8.428 5.287 -2.447 1.00 0.00 N ATOM 653 CA SER A 42 -9.306 4.206 -2.767 1.00 0.00 C ATOM 654 C SER A 42 -9.777 3.631 -1.434 1.00 0.00 C ATOM 655 O SER A 42 -9.142 2.726 -0.857 1.00 0.00 O ATOM 656 CB SER A 42 -8.578 3.148 -3.593 1.00 0.00 C ATOM 657 OG SER A 42 -7.940 3.743 -4.721 1.00 0.00 O ATOM 0 H SER A 42 -7.436 5.050 -2.476 1.00 0.00 H new ATOM 0 HA SER A 42 -10.151 4.544 -3.367 1.00 0.00 H new ATOM 0 HB2 SER A 42 -7.837 2.642 -2.974 1.00 0.00 H new ATOM 0 HB3 SER A 42 -9.286 2.389 -3.927 1.00 0.00 H new ATOM 0 HG SER A 42 -7.477 3.051 -5.238 1.00 0.00 H new ATOM 663 N GLU A 43 -10.815 4.239 -0.909 1.00 0.00 N ATOM 664 CA GLU A 43 -11.319 3.943 0.408 1.00 0.00 C ATOM 665 C GLU A 43 -11.917 2.558 0.515 1.00 0.00 C ATOM 666 O GLU A 43 -13.036 2.283 0.083 1.00 0.00 O ATOM 667 CB GLU A 43 -12.244 5.049 0.907 1.00 0.00 C ATOM 668 CG GLU A 43 -13.356 5.393 -0.038 1.00 0.00 C ATOM 669 CD GLU A 43 -14.151 6.581 0.426 1.00 0.00 C ATOM 670 OE1 GLU A 43 -13.696 7.728 0.229 1.00 0.00 O ATOM 671 OE2 GLU A 43 -15.245 6.399 0.992 1.00 0.00 O ATOM 0 H GLU A 43 -11.341 4.965 -1.395 1.00 0.00 H new ATOM 0 HA GLU A 43 -10.465 3.924 1.085 1.00 0.00 H new ATOM 0 HB2 GLU A 43 -12.674 4.745 1.861 1.00 0.00 H new ATOM 0 HB3 GLU A 43 -11.652 5.945 1.095 1.00 0.00 H new ATOM 0 HG2 GLU A 43 -12.941 5.599 -1.025 1.00 0.00 H new ATOM 0 HG3 GLU A 43 -14.019 4.534 -0.144 1.00 0.00 H new ATOM 678 N THR A 44 -11.120 1.708 1.049 1.00 0.00 N ATOM 679 CA THR A 44 -11.397 0.324 1.265 1.00 0.00 C ATOM 680 C THR A 44 -10.635 -0.093 2.518 1.00 0.00 C ATOM 681 O THR A 44 -9.876 0.715 3.066 1.00 0.00 O ATOM 682 CB THR A 44 -10.932 -0.527 0.055 1.00 0.00 C ATOM 683 OG1 THR A 44 -9.629 -0.095 -0.372 1.00 0.00 O ATOM 684 CG2 THR A 44 -11.899 -0.451 -1.117 1.00 0.00 C ATOM 0 H THR A 44 -10.189 1.973 1.372 1.00 0.00 H new ATOM 0 HA THR A 44 -12.469 0.165 1.383 1.00 0.00 H new ATOM 0 HB THR A 44 -10.898 -1.565 0.386 1.00 0.00 H new ATOM 0 HG1 THR A 44 -9.666 0.850 -0.630 1.00 0.00 H new ATOM 0 HG21 THR A 44 -11.526 -1.065 -1.937 1.00 0.00 H new ATOM 0 HG22 THR A 44 -12.877 -0.817 -0.806 1.00 0.00 H new ATOM 0 HG23 THR A 44 -11.988 0.583 -1.449 1.00 0.00 H new ATOM 692 N GLU A 45 -10.808 -1.312 2.961 1.00 0.00 N ATOM 693 CA GLU A 45 -10.155 -1.763 4.169 1.00 0.00 C ATOM 694 C GLU A 45 -8.784 -2.370 3.857 1.00 0.00 C ATOM 695 O GLU A 45 -7.847 -2.272 4.656 1.00 0.00 O ATOM 696 CB GLU A 45 -11.044 -2.773 4.879 1.00 0.00 C ATOM 697 CG GLU A 45 -10.509 -3.278 6.198 1.00 0.00 C ATOM 698 CD GLU A 45 -11.462 -4.224 6.840 1.00 0.00 C ATOM 699 OE1 GLU A 45 -11.445 -5.432 6.507 1.00 0.00 O ATOM 700 OE2 GLU A 45 -12.275 -3.786 7.665 1.00 0.00 O ATOM 0 H GLU A 45 -11.394 -2.012 2.506 1.00 0.00 H new ATOM 0 HA GLU A 45 -9.994 -0.907 4.824 1.00 0.00 H new ATOM 0 HB2 GLU A 45 -12.020 -2.319 5.050 1.00 0.00 H new ATOM 0 HB3 GLU A 45 -11.201 -3.625 4.217 1.00 0.00 H new ATOM 0 HG2 GLU A 45 -9.552 -3.774 6.039 1.00 0.00 H new ATOM 0 HG3 GLU A 45 -10.324 -2.436 6.865 1.00 0.00 H new ATOM 707 N ASN A 46 -8.668 -2.986 2.714 1.00 0.00 N ATOM 708 CA ASN A 46 -7.422 -3.622 2.324 1.00 0.00 C ATOM 709 C ASN A 46 -6.410 -2.596 1.801 1.00 0.00 C ATOM 710 O ASN A 46 -5.206 -2.711 2.051 1.00 0.00 O ATOM 711 CB ASN A 46 -7.686 -4.756 1.327 1.00 0.00 C ATOM 712 CG ASN A 46 -6.428 -5.409 0.805 1.00 0.00 C ATOM 713 OD1 ASN A 46 -5.908 -6.352 1.411 1.00 0.00 O ATOM 714 ND2 ASN A 46 -5.962 -4.962 -0.329 1.00 0.00 N ATOM 0 H ASN A 46 -9.419 -3.066 2.028 1.00 0.00 H new ATOM 0 HA ASN A 46 -6.969 -4.071 3.208 1.00 0.00 H new ATOM 0 HB2 ASN A 46 -8.306 -5.513 1.807 1.00 0.00 H new ATOM 0 HB3 ASN A 46 -8.257 -4.363 0.486 1.00 0.00 H new ATOM 0 HD21 ASN A 46 -5.138 -5.394 -0.748 1.00 0.00 H new ATOM 0 HD22 ASN A 46 -6.422 -4.181 -0.797 1.00 0.00 H new ATOM 721 N ASN A 47 -6.899 -1.599 1.089 1.00 0.00 N ATOM 722 CA ASN A 47 -6.070 -0.507 0.648 1.00 0.00 C ATOM 723 C ASN A 47 -6.188 0.602 1.662 1.00 0.00 C ATOM 724 O ASN A 47 -7.180 1.342 1.701 1.00 0.00 O ATOM 725 CB ASN A 47 -6.463 -0.038 -0.757 1.00 0.00 C ATOM 726 CG ASN A 47 -5.712 1.198 -1.222 1.00 0.00 C ATOM 727 OD1 ASN A 47 -4.630 1.113 -1.797 1.00 0.00 O ATOM 728 ND2 ASN A 47 -6.297 2.344 -1.018 1.00 0.00 N ATOM 0 H ASN A 47 -7.876 -1.528 0.804 1.00 0.00 H new ATOM 0 HA ASN A 47 -5.032 -0.830 0.577 1.00 0.00 H new ATOM 0 HB2 ASN A 47 -6.284 -0.848 -1.464 1.00 0.00 H new ATOM 0 HB3 ASN A 47 -7.533 0.170 -0.775 1.00 0.00 H new ATOM 0 HD21 ASN A 47 -5.856 3.206 -1.339 1.00 0.00 H new ATOM 0 HD22 ASN A 47 -7.196 2.379 -0.537 1.00 0.00 H new ATOM 735 N LYS A 48 -5.216 0.666 2.504 1.00 0.00 N ATOM 736 CA LYS A 48 -5.200 1.578 3.621 1.00 0.00 C ATOM 737 C LYS A 48 -4.560 2.890 3.225 1.00 0.00 C ATOM 738 O LYS A 48 -3.383 2.925 2.895 1.00 0.00 O ATOM 739 CB LYS A 48 -4.400 0.952 4.766 1.00 0.00 C ATOM 740 CG LYS A 48 -4.934 -0.396 5.233 1.00 0.00 C ATOM 741 CD LYS A 48 -4.022 -1.039 6.275 1.00 0.00 C ATOM 742 CE LYS A 48 -3.914 -0.215 7.559 1.00 0.00 C ATOM 743 NZ LYS A 48 -5.192 -0.128 8.286 1.00 0.00 N ATOM 0 H LYS A 48 -4.386 0.077 2.444 1.00 0.00 H new ATOM 0 HA LYS A 48 -6.225 1.769 3.937 1.00 0.00 H new ATOM 0 HB2 LYS A 48 -3.365 0.830 4.448 1.00 0.00 H new ATOM 0 HB3 LYS A 48 -4.395 1.641 5.611 1.00 0.00 H new ATOM 0 HG2 LYS A 48 -5.931 -0.266 5.654 1.00 0.00 H new ATOM 0 HG3 LYS A 48 -5.034 -1.063 4.377 1.00 0.00 H new ATOM 0 HD2 LYS A 48 -4.399 -2.033 6.517 1.00 0.00 H new ATOM 0 HD3 LYS A 48 -3.027 -1.171 5.849 1.00 0.00 H new ATOM 0 HE2 LYS A 48 -3.160 -0.659 8.209 1.00 0.00 H new ATOM 0 HE3 LYS A 48 -3.571 0.790 7.313 1.00 0.00 H new ATOM 0 HZ1 LYS A 48 -5.048 0.383 9.181 1.00 0.00 H new ATOM 0 HZ2 LYS A 48 -5.888 0.381 7.705 1.00 0.00 H new ATOM 0 HZ3 LYS A 48 -5.543 -1.086 8.487 1.00 0.00 H new ATOM 757 N CYS A 49 -5.320 3.950 3.223 1.00 0.00 N ATOM 758 CA CYS A 49 -4.759 5.239 2.922 1.00 0.00 C ATOM 759 C CYS A 49 -4.608 6.033 4.203 1.00 0.00 C ATOM 760 O CYS A 49 -5.491 6.022 5.075 1.00 0.00 O ATOM 761 CB CYS A 49 -5.604 6.004 1.904 1.00 0.00 C ATOM 762 SG CYS A 49 -7.273 6.448 2.480 1.00 0.00 S ATOM 0 H CYS A 49 -6.320 3.949 3.424 1.00 0.00 H new ATOM 0 HA CYS A 49 -3.778 5.090 2.470 1.00 0.00 H new ATOM 0 HB2 CYS A 49 -5.076 6.916 1.626 1.00 0.00 H new ATOM 0 HB3 CYS A 49 -5.695 5.400 1.001 1.00 0.00 H new ATOM 767 N CYS A 50 -3.503 6.666 4.348 1.00 0.00 N ATOM 768 CA CYS A 50 -3.212 7.439 5.511 1.00 0.00 C ATOM 769 C CYS A 50 -2.510 8.732 5.115 1.00 0.00 C ATOM 770 O CYS A 50 -1.916 8.815 4.040 1.00 0.00 O ATOM 771 CB CYS A 50 -2.386 6.587 6.467 1.00 0.00 C ATOM 772 SG CYS A 50 -1.046 5.678 5.646 1.00 0.00 S ATOM 0 H CYS A 50 -2.757 6.665 3.652 1.00 0.00 H new ATOM 0 HA CYS A 50 -4.129 7.729 6.025 1.00 0.00 H new ATOM 0 HB2 CYS A 50 -1.961 7.228 7.239 1.00 0.00 H new ATOM 0 HB3 CYS A 50 -3.043 5.877 6.969 1.00 0.00 H new ATOM 777 N SER A 51 -2.610 9.739 5.941 1.00 0.00 N ATOM 778 CA SER A 51 -2.064 11.041 5.629 1.00 0.00 C ATOM 779 C SER A 51 -0.881 11.410 6.533 1.00 0.00 C ATOM 780 O SER A 51 -0.572 12.584 6.715 1.00 0.00 O ATOM 781 CB SER A 51 -3.196 12.050 5.762 1.00 0.00 C ATOM 782 OG SER A 51 -3.930 11.808 6.962 1.00 0.00 O ATOM 0 H SER A 51 -3.071 9.684 6.849 1.00 0.00 H new ATOM 0 HA SER A 51 -1.666 11.038 4.614 1.00 0.00 H new ATOM 0 HB2 SER A 51 -2.792 13.062 5.771 1.00 0.00 H new ATOM 0 HB3 SER A 51 -3.860 11.980 4.900 1.00 0.00 H new ATOM 0 HG SER A 51 -4.655 12.463 7.040 1.00 0.00 H new ATOM 788 N THR A 52 -0.198 10.424 7.051 1.00 0.00 N ATOM 789 CA THR A 52 0.908 10.685 7.937 1.00 0.00 C ATOM 790 C THR A 52 2.193 10.170 7.292 1.00 0.00 C ATOM 791 O THR A 52 2.176 9.187 6.552 1.00 0.00 O ATOM 792 CB THR A 52 0.691 9.979 9.278 1.00 0.00 C ATOM 793 OG1 THR A 52 -0.717 10.015 9.608 1.00 0.00 O ATOM 794 CG2 THR A 52 1.466 10.685 10.388 1.00 0.00 C ATOM 0 H THR A 52 -0.386 9.437 6.877 1.00 0.00 H new ATOM 0 HA THR A 52 0.982 11.758 8.114 1.00 0.00 H new ATOM 0 HB THR A 52 1.042 8.951 9.192 1.00 0.00 H new ATOM 0 HG1 THR A 52 -0.864 9.563 10.465 1.00 0.00 H new ATOM 0 HG21 THR A 52 1.299 10.169 11.333 1.00 0.00 H new ATOM 0 HG22 THR A 52 2.530 10.675 10.152 1.00 0.00 H new ATOM 0 HG23 THR A 52 1.123 11.716 10.472 1.00 0.00 H new ATOM 802 N ASP A 53 3.282 10.814 7.568 1.00 0.00 N ATOM 803 CA ASP A 53 4.553 10.451 6.962 1.00 0.00 C ATOM 804 C ASP A 53 5.004 9.084 7.418 1.00 0.00 C ATOM 805 O ASP A 53 5.075 8.809 8.630 1.00 0.00 O ATOM 806 CB ASP A 53 5.635 11.500 7.244 1.00 0.00 C ATOM 807 CG ASP A 53 5.335 12.837 6.610 1.00 0.00 C ATOM 808 OD1 ASP A 53 4.657 13.667 7.237 1.00 0.00 O ATOM 809 OD2 ASP A 53 5.776 13.091 5.469 1.00 0.00 O ATOM 0 H ASP A 53 3.331 11.603 8.213 1.00 0.00 H new ATOM 0 HA ASP A 53 4.397 10.417 5.884 1.00 0.00 H new ATOM 0 HB2 ASP A 53 5.737 11.629 8.322 1.00 0.00 H new ATOM 0 HB3 ASP A 53 6.593 11.135 6.874 1.00 0.00 H new ATOM 814 N ARG A 54 5.282 8.227 6.438 1.00 0.00 N ATOM 815 CA ARG A 54 5.743 6.847 6.636 1.00 0.00 C ATOM 816 C ARG A 54 4.686 5.971 7.298 1.00 0.00 C ATOM 817 O ARG A 54 5.010 4.955 7.883 1.00 0.00 O ATOM 818 CB ARG A 54 7.053 6.805 7.436 1.00 0.00 C ATOM 819 CG ARG A 54 8.224 7.512 6.778 1.00 0.00 C ATOM 820 CD ARG A 54 9.466 7.394 7.636 1.00 0.00 C ATOM 821 NE ARG A 54 9.241 7.924 8.982 1.00 0.00 N ATOM 822 CZ ARG A 54 9.875 7.526 10.083 1.00 0.00 C ATOM 823 NH1 ARG A 54 10.892 6.671 10.004 1.00 0.00 N ATOM 824 NH2 ARG A 54 9.513 8.019 11.255 1.00 0.00 N ATOM 0 H ARG A 54 5.191 8.477 5.453 1.00 0.00 H new ATOM 0 HA ARG A 54 5.930 6.438 5.643 1.00 0.00 H new ATOM 0 HB2 ARG A 54 6.879 7.253 8.414 1.00 0.00 H new ATOM 0 HB3 ARG A 54 7.325 5.763 7.606 1.00 0.00 H new ATOM 0 HG2 ARG A 54 8.412 7.080 5.795 1.00 0.00 H new ATOM 0 HG3 ARG A 54 7.981 8.563 6.623 1.00 0.00 H new ATOM 0 HD2 ARG A 54 9.766 6.348 7.701 1.00 0.00 H new ATOM 0 HD3 ARG A 54 10.288 7.933 7.164 1.00 0.00 H new ATOM 0 HE ARG A 54 8.541 8.659 9.085 1.00 0.00 H new ATOM 0 HH11 ARG A 54 11.191 6.316 9.096 1.00 0.00 H new ATOM 0 HH12 ARG A 54 11.373 6.371 10.852 1.00 0.00 H new ATOM 0 HH21 ARG A 54 8.754 8.698 11.310 1.00 0.00 H new ATOM 0 HH22 ARG A 54 9.993 7.720 12.104 1.00 0.00 H new ATOM 838 N CYS A 55 3.418 6.334 7.153 1.00 0.00 N ATOM 839 CA CYS A 55 2.326 5.554 7.749 1.00 0.00 C ATOM 840 C CYS A 55 2.128 4.215 7.037 1.00 0.00 C ATOM 841 O CYS A 55 1.532 3.275 7.589 1.00 0.00 O ATOM 842 CB CYS A 55 1.040 6.347 7.694 1.00 0.00 C ATOM 843 SG CYS A 55 0.560 6.822 6.004 1.00 0.00 S ATOM 0 H CYS A 55 3.115 7.157 6.632 1.00 0.00 H new ATOM 0 HA CYS A 55 2.596 5.348 8.785 1.00 0.00 H new ATOM 0 HB2 CYS A 55 0.239 5.758 8.140 1.00 0.00 H new ATOM 0 HB3 CYS A 55 1.150 7.247 8.300 1.00 0.00 H new ATOM 848 N ASN A 56 2.627 4.118 5.827 1.00 0.00 N ATOM 849 CA ASN A 56 2.487 2.914 5.056 1.00 0.00 C ATOM 850 C ASN A 56 3.655 1.967 5.325 1.00 0.00 C ATOM 851 O ASN A 56 4.569 1.807 4.526 1.00 0.00 O ATOM 852 CB ASN A 56 2.260 3.214 3.545 1.00 0.00 C ATOM 853 CG ASN A 56 3.435 3.873 2.823 1.00 0.00 C ATOM 854 OD1 ASN A 56 4.297 4.536 3.433 1.00 0.00 O ATOM 855 ND2 ASN A 56 3.435 3.772 1.518 1.00 0.00 N ATOM 0 H ASN A 56 3.136 4.866 5.356 1.00 0.00 H new ATOM 0 HA ASN A 56 1.584 2.396 5.381 1.00 0.00 H new ATOM 0 HB2 ASN A 56 2.023 2.279 3.038 1.00 0.00 H new ATOM 0 HB3 ASN A 56 1.387 3.860 3.447 1.00 0.00 H new ATOM 0 HD21 ASN A 56 4.155 4.244 0.970 1.00 0.00 H new ATOM 0 HD22 ASN A 56 2.716 3.222 1.049 1.00 0.00 H new ATOM 862 N LYS A 57 3.653 1.421 6.511 1.00 0.00 N ATOM 863 CA LYS A 57 4.683 0.525 6.946 1.00 0.00 C ATOM 864 C LYS A 57 4.085 -0.709 7.623 1.00 0.00 C ATOM 865 O LYS A 57 4.073 -1.782 7.003 1.00 0.00 O ATOM 866 CB LYS A 57 5.695 1.259 7.846 1.00 0.00 C ATOM 867 CG LYS A 57 5.097 1.960 9.057 1.00 0.00 C ATOM 868 CD LYS A 57 6.164 2.637 9.897 1.00 0.00 C ATOM 869 CE LYS A 57 5.565 3.269 11.141 1.00 0.00 C ATOM 870 NZ LYS A 57 4.973 2.257 12.040 1.00 0.00 N ATOM 871 OXT LYS A 57 3.571 -0.611 8.758 1.00 0.00 O ATOM 0 H LYS A 57 2.927 1.589 7.208 1.00 0.00 H new ATOM 0 HA LYS A 57 5.230 0.169 6.073 1.00 0.00 H new ATOM 0 HB2 LYS A 57 6.437 0.540 8.193 1.00 0.00 H new ATOM 0 HB3 LYS A 57 6.224 1.997 7.243 1.00 0.00 H new ATOM 0 HG2 LYS A 57 4.370 2.701 8.726 1.00 0.00 H new ATOM 0 HG3 LYS A 57 4.558 1.235 9.668 1.00 0.00 H new ATOM 0 HD2 LYS A 57 6.921 1.907 10.185 1.00 0.00 H new ATOM 0 HD3 LYS A 57 6.667 3.401 9.304 1.00 0.00 H new ATOM 0 HE2 LYS A 57 6.337 3.822 11.675 1.00 0.00 H new ATOM 0 HE3 LYS A 57 4.800 3.989 10.850 1.00 0.00 H new ATOM 0 HZ1 LYS A 57 4.837 2.669 12.985 1.00 0.00 H new ATOM 0 HZ2 LYS A 57 4.054 1.951 11.661 1.00 0.00 H new ATOM 0 HZ3 LYS A 57 5.610 1.438 12.108 1.00 0.00 H new TER 885 LYS A 57