USER MOD reduce.3.24.130724 H: found=0, std=0, add=290, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 290 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Single : A 1 VAL N :NH3+ 172:sc= -0.454 (180deg=-0.579) USER MOD Single : A 4 ASN : amide:sc= 0.0747 K(o=0.075,f=-0.52) USER MOD Single : A 6 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 8 LYS NZ :NH3+ -170:sc= 0.358 (180deg=0.179) USER MOD Single : A 9 HIS : no HE2:sc= -1.15 K(o=-1.1,f=-3.8!) USER MOD Single : A 10 SER OG : rot 53:sc= 0.0676 USER MOD Single : A 12 GLN : amide:sc= -2.16 K(o=-2.2,f=-9.2!) USER MOD Single : A 15 LYS NZ :NH3+ 172:sc=-0.00998 (180deg=-0.1) USER MOD Single : A 18 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 19 LYS NZ :NH3+ -179:sc= 0 (180deg=-0.00255) USER MOD Single : A 22 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 26 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 29 ASN :FLIP amide:sc= -0.143 F(o=-1.1,f=-0.14) USER MOD Single : A 31 LYS NZ :NH3+ -169:sc= -0.0235 (180deg=-0.16) USER MOD Single : A 35 THR OG1 : rot 180:sc= 0 USER MOD Single : A 37 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N VAL A 1 -4.733 -6.605 -5.579 1.00 0.00 N ATOM 2 CA VAL A 1 -4.967 -5.229 -5.084 1.00 0.00 C ATOM 3 C VAL A 1 -3.670 -4.584 -4.595 1.00 0.00 C ATOM 4 O VAL A 1 -3.672 -3.807 -3.637 1.00 0.00 O ATOM 5 CB VAL A 1 -6.006 -5.207 -3.948 1.00 0.00 C ATOM 6 CG1 VAL A 1 -7.385 -5.561 -4.479 1.00 0.00 C ATOM 7 CG2 VAL A 1 -5.599 -6.159 -2.841 1.00 0.00 C ATOM 0 H1 VAL A 1 -5.646 -7.063 -5.776 1.00 0.00 H new ATOM 0 H2 VAL A 1 -4.168 -6.569 -6.452 1.00 0.00 H new ATOM 0 H3 VAL A 1 -4.220 -7.151 -4.857 1.00 0.00 H new ATOM 0 HA VAL A 1 -5.353 -4.655 -5.926 1.00 0.00 H new ATOM 0 HB VAL A 1 -6.047 -4.198 -3.537 1.00 0.00 H new ATOM 0 HG11 VAL A 1 -8.106 -5.540 -3.662 1.00 0.00 H new ATOM 0 HG12 VAL A 1 -7.678 -4.838 -5.240 1.00 0.00 H new ATOM 0 HG13 VAL A 1 -7.361 -6.559 -4.917 1.00 0.00 H new ATOM 0 HG21 VAL A 1 -6.344 -6.132 -2.046 1.00 0.00 H new ATOM 0 HG22 VAL A 1 -5.530 -7.171 -3.239 1.00 0.00 H new ATOM 0 HG23 VAL A 1 -4.630 -5.859 -2.441 1.00 0.00 H new ATOM 19 N GLY A 2 -2.565 -4.901 -5.256 1.00 0.00 N ATOM 20 CA GLY A 2 -1.287 -4.344 -4.865 1.00 0.00 C ATOM 21 C GLY A 2 -0.987 -3.053 -5.596 1.00 0.00 C ATOM 22 O GLY A 2 -1.689 -2.694 -6.543 1.00 0.00 O ATOM 0 H GLY A 2 -2.531 -5.534 -6.055 1.00 0.00 H new ATOM 0 HA2 GLY A 2 -1.284 -4.162 -3.790 1.00 0.00 H new ATOM 0 HA3 GLY A 2 -0.498 -5.068 -5.068 1.00 0.00 H new ATOM 26 N ILE A 3 0.050 -2.350 -5.164 1.00 0.00 N ATOM 27 CA ILE A 3 0.435 -1.098 -5.794 1.00 0.00 C ATOM 28 C ILE A 3 1.896 -1.136 -6.218 1.00 0.00 C ATOM 29 O ILE A 3 2.696 -1.910 -5.687 1.00 0.00 O ATOM 30 CB ILE A 3 0.196 0.118 -4.871 1.00 0.00 C ATOM 31 CG1 ILE A 3 0.918 -0.060 -3.534 1.00 0.00 C ATOM 32 CG2 ILE A 3 -1.293 0.332 -4.650 1.00 0.00 C ATOM 33 CD1 ILE A 3 0.734 1.103 -2.583 1.00 0.00 C ATOM 0 H ILE A 3 0.640 -2.627 -4.379 1.00 0.00 H new ATOM 0 HA ILE A 3 -0.197 -0.982 -6.674 1.00 0.00 H new ATOM 0 HB ILE A 3 0.605 1.002 -5.360 1.00 0.00 H new ATOM 0 HG12 ILE A 3 0.557 -0.970 -3.055 1.00 0.00 H new ATOM 0 HG13 ILE A 3 1.983 -0.199 -3.722 1.00 0.00 H new ATOM 0 HG21 ILE A 3 -1.444 1.192 -3.998 1.00 0.00 H new ATOM 0 HG22 ILE A 3 -1.781 0.513 -5.608 1.00 0.00 H new ATOM 0 HG23 ILE A 3 -1.723 -0.555 -4.186 1.00 0.00 H new ATOM 0 HD11 ILE A 3 1.274 0.905 -1.657 1.00 0.00 H new ATOM 0 HD12 ILE A 3 1.121 2.013 -3.042 1.00 0.00 H new ATOM 0 HD13 ILE A 3 -0.326 1.230 -2.364 1.00 0.00 H new ATOM 45 N ASN A 4 2.232 -0.289 -7.177 1.00 0.00 N ATOM 46 CA ASN A 4 3.573 -0.240 -7.759 1.00 0.00 C ATOM 47 C ASN A 4 4.549 0.524 -6.868 1.00 0.00 C ATOM 48 O ASN A 4 5.290 1.389 -7.336 1.00 0.00 O ATOM 49 CB ASN A 4 3.519 0.417 -9.143 1.00 0.00 C ATOM 50 CG ASN A 4 2.756 1.731 -9.131 1.00 0.00 C ATOM 51 OD1 ASN A 4 1.552 1.756 -9.380 1.00 0.00 O ATOM 52 ND2 ASN A 4 3.438 2.821 -8.814 1.00 0.00 N ATOM 0 H ASN A 4 1.584 0.388 -7.579 1.00 0.00 H new ATOM 0 HA ASN A 4 3.931 -1.266 -7.849 1.00 0.00 H new ATOM 0 HB2 ASN A 4 4.534 0.593 -9.499 1.00 0.00 H new ATOM 0 HB3 ASN A 4 3.048 -0.267 -9.849 1.00 0.00 H new ATOM 0 HD21 ASN A 4 2.965 3.724 -8.770 1.00 0.00 H new ATOM 0 HD22 ASN A 4 4.436 2.758 -8.614 1.00 0.00 H new ATOM 59 N VAL A 5 4.554 0.193 -5.590 1.00 0.00 N ATOM 60 CA VAL A 5 5.407 0.873 -4.630 1.00 0.00 C ATOM 61 C VAL A 5 6.173 -0.146 -3.798 1.00 0.00 C ATOM 62 O VAL A 5 5.627 -1.186 -3.426 1.00 0.00 O ATOM 63 CB VAL A 5 4.576 1.777 -3.691 1.00 0.00 C ATOM 64 CG1 VAL A 5 5.476 2.626 -2.808 1.00 0.00 C ATOM 65 CG2 VAL A 5 3.629 2.661 -4.486 1.00 0.00 C ATOM 0 H VAL A 5 3.975 -0.545 -5.190 1.00 0.00 H new ATOM 0 HA VAL A 5 6.108 1.496 -5.186 1.00 0.00 H new ATOM 0 HB VAL A 5 3.983 1.127 -3.048 1.00 0.00 H new ATOM 0 HG11 VAL A 5 4.863 3.251 -2.159 1.00 0.00 H new ATOM 0 HG12 VAL A 5 6.105 1.977 -2.199 1.00 0.00 H new ATOM 0 HG13 VAL A 5 6.106 3.259 -3.433 1.00 0.00 H new ATOM 0 HG21 VAL A 5 3.056 3.287 -3.802 1.00 0.00 H new ATOM 0 HG22 VAL A 5 4.204 3.294 -5.163 1.00 0.00 H new ATOM 0 HG23 VAL A 5 2.948 2.037 -5.064 1.00 0.00 H new ATOM 75 N LYS A 6 7.437 0.141 -3.529 1.00 0.00 N ATOM 76 CA LYS A 6 8.251 -0.710 -2.677 1.00 0.00 C ATOM 77 C LYS A 6 8.105 -0.284 -1.226 1.00 0.00 C ATOM 78 O LYS A 6 8.198 0.907 -0.911 1.00 0.00 O ATOM 79 CB LYS A 6 9.716 -0.656 -3.106 1.00 0.00 C ATOM 80 CG LYS A 6 9.969 -1.306 -4.453 1.00 0.00 C ATOM 81 CD LYS A 6 11.428 -1.204 -4.856 1.00 0.00 C ATOM 82 CE LYS A 6 11.701 -1.989 -6.126 1.00 0.00 C ATOM 83 NZ LYS A 6 13.102 -1.828 -6.586 1.00 0.00 N ATOM 0 H LYS A 6 7.923 0.961 -3.891 1.00 0.00 H new ATOM 0 HA LYS A 6 7.905 -1.739 -2.778 1.00 0.00 H new ATOM 0 HB2 LYS A 6 10.038 0.385 -3.146 1.00 0.00 H new ATOM 0 HB3 LYS A 6 10.327 -1.150 -2.351 1.00 0.00 H new ATOM 0 HG2 LYS A 6 9.674 -2.355 -4.413 1.00 0.00 H new ATOM 0 HG3 LYS A 6 9.347 -0.829 -5.211 1.00 0.00 H new ATOM 0 HD2 LYS A 6 11.694 -0.158 -5.007 1.00 0.00 H new ATOM 0 HD3 LYS A 6 12.058 -1.580 -4.050 1.00 0.00 H new ATOM 0 HE2 LYS A 6 11.496 -3.045 -5.951 1.00 0.00 H new ATOM 0 HE3 LYS A 6 11.021 -1.658 -6.911 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 13.247 -2.380 -7.456 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 13.291 -0.823 -6.778 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 13.751 -2.168 -5.848 1.00 0.00 H new ATOM 97 N CYS A 7 7.883 -1.258 -0.351 1.00 0.00 N ATOM 98 CA CYS A 7 7.598 -0.980 1.051 1.00 0.00 C ATOM 99 C CYS A 7 8.821 -0.455 1.792 1.00 0.00 C ATOM 100 O CYS A 7 9.578 -1.224 2.391 1.00 0.00 O ATOM 101 CB CYS A 7 7.075 -2.219 1.777 1.00 0.00 C ATOM 102 SG CYS A 7 6.775 -1.921 3.553 1.00 0.00 S ATOM 0 H CYS A 7 7.895 -2.250 -0.589 1.00 0.00 H new ATOM 0 HA CYS A 7 6.828 -0.209 1.052 1.00 0.00 H new ATOM 0 HB2 CYS A 7 6.148 -2.547 1.306 1.00 0.00 H new ATOM 0 HB3 CYS A 7 7.794 -3.031 1.665 1.00 0.00 H new ATOM 107 N LYS A 8 9.037 0.843 1.720 1.00 0.00 N ATOM 108 CA LYS A 8 9.990 1.493 2.578 1.00 0.00 C ATOM 109 C LYS A 8 9.253 1.979 3.812 1.00 0.00 C ATOM 110 O LYS A 8 8.514 2.958 3.738 1.00 0.00 O ATOM 111 CB LYS A 8 10.650 2.660 1.844 1.00 0.00 C ATOM 112 CG LYS A 8 11.361 2.239 0.567 1.00 0.00 C ATOM 113 CD LYS A 8 11.781 3.438 -0.269 1.00 0.00 C ATOM 114 CE LYS A 8 10.579 4.210 -0.796 1.00 0.00 C ATOM 115 NZ LYS A 8 9.679 3.362 -1.627 1.00 0.00 N ATOM 0 H LYS A 8 8.559 1.466 1.070 1.00 0.00 H new ATOM 0 HA LYS A 8 10.778 0.798 2.868 1.00 0.00 H new ATOM 0 HB2 LYS A 8 9.891 3.404 1.601 1.00 0.00 H new ATOM 0 HB3 LYS A 8 11.367 3.141 2.510 1.00 0.00 H new ATOM 0 HG2 LYS A 8 12.240 1.646 0.819 1.00 0.00 H new ATOM 0 HG3 LYS A 8 10.703 1.599 -0.021 1.00 0.00 H new ATOM 0 HD2 LYS A 8 12.403 4.101 0.333 1.00 0.00 H new ATOM 0 HD3 LYS A 8 12.392 3.101 -1.106 1.00 0.00 H new ATOM 0 HE2 LYS A 8 10.016 4.618 0.044 1.00 0.00 H new ATOM 0 HE3 LYS A 8 10.926 5.056 -1.389 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 8.974 3.963 -2.099 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 10.240 2.859 -2.343 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 9.194 2.671 -1.019 1.00 0.00 H new ATOM 129 N HIS A 9 9.452 1.287 4.936 1.00 0.00 N ATOM 130 CA HIS A 9 8.772 1.605 6.202 1.00 0.00 C ATOM 131 C HIS A 9 7.292 1.255 6.096 1.00 0.00 C ATOM 132 O HIS A 9 6.575 1.795 5.251 1.00 0.00 O ATOM 133 CB HIS A 9 8.931 3.089 6.595 1.00 0.00 C ATOM 134 CG HIS A 9 10.265 3.674 6.243 1.00 0.00 C ATOM 135 ND1 HIS A 9 10.484 4.328 5.053 1.00 0.00 N ATOM 136 CD2 HIS A 9 11.456 3.648 6.881 1.00 0.00 C ATOM 137 CE1 HIS A 9 11.745 4.669 4.963 1.00 0.00 C ATOM 138 NE2 HIS A 9 12.363 4.275 6.061 1.00 0.00 N ATOM 0 H HIS A 9 10.087 0.491 4.998 1.00 0.00 H new ATOM 0 HA HIS A 9 9.242 1.008 6.983 1.00 0.00 H new ATOM 0 HB2 HIS A 9 8.150 3.670 6.104 1.00 0.00 H new ATOM 0 HB3 HIS A 9 8.774 3.188 7.669 1.00 0.00 H new ATOM 0 HD1 HIS A 9 9.772 4.518 4.348 1.00 0.00 H new ATOM 0 HD2 HIS A 9 11.657 3.217 7.851 1.00 0.00 H new ATOM 0 HE1 HIS A 9 12.202 5.185 4.132 1.00 0.00 H new ATOM 147 N SER A 10 6.835 0.344 6.944 1.00 0.00 N ATOM 148 CA SER A 10 5.441 -0.080 6.927 1.00 0.00 C ATOM 149 C SER A 10 4.533 1.035 7.447 1.00 0.00 C ATOM 150 O SER A 10 4.077 1.020 8.592 1.00 0.00 O ATOM 151 CB SER A 10 5.273 -1.369 7.734 1.00 0.00 C ATOM 152 OG SER A 10 5.884 -1.261 9.012 1.00 0.00 O ATOM 0 H SER A 10 7.408 -0.115 7.652 1.00 0.00 H new ATOM 0 HA SER A 10 5.145 -0.288 5.899 1.00 0.00 H new ATOM 0 HB2 SER A 10 4.212 -1.590 7.853 1.00 0.00 H new ATOM 0 HB3 SER A 10 5.713 -2.203 7.187 1.00 0.00 H new ATOM 0 HG SER A 10 5.552 -0.459 9.466 1.00 0.00 H new ATOM 158 N GLY A 11 4.299 2.005 6.581 1.00 0.00 N ATOM 159 CA GLY A 11 3.495 3.159 6.909 1.00 0.00 C ATOM 160 C GLY A 11 3.455 4.128 5.748 1.00 0.00 C ATOM 161 O GLY A 11 2.528 4.926 5.618 1.00 0.00 O ATOM 0 H GLY A 11 4.664 2.010 5.629 1.00 0.00 H new ATOM 0 HA2 GLY A 11 2.483 2.844 7.161 1.00 0.00 H new ATOM 0 HA3 GLY A 11 3.903 3.655 7.790 1.00 0.00 H new ATOM 165 N GLN A 12 4.469 4.042 4.891 1.00 0.00 N ATOM 166 CA GLN A 12 4.562 4.894 3.712 1.00 0.00 C ATOM 167 C GLN A 12 3.575 4.445 2.638 1.00 0.00 C ATOM 168 O GLN A 12 3.110 5.251 1.831 1.00 0.00 O ATOM 169 CB GLN A 12 5.981 4.854 3.142 1.00 0.00 C ATOM 170 CG GLN A 12 6.192 5.790 1.966 1.00 0.00 C ATOM 171 CD GLN A 12 7.528 5.591 1.281 1.00 0.00 C ATOM 172 OE1 GLN A 12 8.060 4.481 1.219 1.00 0.00 O ATOM 173 NE2 GLN A 12 8.087 6.674 0.773 1.00 0.00 N ATOM 0 H GLN A 12 5.243 3.385 4.994 1.00 0.00 H new ATOM 0 HA GLN A 12 4.318 5.913 4.013 1.00 0.00 H new ATOM 0 HB2 GLN A 12 6.688 5.111 3.931 1.00 0.00 H new ATOM 0 HB3 GLN A 12 6.209 3.835 2.830 1.00 0.00 H new ATOM 0 HG2 GLN A 12 5.392 5.639 1.241 1.00 0.00 H new ATOM 0 HG3 GLN A 12 6.118 6.821 2.312 1.00 0.00 H new ATOM 0 HE21 GLN A 12 7.613 7.574 0.846 1.00 0.00 H new ATOM 0 HE22 GLN A 12 8.993 6.610 0.308 1.00 0.00 H new ATOM 182 N CYS A 13 3.228 3.165 2.659 1.00 0.00 N ATOM 183 CA CYS A 13 2.417 2.570 1.605 1.00 0.00 C ATOM 184 C CYS A 13 0.983 3.089 1.646 1.00 0.00 C ATOM 185 O CYS A 13 0.216 2.885 0.708 1.00 0.00 O ATOM 186 CB CYS A 13 2.420 1.046 1.729 1.00 0.00 C ATOM 187 SG CYS A 13 4.086 0.298 1.738 1.00 0.00 S ATOM 0 H CYS A 13 3.497 2.516 3.398 1.00 0.00 H new ATOM 0 HA CYS A 13 2.856 2.855 0.649 1.00 0.00 H new ATOM 0 HB2 CYS A 13 1.904 0.767 2.647 1.00 0.00 H new ATOM 0 HB3 CYS A 13 1.849 0.624 0.902 1.00 0.00 H new ATOM 192 N LEU A 14 0.638 3.780 2.723 1.00 0.00 N ATOM 193 CA LEU A 14 -0.714 4.292 2.914 1.00 0.00 C ATOM 194 C LEU A 14 -1.062 5.360 1.882 1.00 0.00 C ATOM 195 O LEU A 14 -2.120 5.304 1.250 1.00 0.00 O ATOM 196 CB LEU A 14 -0.863 4.871 4.319 1.00 0.00 C ATOM 197 CG LEU A 14 -0.760 3.856 5.462 1.00 0.00 C ATOM 198 CD1 LEU A 14 -0.964 4.542 6.801 1.00 0.00 C ATOM 199 CD2 LEU A 14 -1.769 2.730 5.280 1.00 0.00 C ATOM 0 H LEU A 14 1.280 4.001 3.484 1.00 0.00 H new ATOM 0 HA LEU A 14 -1.403 3.457 2.785 1.00 0.00 H new ATOM 0 HB2 LEU A 14 -0.097 5.633 4.463 1.00 0.00 H new ATOM 0 HB3 LEU A 14 -1.829 5.372 4.387 1.00 0.00 H new ATOM 0 HG LEU A 14 0.240 3.422 5.443 1.00 0.00 H new ATOM 0 HD11 LEU A 14 -0.888 3.807 7.602 1.00 0.00 H new ATOM 0 HD12 LEU A 14 -0.200 5.308 6.938 1.00 0.00 H new ATOM 0 HD13 LEU A 14 -1.951 5.005 6.826 1.00 0.00 H new ATOM 0 HD21 LEU A 14 -1.677 2.022 6.104 1.00 0.00 H new ATOM 0 HD22 LEU A 14 -2.777 3.143 5.268 1.00 0.00 H new ATOM 0 HD23 LEU A 14 -1.576 2.217 4.338 1.00 0.00 H new ATOM 211 N LYS A 15 -0.165 6.328 1.724 1.00 0.00 N ATOM 212 CA LYS A 15 -0.377 7.446 0.803 1.00 0.00 C ATOM 213 C LYS A 15 -0.697 6.977 -0.628 1.00 0.00 C ATOM 214 O LYS A 15 -1.765 7.303 -1.152 1.00 0.00 O ATOM 215 CB LYS A 15 0.833 8.389 0.793 1.00 0.00 C ATOM 216 CG LYS A 15 1.064 9.121 2.102 1.00 0.00 C ATOM 217 CD LYS A 15 2.282 10.026 2.014 1.00 0.00 C ATOM 218 CE LYS A 15 2.476 10.838 3.285 1.00 0.00 C ATOM 219 NZ LYS A 15 2.702 9.972 4.472 1.00 0.00 N ATOM 0 H LYS A 15 0.723 6.363 2.225 1.00 0.00 H new ATOM 0 HA LYS A 15 -1.247 7.990 1.171 1.00 0.00 H new ATOM 0 HB2 LYS A 15 1.726 7.813 0.550 1.00 0.00 H new ATOM 0 HB3 LYS A 15 0.701 9.123 -0.002 1.00 0.00 H new ATOM 0 HG2 LYS A 15 0.184 9.714 2.351 1.00 0.00 H new ATOM 0 HG3 LYS A 15 1.201 8.399 2.907 1.00 0.00 H new ATOM 0 HD2 LYS A 15 3.171 9.422 1.829 1.00 0.00 H new ATOM 0 HD3 LYS A 15 2.173 10.701 1.165 1.00 0.00 H new ATOM 0 HE2 LYS A 15 3.325 11.510 3.160 1.00 0.00 H new ATOM 0 HE3 LYS A 15 1.598 11.462 3.454 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 2.963 10.562 5.288 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 1.831 9.447 4.689 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 3.470 9.300 4.271 1.00 0.00 H new ATOM 233 N PRO A 16 0.193 6.199 -1.290 1.00 0.00 N ATOM 234 CA PRO A 16 -0.048 5.759 -2.669 1.00 0.00 C ATOM 235 C PRO A 16 -1.190 4.749 -2.767 1.00 0.00 C ATOM 236 O PRO A 16 -1.778 4.559 -3.833 1.00 0.00 O ATOM 237 CB PRO A 16 1.278 5.119 -3.086 1.00 0.00 C ATOM 238 CG PRO A 16 1.920 4.697 -1.810 1.00 0.00 C ATOM 239 CD PRO A 16 1.482 5.692 -0.771 1.00 0.00 C ATOM 0 HA PRO A 16 -0.349 6.588 -3.310 1.00 0.00 H new ATOM 0 HB2 PRO A 16 1.115 4.267 -3.746 1.00 0.00 H new ATOM 0 HB3 PRO A 16 1.905 5.827 -3.628 1.00 0.00 H new ATOM 0 HG2 PRO A 16 1.614 3.687 -1.536 1.00 0.00 H new ATOM 0 HG3 PRO A 16 3.006 4.686 -1.905 1.00 0.00 H new ATOM 0 HD2 PRO A 16 1.364 5.224 0.206 1.00 0.00 H new ATOM 0 HD3 PRO A 16 2.210 6.495 -0.654 1.00 0.00 H new ATOM 247 N CYS A 17 -1.510 4.118 -1.645 1.00 0.00 N ATOM 248 CA CYS A 17 -2.581 3.135 -1.594 1.00 0.00 C ATOM 249 C CYS A 17 -3.940 3.826 -1.647 1.00 0.00 C ATOM 250 O CYS A 17 -4.922 3.274 -2.154 1.00 0.00 O ATOM 251 CB CYS A 17 -2.464 2.297 -0.323 1.00 0.00 C ATOM 252 SG CYS A 17 -3.583 0.871 -0.268 1.00 0.00 S ATOM 0 H CYS A 17 -1.039 4.272 -0.753 1.00 0.00 H new ATOM 0 HA CYS A 17 -2.493 2.477 -2.459 1.00 0.00 H new ATOM 0 HB2 CYS A 17 -1.437 1.943 -0.228 1.00 0.00 H new ATOM 0 HB3 CYS A 17 -2.663 2.934 0.539 1.00 0.00 H new ATOM 257 N LYS A 18 -3.990 5.045 -1.123 1.00 0.00 N ATOM 258 CA LYS A 18 -5.186 5.852 -1.189 1.00 0.00 C ATOM 259 C LYS A 18 -5.533 6.173 -2.637 1.00 0.00 C ATOM 260 O LYS A 18 -6.700 6.166 -3.028 1.00 0.00 O ATOM 261 CB LYS A 18 -4.987 7.145 -0.418 1.00 0.00 C ATOM 262 CG LYS A 18 -6.208 8.021 -0.463 1.00 0.00 C ATOM 263 CD LYS A 18 -5.946 9.396 0.126 1.00 0.00 C ATOM 264 CE LYS A 18 -7.222 10.218 0.205 1.00 0.00 C ATOM 265 NZ LYS A 18 -6.961 11.615 0.637 1.00 0.00 N ATOM 0 H LYS A 18 -3.207 5.492 -0.646 1.00 0.00 H new ATOM 0 HA LYS A 18 -6.006 5.288 -0.744 1.00 0.00 H new ATOM 0 HB2 LYS A 18 -4.744 6.915 0.619 1.00 0.00 H new ATOM 0 HB3 LYS A 18 -4.137 7.687 -0.832 1.00 0.00 H new ATOM 0 HG2 LYS A 18 -6.540 8.127 -1.496 1.00 0.00 H new ATOM 0 HG3 LYS A 18 -7.019 7.541 0.085 1.00 0.00 H new ATOM 0 HD2 LYS A 18 -5.517 9.291 1.122 1.00 0.00 H new ATOM 0 HD3 LYS A 18 -5.211 9.921 -0.484 1.00 0.00 H new ATOM 0 HE2 LYS A 18 -7.709 10.226 -0.770 1.00 0.00 H new ATOM 0 HE3 LYS A 18 -7.914 9.746 0.903 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 -7.858 12.139 0.677 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 -6.520 11.610 1.579 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 -6.322 12.075 -0.042 1.00 0.00 H new ATOM 279 N LYS A 19 -4.500 6.410 -3.437 1.00 0.00 N ATOM 280 CA LYS A 19 -4.668 6.754 -4.847 1.00 0.00 C ATOM 281 C LYS A 19 -5.004 5.505 -5.648 1.00 0.00 C ATOM 282 O LYS A 19 -5.165 5.544 -6.869 1.00 0.00 O ATOM 283 CB LYS A 19 -3.392 7.401 -5.397 1.00 0.00 C ATOM 284 CG LYS A 19 -3.141 8.817 -4.897 1.00 0.00 C ATOM 285 CD LYS A 19 -4.221 9.776 -5.375 1.00 0.00 C ATOM 286 CE LYS A 19 -3.854 11.229 -5.102 1.00 0.00 C ATOM 287 NZ LYS A 19 -3.706 11.513 -3.652 1.00 0.00 N ATOM 0 H LYS A 19 -3.528 6.370 -3.131 1.00 0.00 H new ATOM 0 HA LYS A 19 -5.486 7.468 -4.937 1.00 0.00 H new ATOM 0 HB2 LYS A 19 -2.539 6.778 -5.130 1.00 0.00 H new ATOM 0 HB3 LYS A 19 -3.447 7.417 -6.485 1.00 0.00 H new ATOM 0 HG2 LYS A 19 -3.107 8.819 -3.808 1.00 0.00 H new ATOM 0 HG3 LYS A 19 -2.167 9.160 -5.246 1.00 0.00 H new ATOM 0 HD2 LYS A 19 -4.382 9.637 -6.444 1.00 0.00 H new ATOM 0 HD3 LYS A 19 -5.162 9.540 -4.878 1.00 0.00 H new ATOM 0 HE2 LYS A 19 -2.921 11.467 -5.613 1.00 0.00 H new ATOM 0 HE3 LYS A 19 -4.622 11.880 -5.520 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 -3.473 12.518 -3.517 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 -4.598 11.296 -3.163 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 -2.943 10.925 -3.259 1.00 0.00 H new ATOM 301 N ALA A 20 -5.112 4.403 -4.931 1.00 0.00 N ATOM 302 CA ALA A 20 -5.414 3.116 -5.526 1.00 0.00 C ATOM 303 C ALA A 20 -6.850 2.720 -5.215 1.00 0.00 C ATOM 304 O ALA A 20 -7.368 1.730 -5.738 1.00 0.00 O ATOM 305 CB ALA A 20 -4.449 2.068 -5.004 1.00 0.00 C ATOM 0 H ALA A 20 -4.993 4.375 -3.918 1.00 0.00 H new ATOM 0 HA ALA A 20 -5.302 3.187 -6.608 1.00 0.00 H new ATOM 0 HB1 ALA A 20 -4.681 1.103 -5.455 1.00 0.00 H new ATOM 0 HB2 ALA A 20 -3.429 2.353 -5.261 1.00 0.00 H new ATOM 0 HB3 ALA A 20 -4.543 1.994 -3.921 1.00 0.00 H new ATOM 311 N GLY A 21 -7.485 3.510 -4.355 1.00 0.00 N ATOM 312 CA GLY A 21 -8.850 3.241 -3.955 1.00 0.00 C ATOM 313 C GLY A 21 -8.949 2.070 -3.001 1.00 0.00 C ATOM 314 O GLY A 21 -10.006 1.449 -2.876 1.00 0.00 O ATOM 0 H GLY A 21 -7.072 4.338 -3.926 1.00 0.00 H new ATOM 0 HA2 GLY A 21 -9.269 4.129 -3.482 1.00 0.00 H new ATOM 0 HA3 GLY A 21 -9.452 3.037 -4.840 1.00 0.00 H new ATOM 318 N MET A 22 -7.851 1.764 -2.322 1.00 0.00 N ATOM 319 CA MET A 22 -7.827 0.637 -1.404 1.00 0.00 C ATOM 320 C MET A 22 -8.039 1.111 0.024 1.00 0.00 C ATOM 321 O MET A 22 -8.247 2.302 0.263 1.00 0.00 O ATOM 322 CB MET A 22 -6.510 -0.126 -1.509 1.00 0.00 C ATOM 323 CG MET A 22 -6.151 -0.543 -2.922 1.00 0.00 C ATOM 324 SD MET A 22 -7.391 -1.609 -3.677 1.00 0.00 S ATOM 325 CE MET A 22 -6.689 -1.816 -5.312 1.00 0.00 C ATOM 0 H MET A 22 -6.972 2.277 -2.390 1.00 0.00 H new ATOM 0 HA MET A 22 -8.639 -0.037 -1.679 1.00 0.00 H new ATOM 0 HB2 MET A 22 -5.709 0.496 -1.110 1.00 0.00 H new ATOM 0 HB3 MET A 22 -6.566 -1.016 -0.882 1.00 0.00 H new ATOM 0 HG2 MET A 22 -6.023 0.348 -3.537 1.00 0.00 H new ATOM 0 HG3 MET A 22 -5.193 -1.062 -2.909 1.00 0.00 H new ATOM 0 HE1 MET A 22 -7.340 -2.455 -5.909 1.00 0.00 H new ATOM 0 HE2 MET A 22 -6.595 -0.843 -5.793 1.00 0.00 H new ATOM 0 HE3 MET A 22 -5.705 -2.277 -5.230 1.00 0.00 H new ATOM 335 N ARG A 23 -7.986 0.195 0.972 1.00 0.00 N ATOM 336 CA ARG A 23 -8.229 0.556 2.359 1.00 0.00 C ATOM 337 C ARG A 23 -6.923 0.947 3.053 1.00 0.00 C ATOM 338 O ARG A 23 -6.681 2.127 3.307 1.00 0.00 O ATOM 339 CB ARG A 23 -8.936 -0.584 3.095 1.00 0.00 C ATOM 340 CG ARG A 23 -9.571 -0.153 4.402 1.00 0.00 C ATOM 341 CD ARG A 23 -10.884 -0.879 4.657 1.00 0.00 C ATOM 342 NE ARG A 23 -10.746 -2.330 4.556 1.00 0.00 N ATOM 343 CZ ARG A 23 -11.021 -3.176 5.549 1.00 0.00 C ATOM 344 NH1 ARG A 23 -11.405 -2.723 6.736 1.00 0.00 N ATOM 345 NH2 ARG A 23 -10.904 -4.478 5.353 1.00 0.00 N ATOM 0 H ARG A 23 -7.780 -0.791 0.813 1.00 0.00 H new ATOM 0 HA ARG A 23 -8.887 1.425 2.382 1.00 0.00 H new ATOM 0 HB2 ARG A 23 -9.705 -1.004 2.447 1.00 0.00 H new ATOM 0 HB3 ARG A 23 -8.218 -1.379 3.293 1.00 0.00 H new ATOM 0 HG2 ARG A 23 -8.882 -0.349 5.223 1.00 0.00 H new ATOM 0 HG3 ARG A 23 -9.748 0.922 4.383 1.00 0.00 H new ATOM 0 HD2 ARG A 23 -11.253 -0.620 5.649 1.00 0.00 H new ATOM 0 HD3 ARG A 23 -11.631 -0.537 3.940 1.00 0.00 H new ATOM 0 HE ARG A 23 -10.419 -2.720 3.672 1.00 0.00 H new ATOM 0 HH11 ARG A 23 -11.492 -1.719 6.895 1.00 0.00 H new ATOM 0 HH12 ARG A 23 -11.613 -3.379 7.489 1.00 0.00 H new ATOM 0 HH21 ARG A 23 -10.604 -4.832 4.445 1.00 0.00 H new ATOM 0 HH22 ARG A 23 -11.113 -5.129 6.110 1.00 0.00 H new ATOM 359 N PHE A 24 -6.078 -0.035 3.346 1.00 0.00 N ATOM 360 CA PHE A 24 -4.766 0.237 3.928 1.00 0.00 C ATOM 361 C PHE A 24 -3.687 -0.400 3.070 1.00 0.00 C ATOM 362 O PHE A 24 -3.986 -1.134 2.134 1.00 0.00 O ATOM 363 CB PHE A 24 -4.636 -0.312 5.355 1.00 0.00 C ATOM 364 CG PHE A 24 -5.918 -0.766 5.980 1.00 0.00 C ATOM 365 CD1 PHE A 24 -6.379 -2.040 5.738 1.00 0.00 C ATOM 366 CD2 PHE A 24 -6.653 0.068 6.804 1.00 0.00 C ATOM 367 CE1 PHE A 24 -7.548 -2.487 6.300 1.00 0.00 C ATOM 368 CE2 PHE A 24 -7.831 -0.372 7.376 1.00 0.00 C ATOM 369 CZ PHE A 24 -8.279 -1.654 7.125 1.00 0.00 C ATOM 0 H PHE A 24 -6.276 -1.024 3.191 1.00 0.00 H new ATOM 0 HA PHE A 24 -4.650 1.320 3.966 1.00 0.00 H new ATOM 0 HB2 PHE A 24 -3.939 -1.150 5.343 1.00 0.00 H new ATOM 0 HB3 PHE A 24 -4.196 0.460 5.986 1.00 0.00 H new ATOM 0 HD1 PHE A 24 -5.812 -2.698 5.096 1.00 0.00 H new ATOM 0 HD2 PHE A 24 -6.303 1.070 7.001 1.00 0.00 H new ATOM 0 HE1 PHE A 24 -7.896 -3.489 6.098 1.00 0.00 H new ATOM 0 HE2 PHE A 24 -8.400 0.285 8.018 1.00 0.00 H new ATOM 0 HZ PHE A 24 -9.198 -2.004 7.572 1.00 0.00 H new ATOM 379 N GLY A 25 -2.442 -0.139 3.421 1.00 0.00 N ATOM 380 CA GLY A 25 -1.322 -0.690 2.690 1.00 0.00 C ATOM 381 C GLY A 25 -0.359 -1.398 3.615 1.00 0.00 C ATOM 382 O GLY A 25 0.395 -0.755 4.343 1.00 0.00 O ATOM 0 H GLY A 25 -2.183 0.453 4.210 1.00 0.00 H new ATOM 0 HA2 GLY A 25 -1.685 -1.388 1.936 1.00 0.00 H new ATOM 0 HA3 GLY A 25 -0.802 0.109 2.161 1.00 0.00 H new ATOM 386 N LYS A 26 -0.392 -2.718 3.600 1.00 0.00 N ATOM 387 CA LYS A 26 0.450 -3.518 4.474 1.00 0.00 C ATOM 388 C LYS A 26 1.785 -3.798 3.796 1.00 0.00 C ATOM 389 O LYS A 26 1.883 -3.806 2.564 1.00 0.00 O ATOM 390 CB LYS A 26 -0.255 -4.832 4.823 1.00 0.00 C ATOM 391 CG LYS A 26 -0.415 -5.767 3.636 1.00 0.00 C ATOM 392 CD LYS A 26 -1.327 -6.941 3.949 1.00 0.00 C ATOM 393 CE LYS A 26 -0.798 -7.783 5.097 1.00 0.00 C ATOM 394 NZ LYS A 26 -1.693 -8.930 5.393 1.00 0.00 N ATOM 0 H LYS A 26 -0.998 -3.264 2.987 1.00 0.00 H new ATOM 0 HA LYS A 26 0.634 -2.965 5.395 1.00 0.00 H new ATOM 0 HB2 LYS A 26 0.309 -5.342 5.604 1.00 0.00 H new ATOM 0 HB3 LYS A 26 -1.239 -4.609 5.235 1.00 0.00 H new ATOM 0 HG2 LYS A 26 -0.819 -5.211 2.790 1.00 0.00 H new ATOM 0 HG3 LYS A 26 0.564 -6.140 3.335 1.00 0.00 H new ATOM 0 HD2 LYS A 26 -2.321 -6.571 4.199 1.00 0.00 H new ATOM 0 HD3 LYS A 26 -1.433 -7.564 3.061 1.00 0.00 H new ATOM 0 HE2 LYS A 26 0.197 -8.152 4.849 1.00 0.00 H new ATOM 0 HE3 LYS A 26 -0.695 -7.162 5.987 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 -1.300 -9.482 6.182 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 -2.636 -8.577 5.653 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 -1.771 -9.536 4.551 1.00 0.00 H new ATOM 408 N CYS A 27 2.813 -4.011 4.595 1.00 0.00 N ATOM 409 CA CYS A 27 4.136 -4.258 4.064 1.00 0.00 C ATOM 410 C CYS A 27 4.290 -5.703 3.615 1.00 0.00 C ATOM 411 O CYS A 27 4.178 -6.633 4.419 1.00 0.00 O ATOM 412 CB CYS A 27 5.196 -3.936 5.108 1.00 0.00 C ATOM 413 SG CYS A 27 6.865 -3.754 4.411 1.00 0.00 S ATOM 0 H CYS A 27 2.756 -4.018 5.613 1.00 0.00 H new ATOM 0 HA CYS A 27 4.269 -3.609 3.198 1.00 0.00 H new ATOM 0 HB2 CYS A 27 4.922 -3.014 5.621 1.00 0.00 H new ATOM 0 HB3 CYS A 27 5.208 -4.726 5.858 1.00 0.00 H new ATOM 418 N ILE A 28 4.542 -5.884 2.329 1.00 0.00 N ATOM 419 CA ILE A 28 4.854 -7.180 1.783 1.00 0.00 C ATOM 420 C ILE A 28 6.341 -7.208 1.470 1.00 0.00 C ATOM 421 O ILE A 28 6.983 -6.160 1.464 1.00 0.00 O ATOM 422 CB ILE A 28 3.973 -7.481 0.533 1.00 0.00 C ATOM 423 CG1 ILE A 28 2.904 -8.526 0.870 1.00 0.00 C ATOM 424 CG2 ILE A 28 4.802 -7.951 -0.648 1.00 0.00 C ATOM 425 CD1 ILE A 28 2.131 -8.225 2.132 1.00 0.00 C ATOM 0 H ILE A 28 4.534 -5.132 1.640 1.00 0.00 H new ATOM 0 HA ILE A 28 4.629 -7.967 2.503 1.00 0.00 H new ATOM 0 HB ILE A 28 3.489 -6.547 0.248 1.00 0.00 H new ATOM 0 HG12 ILE A 28 2.206 -8.599 0.036 1.00 0.00 H new ATOM 0 HG13 ILE A 28 3.382 -9.500 0.972 1.00 0.00 H new ATOM 0 HG21 ILE A 28 4.147 -8.149 -1.496 1.00 0.00 H new ATOM 0 HG22 ILE A 28 5.522 -7.178 -0.918 1.00 0.00 H new ATOM 0 HG23 ILE A 28 5.333 -8.864 -0.379 1.00 0.00 H new ATOM 0 HD11 ILE A 28 1.394 -9.009 2.303 1.00 0.00 H new ATOM 0 HD12 ILE A 28 2.817 -8.182 2.978 1.00 0.00 H new ATOM 0 HD13 ILE A 28 1.623 -7.266 2.028 1.00 0.00 H new ATOM 437 N ASN A 29 6.884 -8.401 1.263 1.00 0.00 N ATOM 438 CA ASN A 29 8.318 -8.587 1.028 1.00 0.00 C ATOM 439 C ASN A 29 8.802 -7.777 -0.172 1.00 0.00 C ATOM 440 O ASN A 29 8.867 -8.274 -1.299 1.00 0.00 O ATOM 441 CB ASN A 29 8.632 -10.073 0.826 1.00 0.00 C ATOM 442 CG ASN A 29 8.072 -10.929 1.943 1.00 0.00 C ATOM 443 OD1 ASN A 29 7.942 -10.352 3.125 1.00 0.00 O flip ATOM 444 ND2 ASN A 29 7.739 -12.097 1.746 1.00 0.00 N flip ATOM 0 H ASN A 29 6.347 -9.268 1.252 1.00 0.00 H new ATOM 0 HA ASN A 29 8.849 -8.224 1.908 1.00 0.00 H new ATOM 0 HB2 ASN A 29 8.219 -10.404 -0.127 1.00 0.00 H new ATOM 0 HB3 ASN A 29 9.712 -10.211 0.770 1.00 0.00 H new ATOM 0 HD21 ASN A 29 7.853 -12.511 0.821 1.00 0.00 H new ATOM 0 HD22 ASN A 29 7.349 -12.651 2.508 1.00 0.00 H new ATOM 451 N GLY A 30 9.123 -6.516 0.085 1.00 0.00 N ATOM 452 CA GLY A 30 9.632 -5.640 -0.945 1.00 0.00 C ATOM 453 C GLY A 30 8.562 -4.743 -1.536 1.00 0.00 C ATOM 454 O GLY A 30 8.869 -3.677 -2.063 1.00 0.00 O ATOM 0 H GLY A 30 9.037 -6.082 1.004 1.00 0.00 H new ATOM 0 HA2 GLY A 30 10.428 -5.022 -0.529 1.00 0.00 H new ATOM 0 HA3 GLY A 30 10.076 -6.240 -1.739 1.00 0.00 H new ATOM 458 N LYS A 31 7.304 -5.148 -1.432 1.00 0.00 N ATOM 459 CA LYS A 31 6.241 -4.450 -2.141 1.00 0.00 C ATOM 460 C LYS A 31 5.176 -3.948 -1.172 1.00 0.00 C ATOM 461 O LYS A 31 4.971 -4.527 -0.107 1.00 0.00 O ATOM 462 CB LYS A 31 5.606 -5.382 -3.181 1.00 0.00 C ATOM 463 CG LYS A 31 4.988 -4.658 -4.368 1.00 0.00 C ATOM 464 CD LYS A 31 6.054 -3.996 -5.231 1.00 0.00 C ATOM 465 CE LYS A 31 5.453 -3.288 -6.436 1.00 0.00 C ATOM 466 NZ LYS A 31 4.751 -4.227 -7.352 1.00 0.00 N ATOM 0 H LYS A 31 6.997 -5.944 -0.873 1.00 0.00 H new ATOM 0 HA LYS A 31 6.676 -3.588 -2.647 1.00 0.00 H new ATOM 0 HB2 LYS A 31 6.366 -6.073 -3.546 1.00 0.00 H new ATOM 0 HB3 LYS A 31 4.837 -5.982 -2.694 1.00 0.00 H new ATOM 0 HG2 LYS A 31 4.417 -5.365 -4.970 1.00 0.00 H new ATOM 0 HG3 LYS A 31 4.286 -3.904 -4.011 1.00 0.00 H new ATOM 0 HD2 LYS A 31 6.613 -3.278 -4.630 1.00 0.00 H new ATOM 0 HD3 LYS A 31 6.765 -4.749 -5.570 1.00 0.00 H new ATOM 0 HE2 LYS A 31 4.753 -2.526 -6.094 1.00 0.00 H new ATOM 0 HE3 LYS A 31 6.243 -2.773 -6.983 1.00 0.00 H new ATOM 0 HZ1 LYS A 31 4.522 -3.739 -8.241 1.00 0.00 H new ATOM 0 HZ2 LYS A 31 5.366 -5.041 -7.553 1.00 0.00 H new ATOM 0 HZ3 LYS A 31 3.873 -4.559 -6.903 1.00 0.00 H new ATOM 480 N CYS A 32 4.517 -2.862 -1.535 1.00 0.00 N ATOM 481 CA CYS A 32 3.370 -2.386 -0.783 1.00 0.00 C ATOM 482 C CYS A 32 2.111 -3.095 -1.263 1.00 0.00 C ATOM 483 O CYS A 32 1.686 -2.921 -2.407 1.00 0.00 O ATOM 484 CB CYS A 32 3.205 -0.872 -0.932 1.00 0.00 C ATOM 485 SG CYS A 32 4.568 0.113 -0.228 1.00 0.00 S ATOM 0 H CYS A 32 4.757 -2.293 -2.347 1.00 0.00 H new ATOM 0 HA CYS A 32 3.534 -2.608 0.272 1.00 0.00 H new ATOM 0 HB2 CYS A 32 3.111 -0.633 -1.991 1.00 0.00 H new ATOM 0 HB3 CYS A 32 2.273 -0.572 -0.453 1.00 0.00 H new ATOM 490 N ASP A 33 1.533 -3.905 -0.395 1.00 0.00 N ATOM 491 CA ASP A 33 0.335 -4.662 -0.744 1.00 0.00 C ATOM 492 C ASP A 33 -0.859 -4.101 0.003 1.00 0.00 C ATOM 493 O ASP A 33 -0.855 -4.025 1.226 1.00 0.00 O ATOM 494 CB ASP A 33 0.513 -6.141 -0.406 1.00 0.00 C ATOM 495 CG ASP A 33 -0.624 -7.005 -0.919 1.00 0.00 C ATOM 496 OD1 ASP A 33 -0.694 -7.251 -2.143 1.00 0.00 O ATOM 497 OD2 ASP A 33 -1.473 -7.417 -0.103 1.00 0.00 O ATOM 0 H ASP A 33 1.869 -4.058 0.556 1.00 0.00 H new ATOM 0 HA ASP A 33 0.166 -4.572 -1.817 1.00 0.00 H new ATOM 0 HB2 ASP A 33 1.452 -6.495 -0.831 1.00 0.00 H new ATOM 0 HB3 ASP A 33 0.590 -6.255 0.675 1.00 0.00 H new ATOM 502 N CYS A 34 -1.875 -3.702 -0.725 1.00 0.00 N ATOM 503 CA CYS A 34 -3.013 -3.041 -0.116 1.00 0.00 C ATOM 504 C CYS A 34 -4.082 -4.025 0.321 1.00 0.00 C ATOM 505 O CYS A 34 -4.191 -5.132 -0.203 1.00 0.00 O ATOM 506 CB CYS A 34 -3.621 -2.026 -1.073 1.00 0.00 C ATOM 507 SG CYS A 34 -2.603 -0.544 -1.340 1.00 0.00 S ATOM 0 H CYS A 34 -1.941 -3.821 -1.736 1.00 0.00 H new ATOM 0 HA CYS A 34 -2.640 -2.530 0.772 1.00 0.00 H new ATOM 0 HB2 CYS A 34 -3.796 -2.510 -2.034 1.00 0.00 H new ATOM 0 HB3 CYS A 34 -4.594 -1.720 -0.689 1.00 0.00 H new ATOM 512 N THR A 35 -4.853 -3.612 1.306 1.00 0.00 N ATOM 513 CA THR A 35 -6.015 -4.354 1.732 1.00 0.00 C ATOM 514 C THR A 35 -7.251 -3.744 1.090 1.00 0.00 C ATOM 515 O THR A 35 -7.429 -2.527 1.137 1.00 0.00 O ATOM 516 CB THR A 35 -6.161 -4.289 3.255 1.00 0.00 C ATOM 517 OG1 THR A 35 -4.936 -4.699 3.880 1.00 0.00 O ATOM 518 CG2 THR A 35 -7.309 -5.161 3.738 1.00 0.00 C ATOM 0 H THR A 35 -4.689 -2.753 1.831 1.00 0.00 H new ATOM 0 HA THR A 35 -5.903 -5.396 1.431 1.00 0.00 H new ATOM 0 HB THR A 35 -6.383 -3.258 3.531 1.00 0.00 H new ATOM 0 HG1 THR A 35 -5.035 -4.654 4.854 1.00 0.00 H new ATOM 0 HG21 THR A 35 -7.386 -5.093 4.823 1.00 0.00 H new ATOM 0 HG22 THR A 35 -8.240 -4.820 3.286 1.00 0.00 H new ATOM 0 HG23 THR A 35 -7.125 -6.196 3.452 1.00 0.00 H new ATOM 526 N PRO A 36 -8.108 -4.557 0.466 1.00 0.00 N ATOM 527 CA PRO A 36 -9.334 -4.059 -0.135 1.00 0.00 C ATOM 528 C PRO A 36 -10.324 -3.600 0.930 1.00 0.00 C ATOM 529 O PRO A 36 -10.285 -4.067 2.074 1.00 0.00 O ATOM 530 CB PRO A 36 -9.893 -5.253 -0.920 1.00 0.00 C ATOM 531 CG PRO A 36 -8.834 -6.306 -0.886 1.00 0.00 C ATOM 532 CD PRO A 36 -7.962 -6.009 0.301 1.00 0.00 C ATOM 0 HA PRO A 36 -9.154 -3.192 -0.770 1.00 0.00 H new ATOM 0 HB2 PRO A 36 -10.817 -5.616 -0.471 1.00 0.00 H new ATOM 0 HB3 PRO A 36 -10.127 -4.969 -1.946 1.00 0.00 H new ATOM 0 HG2 PRO A 36 -9.278 -7.298 -0.801 1.00 0.00 H new ATOM 0 HG3 PRO A 36 -8.250 -6.296 -1.806 1.00 0.00 H new ATOM 0 HD2 PRO A 36 -8.290 -6.551 1.188 1.00 0.00 H new ATOM 0 HD3 PRO A 36 -6.925 -6.292 0.120 1.00 0.00 H new ATOM 540 N LYS A 37 -11.177 -2.661 0.562 1.00 0.00 N ATOM 541 CA LYS A 37 -12.199 -2.163 1.465 1.00 0.00 C ATOM 542 C LYS A 37 -13.259 -3.229 1.690 1.00 0.00 C ATOM 543 O LYS A 37 -14.177 -3.351 0.851 1.00 0.00 O ATOM 544 CB LYS A 37 -12.836 -0.885 0.913 1.00 0.00 C ATOM 545 CG LYS A 37 -11.859 0.271 0.766 1.00 0.00 C ATOM 546 CD LYS A 37 -12.558 1.536 0.295 1.00 0.00 C ATOM 547 CE LYS A 37 -11.590 2.704 0.196 1.00 0.00 C ATOM 548 NZ LYS A 37 -12.272 3.958 -0.219 1.00 0.00 N ATOM 549 OXT LYS A 37 -13.163 -3.957 2.692 1.00 0.00 O ATOM 0 H LYS A 37 -11.182 -2.226 -0.361 1.00 0.00 H new ATOM 0 HA LYS A 37 -11.731 -1.923 2.420 1.00 0.00 H new ATOM 0 HB2 LYS A 37 -13.278 -1.101 -0.059 1.00 0.00 H new ATOM 0 HB3 LYS A 37 -13.649 -0.581 1.572 1.00 0.00 H new ATOM 0 HG2 LYS A 37 -11.370 0.459 1.722 1.00 0.00 H new ATOM 0 HG3 LYS A 37 -11.078 0.000 0.056 1.00 0.00 H new ATOM 0 HD2 LYS A 37 -13.017 1.359 -0.678 1.00 0.00 H new ATOM 0 HD3 LYS A 37 -13.363 1.787 0.986 1.00 0.00 H new ATOM 0 HE2 LYS A 37 -11.106 2.857 1.161 1.00 0.00 H new ATOM 0 HE3 LYS A 37 -10.804 2.464 -0.521 1.00 0.00 H new ATOM 0 HZ1 LYS A 37 -11.577 4.729 -0.274 1.00 0.00 H new ATOM 0 HZ2 LYS A 37 -12.713 3.821 -1.151 1.00 0.00 H new ATOM 0 HZ3 LYS A 37 -13.005 4.202 0.478 1.00 0.00 H new TER 563 LYS A 37