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= -0.511 K(o=-0.48,f=-3!) USER MOD Set 1.2: A 47 ASN : amide:sc= 0.0318 K(o=-0.48,f=-4.2!) USER MOD Single : A 1 LEU N :NH3+ 134:sc= 0.00603 (180deg=0) USER MOD Single : A 2 LYS NZ :NH3+ -141:sc= 1.17 (180deg=0.578) USER MOD Single : A 5 GLN :FLIP amide:sc= -0.148 F(o=-1.8,f=-0.15) USER MOD Single : A 6 HIS : no HD1:sc= 0 X(o=0,f=-0.0055) 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= -0.0607 K(o=-0.061,f=-5.2!) USER MOD Single : A 16 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 17 LYS NZ :NH3+ -167:sc= -0.0184 (180deg=-0.232) USER MOD Single : A 20 TYR OH : rot 180:sc= 0 USER MOD Single : A 21 HIS : no HD1:sc= -0.431 X(o=-0.43,f=-0.023) USER MOD Single : A 23 THR OG1 : rot 61:sc= 0.776 USER MOD Single : A 25 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 29 ASN : amide:sc= 0 K(o=0,f=-1.2) USER MOD Single : A 31 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 35 GLN : amide:sc= -0.832 X(o=-0.83,f=-1.2) USER MOD Single : A 38 SER OG : rot 150:sc=-0.00469 USER MOD Single : A 39 SER OG : rot 180:sc= 0 USER MOD Single : A 40 SER OG : rot 38:sc= 0.0303 USER MOD Single : A 42 SER OG : rot 180:sc= 0 USER MOD Single : A 44 THR OG1 : rot -149:sc= -3.58! USER MOD Single : A 46 ASN : amide:sc= -0.151 K(o=-0.15,f=-0.67) USER MOD Single : A 48 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 51 SER OG : rot 180:sc= 0.0164 USER MOD Single : A 52 THR OG1 : rot 180:sc= 0 USER MOD Single : A 56 ASN : amide:sc= 0.914 K(o=0.91,f=-11!) USER MOD Single : A 57 LYS NZ :NH3+ -173:sc= 0 (180deg=-0.0683) USER MOD ----------------------------------------------------------------- ATOM 1 N LEU A 1 4.242 14.480 2.094 1.00 0.00 N ATOM 2 CA LEU A 1 4.345 13.157 2.676 1.00 0.00 C ATOM 3 C LEU A 1 5.510 12.414 2.141 1.00 0.00 C ATOM 4 O LEU A 1 5.760 12.407 0.939 1.00 0.00 O ATOM 5 CB LEU A 1 3.094 12.322 2.463 1.00 0.00 C ATOM 6 CG LEU A 1 1.894 12.661 3.312 1.00 0.00 C ATOM 7 CD1 LEU A 1 0.766 11.719 2.988 1.00 0.00 C ATOM 8 CD2 LEU A 1 2.252 12.560 4.774 1.00 0.00 C ATOM 0 H1 LEU A 1 3.258 14.659 1.810 1.00 0.00 H new ATOM 0 H2 LEU A 1 4.535 15.191 2.794 1.00 0.00 H new ATOM 0 H3 LEU A 1 4.860 14.541 1.259 1.00 0.00 H new ATOM 0 HA LEU A 1 4.473 13.321 3.746 1.00 0.00 H new ATOM 0 HB2 LEU A 1 2.804 12.407 1.416 1.00 0.00 H new ATOM 0 HB3 LEU A 1 3.350 11.277 2.639 1.00 0.00 H new ATOM 0 HG LEU A 1 1.579 13.683 3.099 1.00 0.00 H new ATOM 0 HD11 LEU A 1 -0.101 11.964 3.602 1.00 0.00 H new ATOM 0 HD12 LEU A 1 0.503 11.815 1.934 1.00 0.00 H new ATOM 0 HD13 LEU A 1 1.077 10.695 3.193 1.00 0.00 H new ATOM 0 HD21 LEU A 1 1.380 12.806 5.380 1.00 0.00 H new ATOM 0 HD22 LEU A 1 2.576 11.544 5.000 1.00 0.00 H new ATOM 0 HD23 LEU A 1 3.059 13.257 5.000 1.00 0.00 H new ATOM 22 N LYS A 2 6.250 11.849 3.025 1.00 0.00 N ATOM 23 CA LYS A 2 7.299 10.971 2.672 1.00 0.00 C ATOM 24 C LYS A 2 6.890 9.558 3.084 1.00 0.00 C ATOM 25 O LYS A 2 6.731 9.265 4.276 1.00 0.00 O ATOM 26 CB LYS A 2 8.650 11.439 3.245 1.00 0.00 C ATOM 27 CG LYS A 2 8.655 11.708 4.740 1.00 0.00 C ATOM 28 CD LYS A 2 10.016 12.154 5.218 1.00 0.00 C ATOM 29 CE LYS A 2 10.025 12.473 6.705 1.00 0.00 C ATOM 30 NZ LYS A 2 9.219 13.671 7.042 1.00 0.00 N ATOM 0 H LYS A 2 6.140 11.988 4.030 1.00 0.00 H new ATOM 0 HA LYS A 2 7.460 10.971 1.594 1.00 0.00 H new ATOM 0 HB2 LYS A 2 9.403 10.682 3.025 1.00 0.00 H new ATOM 0 HB3 LYS A 2 8.952 12.349 2.726 1.00 0.00 H new ATOM 0 HG2 LYS A 2 7.917 12.474 4.975 1.00 0.00 H new ATOM 0 HG3 LYS A 2 8.359 10.805 5.274 1.00 0.00 H new ATOM 0 HD2 LYS A 2 10.746 11.372 5.011 1.00 0.00 H new ATOM 0 HD3 LYS A 2 10.326 13.036 4.657 1.00 0.00 H new ATOM 0 HE2 LYS A 2 9.641 11.616 7.258 1.00 0.00 H new ATOM 0 HE3 LYS A 2 11.053 12.629 7.032 1.00 0.00 H new ATOM 0 HZ1 LYS A 2 9.707 14.222 7.777 1.00 0.00 H new ATOM 0 HZ2 LYS A 2 9.098 14.258 6.192 1.00 0.00 H new ATOM 0 HZ3 LYS A 2 8.286 13.374 7.394 1.00 0.00 H new ATOM 44 N CYS A 3 6.669 8.708 2.118 1.00 0.00 N ATOM 45 CA CYS A 3 6.090 7.407 2.394 1.00 0.00 C ATOM 46 C CYS A 3 6.923 6.297 1.745 1.00 0.00 C ATOM 47 O CYS A 3 7.754 6.556 0.847 1.00 0.00 O ATOM 48 CB CYS A 3 4.651 7.383 1.858 1.00 0.00 C ATOM 49 SG CYS A 3 3.732 8.960 2.102 1.00 0.00 S ATOM 0 H CYS A 3 6.877 8.885 1.135 1.00 0.00 H new ATOM 0 HA CYS A 3 6.083 7.232 3.470 1.00 0.00 H new ATOM 0 HB2 CYS A 3 4.675 7.150 0.794 1.00 0.00 H new ATOM 0 HB3 CYS A 3 4.105 6.577 2.349 1.00 0.00 H new ATOM 54 N PHE A 4 6.714 5.067 2.171 1.00 0.00 N ATOM 55 CA PHE A 4 7.481 3.957 1.649 1.00 0.00 C ATOM 56 C PHE A 4 6.902 3.512 0.329 1.00 0.00 C ATOM 57 O PHE A 4 5.976 2.721 0.303 1.00 0.00 O ATOM 58 CB PHE A 4 7.487 2.759 2.607 1.00 0.00 C ATOM 59 CG PHE A 4 8.036 3.028 3.968 1.00 0.00 C ATOM 60 CD1 PHE A 4 9.395 3.006 4.193 1.00 0.00 C ATOM 61 CD2 PHE A 4 7.193 3.285 5.025 1.00 0.00 C ATOM 62 CE1 PHE A 4 9.905 3.237 5.447 1.00 0.00 C ATOM 63 CE2 PHE A 4 7.696 3.514 6.281 1.00 0.00 C ATOM 64 CZ PHE A 4 9.054 3.493 6.493 1.00 0.00 C ATOM 0 H PHE A 4 6.021 4.813 2.875 1.00 0.00 H new ATOM 0 HA PHE A 4 8.506 4.305 1.525 1.00 0.00 H new ATOM 0 HB2 PHE A 4 6.465 2.395 2.712 1.00 0.00 H new ATOM 0 HB3 PHE A 4 8.067 1.956 2.153 1.00 0.00 H new ATOM 0 HD1 PHE A 4 10.068 2.804 3.373 1.00 0.00 H new ATOM 0 HD2 PHE A 4 6.125 3.307 4.864 1.00 0.00 H new ATOM 0 HE1 PHE A 4 10.973 3.217 5.610 1.00 0.00 H new ATOM 0 HE2 PHE A 4 7.024 3.711 7.104 1.00 0.00 H new ATOM 0 HZ PHE A 4 9.450 3.678 7.480 1.00 0.00 H new ATOM 74 N GLN A 5 7.376 4.072 -0.754 1.00 0.00 N ATOM 75 CA GLN A 5 6.877 3.651 -2.069 1.00 0.00 C ATOM 76 C GLN A 5 7.613 2.401 -2.567 1.00 0.00 C ATOM 77 O GLN A 5 7.011 1.465 -3.071 1.00 0.00 O ATOM 78 CB GLN A 5 7.022 4.777 -3.093 1.00 0.00 C ATOM 79 CG GLN A 5 6.462 4.448 -4.473 1.00 0.00 C ATOM 80 CD GLN A 5 6.670 5.553 -5.496 1.00 0.00 C ATOM 81 OE1 GLN A 5 7.762 6.266 -5.399 1.00 0.00 O flip ATOM 82 NE2 GLN A 5 5.860 5.731 -6.400 1.00 0.00 N flip ATOM 0 H GLN A 5 8.088 4.802 -0.771 1.00 0.00 H new ATOM 0 HA GLN A 5 5.820 3.410 -1.955 1.00 0.00 H new ATOM 0 HB2 GLN A 5 6.518 5.665 -2.712 1.00 0.00 H new ATOM 0 HB3 GLN A 5 8.078 5.027 -3.193 1.00 0.00 H new ATOM 0 HG2 GLN A 5 6.932 3.534 -4.838 1.00 0.00 H new ATOM 0 HG3 GLN A 5 5.395 4.244 -4.383 1.00 0.00 H new ATOM 0 HE21 GLN A 5 5.017 5.159 -6.449 1.00 0.00 H new ATOM 0 HE22 GLN A 5 6.030 6.451 -7.102 1.00 0.00 H new ATOM 91 N HIS A 6 8.911 2.378 -2.393 1.00 0.00 N ATOM 92 CA HIS A 6 9.715 1.234 -2.856 1.00 0.00 C ATOM 93 C HIS A 6 10.148 0.416 -1.662 1.00 0.00 C ATOM 94 O HIS A 6 11.051 -0.412 -1.743 1.00 0.00 O ATOM 95 CB HIS A 6 10.966 1.718 -3.617 1.00 0.00 C ATOM 96 CG HIS A 6 10.690 2.598 -4.803 1.00 0.00 C ATOM 97 ND1 HIS A 6 11.331 3.798 -5.030 1.00 0.00 N ATOM 98 CD2 HIS A 6 9.842 2.423 -5.849 1.00 0.00 C ATOM 99 CE1 HIS A 6 10.866 4.308 -6.176 1.00 0.00 C ATOM 100 NE2 HIS A 6 9.956 3.510 -6.715 1.00 0.00 N ATOM 0 H HIS A 6 9.445 3.121 -1.941 1.00 0.00 H new ATOM 0 HA HIS A 6 9.107 0.629 -3.529 1.00 0.00 H new ATOM 0 HB2 HIS A 6 11.607 2.261 -2.923 1.00 0.00 H new ATOM 0 HB3 HIS A 6 11.527 0.846 -3.954 1.00 0.00 H new ATOM 0 HD2 HIS A 6 9.185 1.577 -5.988 1.00 0.00 H new ATOM 0 HE1 HIS A 6 11.189 5.245 -6.605 1.00 0.00 H new ATOM 0 HE2 HIS A 6 9.444 3.660 -7.584 1.00 0.00 H new ATOM 108 N GLY A 7 9.510 0.675 -0.548 1.00 0.00 N ATOM 109 CA GLY A 7 9.925 0.090 0.708 1.00 0.00 C ATOM 110 C GLY A 7 10.826 1.068 1.421 1.00 0.00 C ATOM 111 O GLY A 7 11.080 0.964 2.612 1.00 0.00 O ATOM 0 H GLY A 7 8.698 1.289 -0.483 1.00 0.00 H new ATOM 0 HA2 GLY A 7 9.055 -0.141 1.323 1.00 0.00 H new ATOM 0 HA3 GLY A 7 10.450 -0.849 0.533 1.00 0.00 H new ATOM 115 N LYS A 8 11.300 2.023 0.649 1.00 0.00 N ATOM 116 CA LYS A 8 12.128 3.102 1.108 1.00 0.00 C ATOM 117 C LYS A 8 11.270 4.347 1.154 1.00 0.00 C ATOM 118 O LYS A 8 10.234 4.413 0.460 1.00 0.00 O ATOM 119 CB LYS A 8 13.261 3.336 0.121 1.00 0.00 C ATOM 120 CG LYS A 8 14.111 2.120 -0.169 1.00 0.00 C ATOM 121 CD LYS A 8 15.097 2.433 -1.265 1.00 0.00 C ATOM 122 CE LYS A 8 15.875 1.212 -1.692 1.00 0.00 C ATOM 123 NZ LYS A 8 16.728 1.509 -2.849 1.00 0.00 N ATOM 0 H LYS A 8 11.108 2.064 -0.352 1.00 0.00 H new ATOM 0 HA LYS A 8 12.544 2.867 2.087 1.00 0.00 H new ATOM 0 HB2 LYS A 8 12.838 3.698 -0.816 1.00 0.00 H new ATOM 0 HB3 LYS A 8 13.903 4.127 0.508 1.00 0.00 H new ATOM 0 HG2 LYS A 8 14.641 1.813 0.732 1.00 0.00 H new ATOM 0 HG3 LYS A 8 13.477 1.285 -0.466 1.00 0.00 H new ATOM 0 HD2 LYS A 8 14.566 2.843 -2.124 1.00 0.00 H new ATOM 0 HD3 LYS A 8 15.789 3.202 -0.921 1.00 0.00 H new ATOM 0 HE2 LYS A 8 16.490 0.860 -0.863 1.00 0.00 H new ATOM 0 HE3 LYS A 8 15.185 0.406 -1.942 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 17.252 0.653 -3.123 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 16.137 1.822 -3.645 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 17.401 2.262 -2.600 1.00 0.00 H new ATOM 137 N VAL A 9 11.686 5.311 1.918 1.00 0.00 N ATOM 138 CA VAL A 9 10.956 6.547 2.083 1.00 0.00 C ATOM 139 C VAL A 9 11.240 7.490 0.920 1.00 0.00 C ATOM 140 O VAL A 9 12.391 7.877 0.682 1.00 0.00 O ATOM 141 CB VAL A 9 11.336 7.239 3.412 1.00 0.00 C ATOM 142 CG1 VAL A 9 10.542 8.508 3.614 1.00 0.00 C ATOM 143 CG2 VAL A 9 11.131 6.302 4.575 1.00 0.00 C ATOM 0 H VAL A 9 12.552 5.268 2.455 1.00 0.00 H new ATOM 0 HA VAL A 9 9.893 6.308 2.103 1.00 0.00 H new ATOM 0 HB VAL A 9 12.392 7.505 3.359 1.00 0.00 H new ATOM 0 HG11 VAL A 9 10.831 8.972 4.557 1.00 0.00 H new ATOM 0 HG12 VAL A 9 10.743 9.197 2.794 1.00 0.00 H new ATOM 0 HG13 VAL A 9 9.478 8.272 3.637 1.00 0.00 H new ATOM 0 HG21 VAL A 9 11.404 6.807 5.502 1.00 0.00 H new ATOM 0 HG22 VAL A 9 10.084 6.002 4.620 1.00 0.00 H new ATOM 0 HG23 VAL A 9 11.757 5.419 4.445 1.00 0.00 H new ATOM 153 N VAL A 10 10.210 7.836 0.196 1.00 0.00 N ATOM 154 CA VAL A 10 10.325 8.738 -0.932 1.00 0.00 C ATOM 155 C VAL A 10 9.476 9.973 -0.665 1.00 0.00 C ATOM 156 O VAL A 10 8.488 9.898 0.079 1.00 0.00 O ATOM 157 CB VAL A 10 9.872 8.076 -2.270 1.00 0.00 C ATOM 158 CG1 VAL A 10 10.643 6.789 -2.532 1.00 0.00 C ATOM 159 CG2 VAL A 10 8.373 7.817 -2.288 1.00 0.00 C ATOM 0 H VAL A 10 9.262 7.502 0.368 1.00 0.00 H new ATOM 0 HA VAL A 10 11.376 9.005 -1.041 1.00 0.00 H new ATOM 0 HB VAL A 10 10.097 8.779 -3.072 1.00 0.00 H new ATOM 0 HG11 VAL A 10 10.307 6.348 -3.471 1.00 0.00 H new ATOM 0 HG12 VAL A 10 11.709 7.010 -2.595 1.00 0.00 H new ATOM 0 HG13 VAL A 10 10.466 6.086 -1.718 1.00 0.00 H new ATOM 0 HG21 VAL A 10 8.095 7.355 -3.235 1.00 0.00 H new ATOM 0 HG22 VAL A 10 8.109 7.149 -1.468 1.00 0.00 H new ATOM 0 HG23 VAL A 10 7.839 8.761 -2.174 1.00 0.00 H new ATOM 169 N THR A 11 9.858 11.085 -1.223 1.00 0.00 N ATOM 170 CA THR A 11 9.108 12.290 -1.051 1.00 0.00 C ATOM 171 C THR A 11 7.974 12.348 -2.086 1.00 0.00 C ATOM 172 O THR A 11 8.215 12.459 -3.297 1.00 0.00 O ATOM 173 CB THR A 11 10.015 13.526 -1.188 1.00 0.00 C ATOM 174 OG1 THR A 11 11.164 13.367 -0.321 1.00 0.00 O ATOM 175 CG2 THR A 11 9.259 14.788 -0.786 1.00 0.00 C ATOM 0 H THR A 11 10.691 11.180 -1.804 1.00 0.00 H new ATOM 0 HA THR A 11 8.681 12.292 -0.048 1.00 0.00 H new ATOM 0 HB THR A 11 10.333 13.619 -2.226 1.00 0.00 H new ATOM 0 HG1 THR A 11 11.747 14.150 -0.404 1.00 0.00 H new ATOM 0 HG21 THR A 11 9.914 15.653 -0.888 1.00 0.00 H new ATOM 0 HG22 THR A 11 8.390 14.913 -1.432 1.00 0.00 H new ATOM 0 HG23 THR A 11 8.932 14.702 0.250 1.00 0.00 H new ATOM 183 N CYS A 12 6.771 12.220 -1.614 1.00 0.00 N ATOM 184 CA CYS A 12 5.607 12.265 -2.442 1.00 0.00 C ATOM 185 C CYS A 12 5.168 13.704 -2.642 1.00 0.00 C ATOM 186 O CYS A 12 5.261 14.531 -1.718 1.00 0.00 O ATOM 187 CB CYS A 12 4.538 11.357 -1.846 1.00 0.00 C ATOM 188 SG CYS A 12 5.156 9.632 -1.734 1.00 0.00 S ATOM 0 H CYS A 12 6.569 12.079 -0.624 1.00 0.00 H new ATOM 0 HA CYS A 12 5.817 11.883 -3.441 1.00 0.00 H new ATOM 0 HB2 CYS A 12 4.258 11.715 -0.855 1.00 0.00 H new ATOM 0 HB3 CYS A 12 3.639 11.389 -2.462 1.00 0.00 H new ATOM 193 N HIS A 13 4.736 14.014 -3.852 1.00 0.00 N ATOM 194 CA HIS A 13 4.442 15.378 -4.258 1.00 0.00 C ATOM 195 C HIS A 13 3.162 15.912 -3.584 1.00 0.00 C ATOM 196 O HIS A 13 2.434 15.161 -2.939 1.00 0.00 O ATOM 197 CB HIS A 13 4.355 15.461 -5.801 1.00 0.00 C ATOM 198 CG HIS A 13 4.407 16.861 -6.330 1.00 0.00 C ATOM 199 ND1 HIS A 13 3.365 17.491 -6.977 1.00 0.00 N ATOM 200 CD2 HIS A 13 5.401 17.775 -6.246 1.00 0.00 C ATOM 201 CE1 HIS A 13 3.749 18.735 -7.249 1.00 0.00 C ATOM 202 NE2 HIS A 13 4.979 18.958 -6.824 1.00 0.00 N ATOM 0 H HIS A 13 4.578 13.323 -4.585 1.00 0.00 H new ATOM 0 HA HIS A 13 5.257 16.020 -3.924 1.00 0.00 H new ATOM 0 HB2 HIS A 13 5.174 14.887 -6.234 1.00 0.00 H new ATOM 0 HB3 HIS A 13 3.428 14.991 -6.130 1.00 0.00 H new ATOM 0 HD1 HIS A 13 2.461 17.077 -7.206 1.00 0.00 H new ATOM 0 HD2 HIS A 13 6.370 17.607 -5.799 1.00 0.00 H new ATOM 0 HE1 HIS A 13 3.135 19.467 -7.752 1.00 0.00 H new ATOM 210 N ARG A 14 2.894 17.201 -3.767 1.00 0.00 N ATOM 211 CA ARG A 14 1.759 17.910 -3.159 1.00 0.00 C ATOM 212 C ARG A 14 0.405 17.424 -3.695 1.00 0.00 C ATOM 213 O ARG A 14 -0.656 17.776 -3.161 1.00 0.00 O ATOM 214 CB ARG A 14 1.919 19.421 -3.357 1.00 0.00 C ATOM 215 CG ARG A 14 3.195 19.973 -2.741 1.00 0.00 C ATOM 216 CD ARG A 14 3.336 21.470 -2.945 1.00 0.00 C ATOM 217 NE ARG A 14 4.598 21.966 -2.384 1.00 0.00 N ATOM 218 CZ ARG A 14 5.008 23.239 -2.382 1.00 0.00 C ATOM 219 NH1 ARG A 14 4.233 24.204 -2.882 1.00 0.00 N ATOM 220 NH2 ARG A 14 6.203 23.547 -1.886 1.00 0.00 N ATOM 0 H ARG A 14 3.471 17.802 -4.356 1.00 0.00 H new ATOM 0 HA ARG A 14 1.765 17.686 -2.092 1.00 0.00 H new ATOM 0 HB2 ARG A 14 1.912 19.644 -4.424 1.00 0.00 H new ATOM 0 HB3 ARG A 14 1.061 19.931 -2.919 1.00 0.00 H new ATOM 0 HG2 ARG A 14 3.205 19.752 -1.674 1.00 0.00 H new ATOM 0 HG3 ARG A 14 4.055 19.467 -3.179 1.00 0.00 H new ATOM 0 HD2 ARG A 14 3.293 21.700 -4.010 1.00 0.00 H new ATOM 0 HD3 ARG A 14 2.499 21.984 -2.474 1.00 0.00 H new ATOM 0 HE ARG A 14 5.218 21.278 -1.957 1.00 0.00 H new ATOM 0 HH11 ARG A 14 3.318 23.974 -3.270 1.00 0.00 H new ATOM 0 HH12 ARG A 14 4.555 25.172 -2.876 1.00 0.00 H new ATOM 0 HH21 ARG A 14 6.803 22.813 -1.509 1.00 0.00 H new ATOM 0 HH22 ARG A 14 6.519 24.517 -1.883 1.00 0.00 H new ATOM 234 N ASP A 15 0.446 16.625 -4.749 1.00 0.00 N ATOM 235 CA ASP A 15 -0.756 15.995 -5.297 1.00 0.00 C ATOM 236 C ASP A 15 -1.174 14.890 -4.374 1.00 0.00 C ATOM 237 O ASP A 15 -2.344 14.595 -4.213 1.00 0.00 O ATOM 238 CB ASP A 15 -0.478 15.365 -6.672 1.00 0.00 C ATOM 239 CG ASP A 15 -0.259 16.343 -7.784 1.00 0.00 C ATOM 240 OD1 ASP A 15 0.842 16.954 -7.866 1.00 0.00 O ATOM 241 OD2 ASP A 15 -1.154 16.490 -8.631 1.00 0.00 O ATOM 0 H ASP A 15 1.304 16.393 -5.249 1.00 0.00 H new ATOM 0 HA ASP A 15 -1.527 16.759 -5.399 1.00 0.00 H new ATOM 0 HB2 ASP A 15 0.402 14.727 -6.591 1.00 0.00 H new ATOM 0 HB3 ASP A 15 -1.316 14.720 -6.935 1.00 0.00 H new ATOM 246 N MET A 16 -0.190 14.308 -3.750 1.00 0.00 N ATOM 247 CA MET A 16 -0.354 13.173 -2.902 1.00 0.00 C ATOM 248 C MET A 16 -0.688 13.599 -1.496 1.00 0.00 C ATOM 249 O MET A 16 0.104 14.251 -0.821 1.00 0.00 O ATOM 250 CB MET A 16 0.900 12.272 -2.972 1.00 0.00 C ATOM 251 CG MET A 16 0.986 11.471 -4.247 1.00 0.00 C ATOM 252 SD MET A 16 1.210 12.460 -5.723 1.00 0.00 S ATOM 253 CE MET A 16 0.955 11.189 -6.930 1.00 0.00 C ATOM 0 H MET A 16 0.777 14.624 -3.823 1.00 0.00 H new ATOM 0 HA MET A 16 -1.198 12.579 -3.253 1.00 0.00 H new ATOM 0 HB2 MET A 16 1.791 12.893 -2.880 1.00 0.00 H new ATOM 0 HB3 MET A 16 0.897 11.590 -2.122 1.00 0.00 H new ATOM 0 HG2 MET A 16 1.815 10.768 -4.166 1.00 0.00 H new ATOM 0 HG3 MET A 16 0.076 10.881 -4.354 1.00 0.00 H new ATOM 0 HE1 MET A 16 1.055 11.611 -7.930 1.00 0.00 H new ATOM 0 HE2 MET A 16 1.697 10.403 -6.793 1.00 0.00 H new ATOM 0 HE3 MET A 16 -0.044 10.770 -6.811 1.00 0.00 H new ATOM 263 N LYS A 17 -1.875 13.268 -1.080 1.00 0.00 N ATOM 264 CA LYS A 17 -2.361 13.629 0.230 1.00 0.00 C ATOM 265 C LYS A 17 -2.300 12.454 1.170 1.00 0.00 C ATOM 266 O LYS A 17 -2.365 12.619 2.389 1.00 0.00 O ATOM 267 CB LYS A 17 -3.800 14.133 0.151 1.00 0.00 C ATOM 268 CG LYS A 17 -3.989 15.389 -0.669 1.00 0.00 C ATOM 269 CD LYS A 17 -5.447 15.813 -0.679 1.00 0.00 C ATOM 270 CE LYS A 17 -5.653 17.087 -1.475 1.00 0.00 C ATOM 271 NZ LYS A 17 -4.906 18.234 -0.907 1.00 0.00 N ATOM 0 H LYS A 17 -2.542 12.736 -1.640 1.00 0.00 H new ATOM 0 HA LYS A 17 -1.719 14.424 0.611 1.00 0.00 H new ATOM 0 HB2 LYS A 17 -4.424 13.344 -0.270 1.00 0.00 H new ATOM 0 HB3 LYS A 17 -4.161 14.319 1.163 1.00 0.00 H new ATOM 0 HG2 LYS A 17 -3.375 16.191 -0.260 1.00 0.00 H new ATOM 0 HG3 LYS A 17 -3.649 15.217 -1.690 1.00 0.00 H new ATOM 0 HD2 LYS A 17 -6.056 15.015 -1.105 1.00 0.00 H new ATOM 0 HD3 LYS A 17 -5.790 15.964 0.345 1.00 0.00 H new ATOM 0 HE2 LYS A 17 -5.336 16.924 -2.505 1.00 0.00 H new ATOM 0 HE3 LYS A 17 -6.716 17.327 -1.503 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 -5.243 19.117 -1.341 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 -5.059 18.273 0.121 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 -3.891 18.118 -1.102 1.00 0.00 H new ATOM 285 N PHE A 18 -2.157 11.274 0.617 1.00 0.00 N ATOM 286 CA PHE A 18 -2.196 10.077 1.412 1.00 0.00 C ATOM 287 C PHE A 18 -1.067 9.161 1.023 1.00 0.00 C ATOM 288 O PHE A 18 -0.678 9.108 -0.148 1.00 0.00 O ATOM 289 CB PHE A 18 -3.509 9.311 1.153 1.00 0.00 C ATOM 290 CG PHE A 18 -4.766 10.130 1.237 1.00 0.00 C ATOM 291 CD1 PHE A 18 -5.421 10.305 2.437 1.00 0.00 C ATOM 292 CD2 PHE A 18 -5.295 10.719 0.096 1.00 0.00 C ATOM 293 CE1 PHE A 18 -6.578 11.052 2.501 1.00 0.00 C ATOM 294 CE2 PHE A 18 -6.451 11.462 0.155 1.00 0.00 C ATOM 295 CZ PHE A 18 -7.094 11.630 1.359 1.00 0.00 C ATOM 0 H PHE A 18 -2.013 11.120 -0.381 1.00 0.00 H new ATOM 0 HA PHE A 18 -2.117 10.369 2.459 1.00 0.00 H new ATOM 0 HB2 PHE A 18 -3.456 8.860 0.162 1.00 0.00 H new ATOM 0 HB3 PHE A 18 -3.580 8.494 1.871 1.00 0.00 H new ATOM 0 HD1 PHE A 18 -5.025 9.853 3.334 1.00 0.00 H new ATOM 0 HD2 PHE A 18 -4.792 10.592 -0.851 1.00 0.00 H new ATOM 0 HE1 PHE A 18 -7.082 11.185 3.447 1.00 0.00 H new ATOM 0 HE2 PHE A 18 -6.852 11.912 -0.741 1.00 0.00 H new ATOM 0 HZ PHE A 18 -8.001 12.213 1.411 1.00 0.00 H new ATOM 305 N CYS A 19 -0.538 8.468 1.970 1.00 0.00 N ATOM 306 CA CYS A 19 0.365 7.396 1.688 1.00 0.00 C ATOM 307 C CYS A 19 -0.527 6.180 1.631 1.00 0.00 C ATOM 308 O CYS A 19 -1.482 6.096 2.428 1.00 0.00 O ATOM 309 CB CYS A 19 1.361 7.158 2.829 1.00 0.00 C ATOM 310 SG CYS A 19 2.280 8.594 3.466 1.00 0.00 S ATOM 0 H CYS A 19 -0.716 8.624 2.962 1.00 0.00 H new ATOM 0 HA CYS A 19 0.938 7.607 0.785 1.00 0.00 H new ATOM 0 HB2 CYS A 19 0.816 6.713 3.662 1.00 0.00 H new ATOM 0 HB3 CYS A 19 2.087 6.419 2.491 1.00 0.00 H new ATOM 315 N TYR A 20 -0.299 5.269 0.735 1.00 0.00 N ATOM 316 CA TYR A 20 -1.125 4.104 0.731 1.00 0.00 C ATOM 317 C TYR A 20 -0.324 2.856 0.765 1.00 0.00 C ATOM 318 O TYR A 20 0.801 2.788 0.237 1.00 0.00 O ATOM 319 CB TYR A 20 -2.166 4.061 -0.413 1.00 0.00 C ATOM 320 CG TYR A 20 -1.632 3.901 -1.829 1.00 0.00 C ATOM 321 CD1 TYR A 20 -1.447 2.647 -2.407 1.00 0.00 C ATOM 322 CD2 TYR A 20 -1.370 4.997 -2.593 1.00 0.00 C ATOM 323 CE1 TYR A 20 -1.015 2.525 -3.711 1.00 0.00 C ATOM 324 CE2 TYR A 20 -0.930 4.886 -3.889 1.00 0.00 C ATOM 325 CZ TYR A 20 -0.757 3.655 -4.444 1.00 0.00 C ATOM 326 OH TYR A 20 -0.340 3.550 -5.743 1.00 0.00 O ATOM 0 H TYR A 20 0.427 5.306 0.020 1.00 0.00 H new ATOM 0 HA TYR A 20 -1.701 4.173 1.654 1.00 0.00 H new ATOM 0 HB2 TYR A 20 -2.853 3.238 -0.215 1.00 0.00 H new ATOM 0 HB3 TYR A 20 -2.751 4.980 -0.373 1.00 0.00 H new ATOM 0 HD1 TYR A 20 -1.645 1.758 -1.826 1.00 0.00 H new ATOM 0 HD2 TYR A 20 -1.512 5.980 -2.168 1.00 0.00 H new ATOM 0 HE1 TYR A 20 -0.881 1.548 -4.151 1.00 0.00 H new ATOM 0 HE2 TYR A 20 -0.721 5.774 -4.467 1.00 0.00 H new ATOM 0 HH TYR A 20 -0.204 4.446 -6.116 1.00 0.00 H new ATOM 336 N HIS A 21 -0.867 1.914 1.429 1.00 0.00 N ATOM 337 CA HIS A 21 -0.356 0.605 1.473 1.00 0.00 C ATOM 338 C HIS A 21 -1.459 -0.272 0.945 1.00 0.00 C ATOM 339 O HIS A 21 -2.465 -0.526 1.628 1.00 0.00 O ATOM 340 CB HIS A 21 0.038 0.227 2.924 1.00 0.00 C ATOM 341 CG HIS A 21 0.571 -1.174 3.126 1.00 0.00 C ATOM 342 ND1 HIS A 21 0.698 -1.765 4.362 1.00 0.00 N ATOM 343 CD2 HIS A 21 1.007 -2.099 2.227 1.00 0.00 C ATOM 344 CE1 HIS A 21 1.185 -2.996 4.191 1.00 0.00 C ATOM 345 NE2 HIS A 21 1.391 -3.253 2.905 1.00 0.00 N ATOM 0 H HIS A 21 -1.716 2.039 1.980 1.00 0.00 H new ATOM 0 HA HIS A 21 0.550 0.493 0.877 1.00 0.00 H new ATOM 0 HB2 HIS A 21 0.792 0.934 3.270 1.00 0.00 H new ATOM 0 HB3 HIS A 21 -0.837 0.356 3.562 1.00 0.00 H new ATOM 0 HD2 HIS A 21 1.048 -1.960 1.157 1.00 0.00 H new ATOM 0 HE1 HIS A 21 1.385 -3.691 4.993 1.00 0.00 H new ATOM 0 HE2 HIS A 21 1.754 -4.115 2.499 1.00 0.00 H new ATOM 353 N ASN A 22 -1.321 -0.650 -0.283 1.00 0.00 N ATOM 354 CA ASN A 22 -2.272 -1.503 -0.912 1.00 0.00 C ATOM 355 C ASN A 22 -1.670 -2.868 -0.992 1.00 0.00 C ATOM 356 O ASN A 22 -0.469 -3.021 -1.274 1.00 0.00 O ATOM 357 CB ASN A 22 -2.660 -0.993 -2.309 1.00 0.00 C ATOM 358 CG ASN A 22 -3.735 -1.842 -2.974 1.00 0.00 C ATOM 359 OD1 ASN A 22 -3.457 -2.823 -3.653 1.00 0.00 O ATOM 360 ND2 ASN A 22 -4.963 -1.459 -2.791 1.00 0.00 N ATOM 0 H ASN A 22 -0.542 -0.374 -0.880 1.00 0.00 H new ATOM 0 HA ASN A 22 -3.191 -1.522 -0.327 1.00 0.00 H new ATOM 0 HB2 ASN A 22 -3.014 0.035 -2.229 1.00 0.00 H new ATOM 0 HB3 ASN A 22 -1.774 -0.977 -2.943 1.00 0.00 H new ATOM 0 HD21 ASN A 22 -5.729 -1.980 -3.218 1.00 0.00 H new ATOM 0 HD22 ASN A 22 -5.161 -0.637 -2.220 1.00 0.00 H new ATOM 367 N THR A 23 -2.458 -3.833 -0.716 1.00 0.00 N ATOM 368 CA THR A 23 -2.032 -5.168 -0.687 1.00 0.00 C ATOM 369 C THR A 23 -3.295 -6.015 -0.768 1.00 0.00 C ATOM 370 O THR A 23 -4.384 -5.458 -0.981 1.00 0.00 O ATOM 371 CB THR A 23 -1.206 -5.431 0.626 1.00 0.00 C ATOM 372 OG1 THR A 23 -0.617 -6.737 0.619 1.00 0.00 O ATOM 373 CG2 THR A 23 -2.054 -5.233 1.893 1.00 0.00 C ATOM 0 H THR A 23 -3.447 -3.708 -0.498 1.00 0.00 H new ATOM 0 HA THR A 23 -1.369 -5.418 -1.516 1.00 0.00 H new ATOM 0 HB THR A 23 -0.406 -4.691 0.644 1.00 0.00 H new ATOM 0 HG1 THR A 23 -0.003 -6.815 -0.140 1.00 0.00 H new ATOM 0 HG21 THR A 23 -1.442 -5.425 2.774 1.00 0.00 H new ATOM 0 HG22 THR A 23 -2.426 -4.209 1.926 1.00 0.00 H new ATOM 0 HG23 THR A 23 -2.897 -5.924 1.879 1.00 0.00 H new ATOM 381 N GLY A 24 -3.177 -7.295 -0.609 1.00 0.00 N ATOM 382 CA GLY A 24 -4.317 -8.160 -0.698 1.00 0.00 C ATOM 383 C GLY A 24 -4.238 -9.194 0.359 1.00 0.00 C ATOM 384 O GLY A 24 -3.803 -8.898 1.471 1.00 0.00 O ATOM 0 H GLY A 24 -2.296 -7.770 -0.415 1.00 0.00 H new ATOM 0 HA2 GLY A 24 -5.235 -7.582 -0.588 1.00 0.00 H new ATOM 0 HA3 GLY A 24 -4.353 -8.631 -1.680 1.00 0.00 H new ATOM 388 N MET A 25 -4.648 -10.376 0.049 1.00 0.00 N ATOM 389 CA MET A 25 -4.521 -11.476 0.966 1.00 0.00 C ATOM 390 C MET A 25 -3.157 -12.110 0.771 1.00 0.00 C ATOM 391 O MET A 25 -2.527 -11.902 -0.270 1.00 0.00 O ATOM 392 CB MET A 25 -5.629 -12.512 0.745 1.00 0.00 C ATOM 393 CG MET A 25 -7.017 -12.025 1.097 1.00 0.00 C ATOM 394 SD MET A 25 -8.270 -13.304 0.875 1.00 0.00 S ATOM 395 CE MET A 25 -9.724 -12.424 1.443 1.00 0.00 C ATOM 0 H MET A 25 -5.081 -10.616 -0.843 1.00 0.00 H new ATOM 0 HA MET A 25 -4.620 -11.107 1.987 1.00 0.00 H new ATOM 0 HB2 MET A 25 -5.619 -12.820 -0.301 1.00 0.00 H new ATOM 0 HB3 MET A 25 -5.406 -13.398 1.340 1.00 0.00 H new ATOM 0 HG2 MET A 25 -7.028 -11.685 2.132 1.00 0.00 H new ATOM 0 HG3 MET A 25 -7.266 -11.164 0.476 1.00 0.00 H new ATOM 0 HE1 MET A 25 -10.595 -13.076 1.372 1.00 0.00 H new ATOM 0 HE2 MET A 25 -9.583 -12.119 2.480 1.00 0.00 H new ATOM 0 HE3 MET A 25 -9.880 -11.541 0.823 1.00 0.00 H new ATOM 405 N PRO A 26 -2.628 -12.807 1.773 1.00 0.00 N ATOM 406 CA PRO A 26 -1.366 -13.503 1.633 1.00 0.00 C ATOM 407 C PRO A 26 -1.495 -14.706 0.706 1.00 0.00 C ATOM 408 O PRO A 26 -2.115 -15.723 1.049 1.00 0.00 O ATOM 409 CB PRO A 26 -1.019 -13.942 3.054 1.00 0.00 C ATOM 410 CG PRO A 26 -2.324 -13.998 3.759 1.00 0.00 C ATOM 411 CD PRO A 26 -3.182 -12.940 3.135 1.00 0.00 C ATOM 0 HA PRO A 26 -0.595 -12.873 1.190 1.00 0.00 H new ATOM 0 HB2 PRO A 26 -0.524 -14.913 3.059 1.00 0.00 H new ATOM 0 HB3 PRO A 26 -0.340 -13.236 3.532 1.00 0.00 H new ATOM 0 HG2 PRO A 26 -2.781 -14.982 3.654 1.00 0.00 H new ATOM 0 HG3 PRO A 26 -2.198 -13.817 4.826 1.00 0.00 H new ATOM 0 HD2 PRO A 26 -4.231 -13.234 3.115 1.00 0.00 H new ATOM 0 HD3 PRO A 26 -3.125 -12.001 3.685 1.00 0.00 H new ATOM 419 N PHE A 27 -0.965 -14.573 -0.467 1.00 0.00 N ATOM 420 CA PHE A 27 -0.993 -15.625 -1.436 1.00 0.00 C ATOM 421 C PHE A 27 0.396 -16.199 -1.551 1.00 0.00 C ATOM 422 O PHE A 27 1.377 -15.451 -1.534 1.00 0.00 O ATOM 423 CB PHE A 27 -1.464 -15.100 -2.791 1.00 0.00 C ATOM 424 CG PHE A 27 -2.846 -14.498 -2.790 1.00 0.00 C ATOM 425 CD1 PHE A 27 -3.947 -15.248 -2.417 1.00 0.00 C ATOM 426 CD2 PHE A 27 -3.041 -13.182 -3.176 1.00 0.00 C ATOM 427 CE1 PHE A 27 -5.214 -14.701 -2.428 1.00 0.00 C ATOM 428 CE2 PHE A 27 -4.305 -12.628 -3.193 1.00 0.00 C ATOM 429 CZ PHE A 27 -5.394 -13.390 -2.819 1.00 0.00 C ATOM 0 H PHE A 27 -0.496 -13.724 -0.784 1.00 0.00 H new ATOM 0 HA PHE A 27 -1.693 -16.398 -1.119 1.00 0.00 H new ATOM 0 HB2 PHE A 27 -0.756 -14.348 -3.140 1.00 0.00 H new ATOM 0 HB3 PHE A 27 -1.440 -15.919 -3.510 1.00 0.00 H new ATOM 0 HD1 PHE A 27 -3.813 -16.276 -2.113 1.00 0.00 H new ATOM 0 HD2 PHE A 27 -2.192 -12.581 -3.468 1.00 0.00 H new ATOM 0 HE1 PHE A 27 -6.063 -15.298 -2.131 1.00 0.00 H new ATOM 0 HE2 PHE A 27 -4.442 -11.601 -3.498 1.00 0.00 H new ATOM 0 HZ PHE A 27 -6.385 -12.961 -2.832 1.00 0.00 H new ATOM 439 N ARG A 28 0.492 -17.512 -1.635 1.00 0.00 N ATOM 440 CA ARG A 28 1.786 -18.185 -1.694 1.00 0.00 C ATOM 441 C ARG A 28 2.576 -17.730 -2.906 1.00 0.00 C ATOM 442 O ARG A 28 2.081 -17.785 -4.035 1.00 0.00 O ATOM 443 CB ARG A 28 1.640 -19.707 -1.721 1.00 0.00 C ATOM 444 CG ARG A 28 0.872 -20.303 -0.551 1.00 0.00 C ATOM 445 CD ARG A 28 0.969 -21.821 -0.560 1.00 0.00 C ATOM 446 NE ARG A 28 2.351 -22.261 -0.329 1.00 0.00 N ATOM 447 CZ ARG A 28 2.930 -23.370 -0.819 1.00 0.00 C ATOM 448 NH1 ARG A 28 2.243 -24.225 -1.577 1.00 0.00 N ATOM 449 NH2 ARG A 28 4.204 -23.621 -0.530 1.00 0.00 N ATOM 0 H ARG A 28 -0.311 -18.140 -1.664 1.00 0.00 H new ATOM 0 HA ARG A 28 2.325 -17.911 -0.787 1.00 0.00 H new ATOM 0 HB2 ARG A 28 1.140 -19.992 -2.647 1.00 0.00 H new ATOM 0 HB3 ARG A 28 2.635 -20.151 -1.746 1.00 0.00 H new ATOM 0 HG2 ARG A 28 1.269 -19.914 0.387 1.00 0.00 H new ATOM 0 HG3 ARG A 28 -0.174 -20.000 -0.604 1.00 0.00 H new ATOM 0 HD2 ARG A 28 0.318 -22.235 0.210 1.00 0.00 H new ATOM 0 HD3 ARG A 28 0.616 -22.206 -1.517 1.00 0.00 H new ATOM 0 HE ARG A 28 2.929 -21.665 0.263 1.00 0.00 H new ATOM 0 HH11 ARG A 28 1.263 -24.042 -1.793 1.00 0.00 H new ATOM 0 HH12 ARG A 28 2.697 -25.062 -1.941 1.00 0.00 H new ATOM 0 HH21 ARG A 28 4.730 -22.975 0.058 1.00 0.00 H new ATOM 0 HH22 ARG A 28 4.654 -24.460 -0.896 1.00 0.00 H new ATOM 463 N ASN A 29 3.776 -17.233 -2.647 1.00 0.00 N ATOM 464 CA ASN A 29 4.720 -16.744 -3.666 1.00 0.00 C ATOM 465 C ASN A 29 4.274 -15.462 -4.330 1.00 0.00 C ATOM 466 O ASN A 29 4.931 -14.975 -5.239 1.00 0.00 O ATOM 467 CB ASN A 29 5.083 -17.807 -4.724 1.00 0.00 C ATOM 468 CG ASN A 29 5.955 -18.927 -4.190 1.00 0.00 C ATOM 469 OD1 ASN A 29 5.881 -19.305 -3.013 1.00 0.00 O ATOM 470 ND2 ASN A 29 6.778 -19.478 -5.038 1.00 0.00 N ATOM 0 H ASN A 29 4.140 -17.152 -1.697 1.00 0.00 H new ATOM 0 HA ASN A 29 5.628 -16.521 -3.105 1.00 0.00 H new ATOM 0 HB2 ASN A 29 4.165 -18.234 -5.127 1.00 0.00 H new ATOM 0 HB3 ASN A 29 5.598 -17.321 -5.552 1.00 0.00 H new ATOM 0 HD21 ASN A 29 7.383 -20.242 -4.738 1.00 0.00 H new ATOM 0 HD22 ASN A 29 6.816 -19.145 -6.001 1.00 0.00 H new ATOM 477 N LEU A 30 3.191 -14.892 -3.873 1.00 0.00 N ATOM 478 CA LEU A 30 2.717 -13.672 -4.447 1.00 0.00 C ATOM 479 C LEU A 30 2.673 -12.592 -3.397 1.00 0.00 C ATOM 480 O LEU A 30 1.686 -12.438 -2.667 1.00 0.00 O ATOM 481 CB LEU A 30 1.354 -13.848 -5.138 1.00 0.00 C ATOM 482 CG LEU A 30 0.758 -12.592 -5.802 1.00 0.00 C ATOM 483 CD1 LEU A 30 1.653 -12.087 -6.927 1.00 0.00 C ATOM 484 CD2 LEU A 30 -0.643 -12.869 -6.320 1.00 0.00 C ATOM 0 H LEU A 30 2.625 -15.256 -3.106 1.00 0.00 H new ATOM 0 HA LEU A 30 3.417 -13.370 -5.226 1.00 0.00 H new ATOM 0 HB2 LEU A 30 1.453 -14.622 -5.899 1.00 0.00 H new ATOM 0 HB3 LEU A 30 0.641 -14.216 -4.400 1.00 0.00 H new ATOM 0 HG LEU A 30 0.697 -11.812 -5.043 1.00 0.00 H new ATOM 0 HD11 LEU A 30 1.207 -11.200 -7.377 1.00 0.00 H new ATOM 0 HD12 LEU A 30 2.635 -11.836 -6.526 1.00 0.00 H new ATOM 0 HD13 LEU A 30 1.759 -12.864 -7.684 1.00 0.00 H new ATOM 0 HD21 LEU A 30 -1.044 -11.968 -6.785 1.00 0.00 H new ATOM 0 HD22 LEU A 30 -0.607 -13.672 -7.056 1.00 0.00 H new ATOM 0 HD23 LEU A 30 -1.285 -13.166 -5.491 1.00 0.00 H new ATOM 496 N LYS A 31 3.768 -11.908 -3.261 1.00 0.00 N ATOM 497 CA LYS A 31 3.858 -10.807 -2.347 1.00 0.00 C ATOM 498 C LYS A 31 3.400 -9.563 -3.064 1.00 0.00 C ATOM 499 O LYS A 31 4.198 -8.892 -3.720 1.00 0.00 O ATOM 500 CB LYS A 31 5.300 -10.613 -1.840 1.00 0.00 C ATOM 501 CG LYS A 31 5.881 -11.795 -1.071 1.00 0.00 C ATOM 502 CD LYS A 31 5.174 -12.037 0.261 1.00 0.00 C ATOM 503 CE LYS A 31 5.339 -10.864 1.218 1.00 0.00 C ATOM 504 NZ LYS A 31 4.773 -11.153 2.544 1.00 0.00 N ATOM 0 H LYS A 31 4.626 -12.096 -3.780 1.00 0.00 H new ATOM 0 HA LYS A 31 3.229 -11.010 -1.480 1.00 0.00 H new ATOM 0 HB2 LYS A 31 5.944 -10.404 -2.694 1.00 0.00 H new ATOM 0 HB3 LYS A 31 5.327 -9.733 -1.197 1.00 0.00 H new ATOM 0 HG2 LYS A 31 5.809 -12.693 -1.684 1.00 0.00 H new ATOM 0 HG3 LYS A 31 6.941 -11.618 -0.888 1.00 0.00 H new ATOM 0 HD2 LYS A 31 4.113 -12.211 0.081 1.00 0.00 H new ATOM 0 HD3 LYS A 31 5.572 -12.940 0.723 1.00 0.00 H new ATOM 0 HE2 LYS A 31 6.398 -10.625 1.320 1.00 0.00 H new ATOM 0 HE3 LYS A 31 4.852 -9.983 0.800 1.00 0.00 H new ATOM 0 HZ1 LYS A 31 4.906 -10.330 3.165 1.00 0.00 H new ATOM 0 HZ2 LYS A 31 3.757 -11.356 2.451 1.00 0.00 H new ATOM 0 HZ3 LYS A 31 5.255 -11.978 2.955 1.00 0.00 H new ATOM 518 N LEU A 32 2.120 -9.306 -3.033 1.00 0.00 N ATOM 519 CA LEU A 32 1.609 -8.129 -3.677 1.00 0.00 C ATOM 520 C LEU A 32 1.775 -6.924 -2.780 1.00 0.00 C ATOM 521 O LEU A 32 1.188 -6.840 -1.676 1.00 0.00 O ATOM 522 CB LEU A 32 0.160 -8.260 -4.218 1.00 0.00 C ATOM 523 CG LEU A 32 -0.995 -8.481 -3.229 1.00 0.00 C ATOM 524 CD1 LEU A 32 -2.308 -8.257 -3.943 1.00 0.00 C ATOM 525 CD2 LEU A 32 -0.973 -9.889 -2.659 1.00 0.00 C ATOM 0 H LEU A 32 1.420 -9.889 -2.574 1.00 0.00 H new ATOM 0 HA LEU A 32 2.214 -7.991 -4.573 1.00 0.00 H new ATOM 0 HB2 LEU A 32 -0.062 -7.355 -4.783 1.00 0.00 H new ATOM 0 HB3 LEU A 32 0.148 -9.089 -4.926 1.00 0.00 H new ATOM 0 HG LEU A 32 -0.881 -7.776 -2.406 1.00 0.00 H new ATOM 0 HD11 LEU A 32 -3.132 -8.412 -3.247 1.00 0.00 H new ATOM 0 HD12 LEU A 32 -2.344 -7.237 -4.326 1.00 0.00 H new ATOM 0 HD13 LEU A 32 -2.396 -8.960 -4.772 1.00 0.00 H new ATOM 0 HD21 LEU A 32 -1.803 -10.013 -1.963 1.00 0.00 H new ATOM 0 HD22 LEU A 32 -1.069 -10.611 -3.470 1.00 0.00 H new ATOM 0 HD23 LEU A 32 -0.032 -10.055 -2.135 1.00 0.00 H new ATOM 537 N ILE A 33 2.617 -6.048 -3.225 1.00 0.00 N ATOM 538 CA ILE A 33 2.954 -4.834 -2.542 1.00 0.00 C ATOM 539 C ILE A 33 2.685 -3.654 -3.444 1.00 0.00 C ATOM 540 O ILE A 33 3.317 -3.496 -4.485 1.00 0.00 O ATOM 541 CB ILE A 33 4.453 -4.840 -2.056 1.00 0.00 C ATOM 542 CG1 ILE A 33 4.625 -5.746 -0.832 1.00 0.00 C ATOM 543 CG2 ILE A 33 4.981 -3.434 -1.751 1.00 0.00 C ATOM 544 CD1 ILE A 33 3.848 -5.261 0.381 1.00 0.00 C ATOM 0 H ILE A 33 3.111 -6.161 -4.110 1.00 0.00 H new ATOM 0 HA ILE A 33 2.329 -4.754 -1.652 1.00 0.00 H new ATOM 0 HB ILE A 33 5.045 -5.235 -2.881 1.00 0.00 H new ATOM 0 HG12 ILE A 33 4.299 -6.755 -1.085 1.00 0.00 H new ATOM 0 HG13 ILE A 33 5.683 -5.807 -0.578 1.00 0.00 H new ATOM 0 HG21 ILE A 33 6.018 -3.498 -1.421 1.00 0.00 H new ATOM 0 HG22 ILE A 33 4.924 -2.821 -2.650 1.00 0.00 H new ATOM 0 HG23 ILE A 33 4.377 -2.981 -0.965 1.00 0.00 H new ATOM 0 HD11 ILE A 33 4.011 -5.944 1.214 1.00 0.00 H new ATOM 0 HD12 ILE A 33 4.190 -4.264 0.657 1.00 0.00 H new ATOM 0 HD13 ILE A 33 2.785 -5.227 0.142 1.00 0.00 H new ATOM 556 N LEU A 34 1.711 -2.881 -3.083 1.00 0.00 N ATOM 557 CA LEU A 34 1.393 -1.678 -3.785 1.00 0.00 C ATOM 558 C LEU A 34 1.409 -0.518 -2.809 1.00 0.00 C ATOM 559 O LEU A 34 0.378 0.001 -2.406 1.00 0.00 O ATOM 560 CB LEU A 34 0.043 -1.783 -4.521 1.00 0.00 C ATOM 561 CG LEU A 34 -0.042 -2.754 -5.703 1.00 0.00 C ATOM 562 CD1 LEU A 34 -1.455 -2.785 -6.255 1.00 0.00 C ATOM 563 CD2 LEU A 34 0.931 -2.358 -6.795 1.00 0.00 C ATOM 0 H LEU A 34 1.107 -3.069 -2.283 1.00 0.00 H new ATOM 0 HA LEU A 34 2.146 -1.508 -4.555 1.00 0.00 H new ATOM 0 HB2 LEU A 34 -0.716 -2.071 -3.793 1.00 0.00 H new ATOM 0 HB3 LEU A 34 -0.222 -0.789 -4.882 1.00 0.00 H new ATOM 0 HG LEU A 34 0.224 -3.749 -5.347 1.00 0.00 H new ATOM 0 HD11 LEU A 34 -1.503 -3.479 -7.095 1.00 0.00 H new ATOM 0 HD12 LEU A 34 -2.143 -3.111 -5.475 1.00 0.00 H new ATOM 0 HD13 LEU A 34 -1.736 -1.787 -6.592 1.00 0.00 H new ATOM 0 HD21 LEU A 34 0.853 -3.061 -7.624 1.00 0.00 H new ATOM 0 HD22 LEU A 34 0.694 -1.354 -7.147 1.00 0.00 H new ATOM 0 HD23 LEU A 34 1.947 -2.373 -6.400 1.00 0.00 H new ATOM 575 N GLN A 35 2.575 -0.214 -2.335 1.00 0.00 N ATOM 576 CA GLN A 35 2.772 0.894 -1.438 1.00 0.00 C ATOM 577 C GLN A 35 3.169 2.122 -2.231 1.00 0.00 C ATOM 578 O GLN A 35 4.226 2.162 -2.841 1.00 0.00 O ATOM 579 CB GLN A 35 3.856 0.577 -0.425 1.00 0.00 C ATOM 580 CG GLN A 35 3.551 -0.567 0.511 1.00 0.00 C ATOM 581 CD GLN A 35 4.703 -0.869 1.456 1.00 0.00 C ATOM 582 OE1 GLN A 35 4.901 -2.009 1.873 1.00 0.00 O ATOM 583 NE2 GLN A 35 5.479 0.132 1.793 1.00 0.00 N ATOM 0 H GLN A 35 3.428 -0.728 -2.557 1.00 0.00 H new ATOM 0 HA GLN A 35 1.839 1.081 -0.906 1.00 0.00 H new ATOM 0 HB2 GLN A 35 4.777 0.349 -0.962 1.00 0.00 H new ATOM 0 HB3 GLN A 35 4.047 1.470 0.170 1.00 0.00 H new ATOM 0 HG2 GLN A 35 2.661 -0.329 1.093 1.00 0.00 H new ATOM 0 HG3 GLN A 35 3.321 -1.458 -0.073 1.00 0.00 H new ATOM 0 HE21 GLN A 35 5.291 1.067 1.432 1.00 0.00 H new ATOM 0 HE22 GLN A 35 6.271 -0.024 2.416 1.00 0.00 H new ATOM 592 N GLY A 36 2.325 3.088 -2.261 1.00 0.00 N ATOM 593 CA GLY A 36 2.635 4.291 -2.974 1.00 0.00 C ATOM 594 C GLY A 36 2.070 5.480 -2.281 1.00 0.00 C ATOM 595 O GLY A 36 1.774 5.427 -1.081 1.00 0.00 O ATOM 0 H GLY A 36 1.413 3.078 -1.804 1.00 0.00 H new ATOM 0 HA2 GLY A 36 3.716 4.397 -3.063 1.00 0.00 H new ATOM 0 HA3 GLY A 36 2.236 4.231 -3.986 1.00 0.00 H new ATOM 599 N CYS A 37 1.894 6.535 -3.007 1.00 0.00 N ATOM 600 CA CYS A 37 1.273 7.713 -2.483 1.00 0.00 C ATOM 601 C CYS A 37 0.082 8.074 -3.342 1.00 0.00 C ATOM 602 O CYS A 37 0.153 8.028 -4.573 1.00 0.00 O ATOM 603 CB CYS A 37 2.273 8.850 -2.360 1.00 0.00 C ATOM 604 SG CYS A 37 3.587 8.500 -1.165 1.00 0.00 S ATOM 0 H CYS A 37 2.177 6.607 -3.984 1.00 0.00 H new ATOM 0 HA CYS A 37 0.912 7.519 -1.473 1.00 0.00 H new ATOM 0 HB2 CYS A 37 2.718 9.044 -3.336 1.00 0.00 H new ATOM 0 HB3 CYS A 37 1.749 9.758 -2.062 1.00 0.00 H new ATOM 609 N SER A 38 -1.007 8.380 -2.709 1.00 0.00 N ATOM 610 CA SER A 38 -2.237 8.614 -3.402 1.00 0.00 C ATOM 611 C SER A 38 -2.655 10.065 -3.299 1.00 0.00 C ATOM 612 O SER A 38 -2.415 10.735 -2.279 1.00 0.00 O ATOM 613 CB SER A 38 -3.332 7.693 -2.847 1.00 0.00 C ATOM 614 OG SER A 38 -4.544 7.881 -3.507 1.00 0.00 O ATOM 0 H SER A 38 -1.069 8.475 -1.695 1.00 0.00 H new ATOM 0 HA SER A 38 -2.087 8.389 -4.458 1.00 0.00 H new ATOM 0 HB2 SER A 38 -3.020 6.654 -2.948 1.00 0.00 H new ATOM 0 HB3 SER A 38 -3.464 7.884 -1.782 1.00 0.00 H new ATOM 0 HG SER A 38 -5.049 7.041 -3.509 1.00 0.00 H new ATOM 620 N SER A 39 -3.241 10.544 -4.356 1.00 0.00 N ATOM 621 CA SER A 39 -3.764 11.867 -4.430 1.00 0.00 C ATOM 622 C SER A 39 -5.197 11.853 -3.877 1.00 0.00 C ATOM 623 O SER A 39 -5.639 12.787 -3.202 1.00 0.00 O ATOM 624 CB SER A 39 -3.738 12.300 -5.892 1.00 0.00 C ATOM 625 OG SER A 39 -2.440 12.078 -6.448 1.00 0.00 O ATOM 0 H SER A 39 -3.370 10.006 -5.213 1.00 0.00 H new ATOM 0 HA SER A 39 -3.174 12.570 -3.842 1.00 0.00 H new ATOM 0 HB2 SER A 39 -4.484 11.742 -6.458 1.00 0.00 H new ATOM 0 HB3 SER A 39 -4.000 13.355 -5.971 1.00 0.00 H new ATOM 0 HG SER A 39 -2.434 12.358 -7.387 1.00 0.00 H new ATOM 631 N SER A 40 -5.877 10.763 -4.135 1.00 0.00 N ATOM 632 CA SER A 40 -7.214 10.530 -3.685 1.00 0.00 C ATOM 633 C SER A 40 -7.402 9.032 -3.485 1.00 0.00 C ATOM 634 O SER A 40 -7.207 8.249 -4.424 1.00 0.00 O ATOM 635 CB SER A 40 -8.213 11.120 -4.686 1.00 0.00 C ATOM 636 OG SER A 40 -7.889 10.759 -6.034 1.00 0.00 O ATOM 0 H SER A 40 -5.496 9.992 -4.683 1.00 0.00 H new ATOM 0 HA SER A 40 -7.396 11.026 -2.732 1.00 0.00 H new ATOM 0 HB2 SER A 40 -9.217 10.770 -4.447 1.00 0.00 H new ATOM 0 HB3 SER A 40 -8.223 12.206 -4.593 1.00 0.00 H new ATOM 0 HG SER A 40 -7.565 9.834 -6.056 1.00 0.00 H new ATOM 642 N CYS A 41 -7.760 8.643 -2.286 1.00 0.00 N ATOM 643 CA CYS A 41 -7.811 7.238 -1.899 1.00 0.00 C ATOM 644 C CYS A 41 -9.073 6.524 -2.383 1.00 0.00 C ATOM 645 O CYS A 41 -10.147 7.139 -2.530 1.00 0.00 O ATOM 646 CB CYS A 41 -7.691 7.115 -0.370 1.00 0.00 C ATOM 647 SG CYS A 41 -7.759 5.403 0.275 1.00 0.00 S ATOM 0 H CYS A 41 -8.027 9.288 -1.542 1.00 0.00 H new ATOM 0 HA CYS A 41 -6.969 6.746 -2.386 1.00 0.00 H new ATOM 0 HB2 CYS A 41 -6.751 7.568 -0.057 1.00 0.00 H new ATOM 0 HB3 CYS A 41 -8.492 7.693 0.090 1.00 0.00 H new ATOM 652 N SER A 42 -8.923 5.240 -2.661 1.00 0.00 N ATOM 653 CA SER A 42 -10.017 4.381 -2.996 1.00 0.00 C ATOM 654 C SER A 42 -10.554 3.794 -1.689 1.00 0.00 C ATOM 655 O SER A 42 -9.831 3.067 -0.981 1.00 0.00 O ATOM 656 CB SER A 42 -9.522 3.265 -3.904 1.00 0.00 C ATOM 657 OG SER A 42 -8.836 3.800 -5.032 1.00 0.00 O ATOM 0 H SER A 42 -8.018 4.769 -2.657 1.00 0.00 H new ATOM 0 HA SER A 42 -10.801 4.929 -3.518 1.00 0.00 H new ATOM 0 HB2 SER A 42 -8.857 2.605 -3.347 1.00 0.00 H new ATOM 0 HB3 SER A 42 -10.365 2.660 -4.238 1.00 0.00 H new ATOM 0 HG SER A 42 -8.524 3.067 -5.603 1.00 0.00 H new ATOM 663 N GLU A 43 -11.783 4.120 -1.360 1.00 0.00 N ATOM 664 CA GLU A 43 -12.375 3.721 -0.096 1.00 0.00 C ATOM 665 C GLU A 43 -12.576 2.199 0.012 1.00 0.00 C ATOM 666 O GLU A 43 -13.527 1.622 -0.519 1.00 0.00 O ATOM 667 CB GLU A 43 -13.664 4.494 0.171 1.00 0.00 C ATOM 668 CG GLU A 43 -14.717 4.312 -0.886 1.00 0.00 C ATOM 669 CD GLU A 43 -15.940 5.123 -0.612 1.00 0.00 C ATOM 670 OE1 GLU A 43 -16.832 4.665 0.127 1.00 0.00 O ATOM 671 OE2 GLU A 43 -16.035 6.262 -1.119 1.00 0.00 O ATOM 0 H GLU A 43 -12.402 4.668 -1.957 1.00 0.00 H new ATOM 0 HA GLU A 43 -11.664 3.981 0.688 1.00 0.00 H new ATOM 0 HB2 GLU A 43 -14.071 4.180 1.132 1.00 0.00 H new ATOM 0 HB3 GLU A 43 -13.428 5.555 0.255 1.00 0.00 H new ATOM 0 HG2 GLU A 43 -14.307 4.593 -1.856 1.00 0.00 H new ATOM 0 HG3 GLU A 43 -14.989 3.258 -0.948 1.00 0.00 H new ATOM 678 N THR A 44 -11.675 1.570 0.678 1.00 0.00 N ATOM 679 CA THR A 44 -11.684 0.150 0.874 1.00 0.00 C ATOM 680 C THR A 44 -11.204 -0.161 2.288 1.00 0.00 C ATOM 681 O THR A 44 -10.880 0.763 3.048 1.00 0.00 O ATOM 682 CB THR A 44 -10.781 -0.527 -0.171 1.00 0.00 C ATOM 683 OG1 THR A 44 -9.631 0.287 -0.373 1.00 0.00 O ATOM 684 CG2 THR A 44 -11.503 -0.738 -1.495 1.00 0.00 C ATOM 0 H THR A 44 -10.883 2.037 1.119 1.00 0.00 H new ATOM 0 HA THR A 44 -12.696 -0.236 0.750 1.00 0.00 H new ATOM 0 HB THR A 44 -10.496 -1.510 0.203 1.00 0.00 H new ATOM 0 HG1 THR A 44 -9.317 0.186 -1.296 1.00 0.00 H new ATOM 0 HG21 THR A 44 -10.829 -1.219 -2.204 1.00 0.00 H new ATOM 0 HG22 THR A 44 -12.375 -1.372 -1.337 1.00 0.00 H new ATOM 0 HG23 THR A 44 -11.822 0.225 -1.893 1.00 0.00 H new ATOM 692 N GLU A 45 -11.159 -1.420 2.653 1.00 0.00 N ATOM 693 CA GLU A 45 -10.749 -1.784 3.994 1.00 0.00 C ATOM 694 C GLU A 45 -9.276 -2.116 4.048 1.00 0.00 C ATOM 695 O GLU A 45 -8.527 -1.556 4.858 1.00 0.00 O ATOM 696 CB GLU A 45 -11.555 -2.974 4.506 1.00 0.00 C ATOM 697 CG GLU A 45 -13.036 -2.706 4.656 1.00 0.00 C ATOM 698 CD GLU A 45 -13.312 -1.562 5.592 1.00 0.00 C ATOM 699 OE1 GLU A 45 -13.038 -1.690 6.796 1.00 0.00 O ATOM 700 OE2 GLU A 45 -13.822 -0.517 5.142 1.00 0.00 O ATOM 0 H GLU A 45 -11.398 -2.206 2.048 1.00 0.00 H new ATOM 0 HA GLU A 45 -10.938 -0.921 4.633 1.00 0.00 H new ATOM 0 HB2 GLU A 45 -11.417 -3.812 3.823 1.00 0.00 H new ATOM 0 HB3 GLU A 45 -11.154 -3.281 5.472 1.00 0.00 H new ATOM 0 HG2 GLU A 45 -13.465 -2.486 3.678 1.00 0.00 H new ATOM 0 HG3 GLU A 45 -13.531 -3.604 5.026 1.00 0.00 H new ATOM 707 N ASN A 46 -8.860 -3.000 3.179 1.00 0.00 N ATOM 708 CA ASN A 46 -7.502 -3.522 3.189 1.00 0.00 C ATOM 709 C ASN A 46 -6.515 -2.511 2.602 1.00 0.00 C ATOM 710 O ASN A 46 -5.333 -2.507 2.947 1.00 0.00 O ATOM 711 CB ASN A 46 -7.458 -4.851 2.430 1.00 0.00 C ATOM 712 CG ASN A 46 -6.165 -5.628 2.605 1.00 0.00 C ATOM 713 OD1 ASN A 46 -5.502 -5.556 3.642 1.00 0.00 O ATOM 714 ND2 ASN A 46 -5.817 -6.392 1.618 1.00 0.00 N ATOM 0 H ASN A 46 -9.448 -3.384 2.440 1.00 0.00 H new ATOM 0 HA ASN A 46 -7.200 -3.699 4.221 1.00 0.00 H new ATOM 0 HB2 ASN A 46 -8.290 -5.473 2.761 1.00 0.00 H new ATOM 0 HB3 ASN A 46 -7.610 -4.655 1.369 1.00 0.00 H new ATOM 0 HD21 ASN A 46 -4.971 -6.958 1.685 1.00 0.00 H new ATOM 0 HD22 ASN A 46 -6.389 -6.427 0.774 1.00 0.00 H new ATOM 721 N ASN A 47 -7.003 -1.637 1.740 1.00 0.00 N ATOM 722 CA ASN A 47 -6.165 -0.605 1.172 1.00 0.00 C ATOM 723 C ASN A 47 -6.058 0.533 2.153 1.00 0.00 C ATOM 724 O ASN A 47 -7.010 1.286 2.362 1.00 0.00 O ATOM 725 CB ASN A 47 -6.709 -0.145 -0.175 1.00 0.00 C ATOM 726 CG ASN A 47 -6.038 1.087 -0.725 1.00 0.00 C ATOM 727 OD1 ASN A 47 -5.011 0.996 -1.377 1.00 0.00 O ATOM 728 ND2 ASN A 47 -6.652 2.220 -0.549 1.00 0.00 N ATOM 0 H ASN A 47 -7.972 -1.624 1.421 1.00 0.00 H new ATOM 0 HA ASN A 47 -5.167 -1.001 0.987 1.00 0.00 H new ATOM 0 HB2 ASN A 47 -6.599 -0.956 -0.895 1.00 0.00 H new ATOM 0 HB3 ASN A 47 -7.777 0.051 -0.075 1.00 0.00 H new ATOM 0 HD21 ASN A 47 -6.277 3.073 -0.963 1.00 0.00 H new ATOM 0 HD22 ASN A 47 -7.509 2.255 0.003 1.00 0.00 H new ATOM 735 N LYS A 48 -4.926 0.618 2.780 1.00 0.00 N ATOM 736 CA LYS A 48 -4.691 1.570 3.829 1.00 0.00 C ATOM 737 C LYS A 48 -4.184 2.886 3.287 1.00 0.00 C ATOM 738 O LYS A 48 -3.145 2.931 2.648 1.00 0.00 O ATOM 739 CB LYS A 48 -3.688 1.003 4.829 1.00 0.00 C ATOM 740 CG LYS A 48 -4.184 -0.205 5.611 1.00 0.00 C ATOM 741 CD LYS A 48 -3.121 -0.721 6.576 1.00 0.00 C ATOM 742 CE LYS A 48 -2.736 0.335 7.606 1.00 0.00 C ATOM 743 NZ LYS A 48 -1.701 -0.143 8.540 1.00 0.00 N ATOM 0 H LYS A 48 -4.125 0.020 2.577 1.00 0.00 H new ATOM 0 HA LYS A 48 -5.642 1.758 4.327 1.00 0.00 H new ATOM 0 HB2 LYS A 48 -2.780 0.725 4.294 1.00 0.00 H new ATOM 0 HB3 LYS A 48 -3.415 1.788 5.534 1.00 0.00 H new ATOM 0 HG2 LYS A 48 -5.082 0.064 6.167 1.00 0.00 H new ATOM 0 HG3 LYS A 48 -4.464 -0.998 4.918 1.00 0.00 H new ATOM 0 HD2 LYS A 48 -3.493 -1.609 7.087 1.00 0.00 H new ATOM 0 HD3 LYS A 48 -2.236 -1.023 6.016 1.00 0.00 H new ATOM 0 HE2 LYS A 48 -2.374 1.225 7.092 1.00 0.00 H new ATOM 0 HE3 LYS A 48 -3.622 0.630 8.169 1.00 0.00 H new ATOM 0 HZ1 LYS A 48 -1.473 0.610 9.220 1.00 0.00 H new ATOM 0 HZ2 LYS A 48 -2.054 -0.977 9.052 1.00 0.00 H new ATOM 0 HZ3 LYS A 48 -0.845 -0.400 8.008 1.00 0.00 H new ATOM 757 N CYS A 49 -4.918 3.938 3.543 1.00 0.00 N ATOM 758 CA CYS A 49 -4.518 5.272 3.155 1.00 0.00 C ATOM 759 C CYS A 49 -4.451 6.117 4.393 1.00 0.00 C ATOM 760 O CYS A 49 -5.413 6.170 5.159 1.00 0.00 O ATOM 761 CB CYS A 49 -5.524 5.895 2.200 1.00 0.00 C ATOM 762 SG CYS A 49 -5.830 4.959 0.685 1.00 0.00 S ATOM 0 H CYS A 49 -5.814 3.897 4.028 1.00 0.00 H new ATOM 0 HA CYS A 49 -3.552 5.218 2.652 1.00 0.00 H new ATOM 0 HB2 CYS A 49 -6.470 6.022 2.727 1.00 0.00 H new ATOM 0 HB3 CYS A 49 -5.174 6.891 1.928 1.00 0.00 H new ATOM 767 N CYS A 50 -3.352 6.744 4.611 1.00 0.00 N ATOM 768 CA CYS A 50 -3.184 7.572 5.771 1.00 0.00 C ATOM 769 C CYS A 50 -2.424 8.848 5.418 1.00 0.00 C ATOM 770 O CYS A 50 -1.688 8.881 4.431 1.00 0.00 O ATOM 771 CB CYS A 50 -2.525 6.757 6.870 1.00 0.00 C ATOM 772 SG CYS A 50 -1.162 5.727 6.258 1.00 0.00 S ATOM 0 H CYS A 50 -2.539 6.704 3.997 1.00 0.00 H new ATOM 0 HA CYS A 50 -4.153 7.902 6.147 1.00 0.00 H new ATOM 0 HB2 CYS A 50 -2.148 7.431 7.640 1.00 0.00 H new ATOM 0 HB3 CYS A 50 -3.273 6.120 7.342 1.00 0.00 H new ATOM 777 N SER A 51 -2.618 9.886 6.196 1.00 0.00 N ATOM 778 CA SER A 51 -2.065 11.202 5.902 1.00 0.00 C ATOM 779 C SER A 51 -0.840 11.593 6.781 1.00 0.00 C ATOM 780 O SER A 51 -0.618 12.781 7.060 1.00 0.00 O ATOM 781 CB SER A 51 -3.201 12.216 6.047 1.00 0.00 C ATOM 782 OG SER A 51 -3.991 11.927 7.213 1.00 0.00 O ATOM 0 H SER A 51 -3.165 9.849 7.056 1.00 0.00 H new ATOM 0 HA SER A 51 -1.669 11.189 4.887 1.00 0.00 H new ATOM 0 HB2 SER A 51 -2.790 13.223 6.120 1.00 0.00 H new ATOM 0 HB3 SER A 51 -3.832 12.193 5.159 1.00 0.00 H new ATOM 0 HG SER A 51 -4.712 12.586 7.291 1.00 0.00 H new ATOM 788 N THR A 52 -0.027 10.625 7.166 1.00 0.00 N ATOM 789 CA THR A 52 1.163 10.910 7.960 1.00 0.00 C ATOM 790 C THR A 52 2.404 10.242 7.366 1.00 0.00 C ATOM 791 O THR A 52 2.311 9.171 6.763 1.00 0.00 O ATOM 792 CB THR A 52 0.969 10.527 9.444 1.00 0.00 C ATOM 793 OG1 THR A 52 0.154 9.346 9.543 1.00 0.00 O ATOM 794 CG2 THR A 52 0.334 11.667 10.232 1.00 0.00 C ATOM 0 H THR A 52 -0.165 9.639 6.945 1.00 0.00 H new ATOM 0 HA THR A 52 1.322 11.988 7.926 1.00 0.00 H new ATOM 0 HB THR A 52 1.951 10.327 9.873 1.00 0.00 H new ATOM 0 HG1 THR A 52 0.036 9.108 10.486 1.00 0.00 H new ATOM 0 HG21 THR A 52 0.211 11.366 11.272 1.00 0.00 H new ATOM 0 HG22 THR A 52 0.977 12.546 10.182 1.00 0.00 H new ATOM 0 HG23 THR A 52 -0.640 11.906 9.806 1.00 0.00 H new ATOM 802 N ASP A 53 3.560 10.886 7.515 1.00 0.00 N ATOM 803 CA ASP A 53 4.806 10.375 6.934 1.00 0.00 C ATOM 804 C ASP A 53 5.102 8.979 7.421 1.00 0.00 C ATOM 805 O ASP A 53 4.979 8.692 8.619 1.00 0.00 O ATOM 806 CB ASP A 53 6.030 11.260 7.242 1.00 0.00 C ATOM 807 CG ASP A 53 6.010 12.646 6.638 1.00 0.00 C ATOM 808 OD1 ASP A 53 5.599 12.820 5.481 1.00 0.00 O ATOM 809 OD2 ASP A 53 6.504 13.584 7.285 1.00 0.00 O ATOM 0 H ASP A 53 3.663 11.760 8.031 1.00 0.00 H new ATOM 0 HA ASP A 53 4.641 10.379 5.857 1.00 0.00 H new ATOM 0 HB2 ASP A 53 6.121 11.357 8.324 1.00 0.00 H new ATOM 0 HB3 ASP A 53 6.924 10.745 6.892 1.00 0.00 H new ATOM 814 N ARG A 54 5.463 8.122 6.479 1.00 0.00 N ATOM 815 CA ARG A 54 5.859 6.730 6.714 1.00 0.00 C ATOM 816 C ARG A 54 4.741 5.851 7.284 1.00 0.00 C ATOM 817 O ARG A 54 5.005 4.745 7.732 1.00 0.00 O ATOM 818 CB ARG A 54 7.109 6.639 7.608 1.00 0.00 C ATOM 819 CG ARG A 54 8.360 7.279 7.028 1.00 0.00 C ATOM 820 CD ARG A 54 9.576 6.992 7.901 1.00 0.00 C ATOM 821 NE ARG A 54 9.405 7.475 9.274 1.00 0.00 N ATOM 822 CZ ARG A 54 10.209 7.184 10.307 1.00 0.00 C ATOM 823 NH1 ARG A 54 11.256 6.377 10.144 1.00 0.00 N ATOM 824 NH2 ARG A 54 9.953 7.698 11.504 1.00 0.00 N ATOM 0 H ARG A 54 5.491 8.379 5.492 1.00 0.00 H new ATOM 0 HA ARG A 54 6.093 6.335 5.725 1.00 0.00 H new ATOM 0 HB2 ARG A 54 6.888 7.111 8.565 1.00 0.00 H new ATOM 0 HB3 ARG A 54 7.317 5.588 7.811 1.00 0.00 H new ATOM 0 HG2 ARG A 54 8.533 6.900 6.021 1.00 0.00 H new ATOM 0 HG3 ARG A 54 8.215 8.356 6.942 1.00 0.00 H new ATOM 0 HD2 ARG A 54 9.763 5.918 7.917 1.00 0.00 H new ATOM 0 HD3 ARG A 54 10.455 7.462 7.460 1.00 0.00 H new ATOM 0 HE ARG A 54 8.608 8.083 9.459 1.00 0.00 H new ATOM 0 HH11 ARG A 54 11.452 5.975 9.227 1.00 0.00 H new ATOM 0 HH12 ARG A 54 11.862 6.161 10.936 1.00 0.00 H new ATOM 0 HH21 ARG A 54 9.148 8.311 11.634 1.00 0.00 H new ATOM 0 HH22 ARG A 54 10.561 7.480 12.293 1.00 0.00 H new ATOM 838 N CYS A 55 3.499 6.294 7.203 1.00 0.00 N ATOM 839 CA CYS A 55 2.402 5.522 7.792 1.00 0.00 C ATOM 840 C CYS A 55 2.027 4.297 6.938 1.00 0.00 C ATOM 841 O CYS A 55 1.351 3.375 7.405 1.00 0.00 O ATOM 842 CB CYS A 55 1.177 6.400 7.983 1.00 0.00 C ATOM 843 SG CYS A 55 0.428 6.940 6.423 1.00 0.00 S ATOM 0 H CYS A 55 3.221 7.163 6.748 1.00 0.00 H new ATOM 0 HA CYS A 55 2.753 5.162 8.759 1.00 0.00 H new ATOM 0 HB2 CYS A 55 0.434 5.853 8.564 1.00 0.00 H new ATOM 0 HB3 CYS A 55 1.455 7.277 8.567 1.00 0.00 H new ATOM 848 N ASN A 56 2.496 4.256 5.705 1.00 0.00 N ATOM 849 CA ASN A 56 2.130 3.167 4.794 1.00 0.00 C ATOM 850 C ASN A 56 3.070 1.974 4.944 1.00 0.00 C ATOM 851 O ASN A 56 3.285 1.214 4.005 1.00 0.00 O ATOM 852 CB ASN A 56 2.071 3.637 3.325 1.00 0.00 C ATOM 853 CG ASN A 56 3.413 3.980 2.689 1.00 0.00 C ATOM 854 OD1 ASN A 56 4.362 4.447 3.352 1.00 0.00 O ATOM 855 ND2 ASN A 56 3.497 3.770 1.392 1.00 0.00 N ATOM 0 H ASN A 56 3.125 4.953 5.306 1.00 0.00 H new ATOM 0 HA ASN A 56 1.127 2.845 5.075 1.00 0.00 H new ATOM 0 HB2 ASN A 56 1.597 2.856 2.731 1.00 0.00 H new ATOM 0 HB3 ASN A 56 1.428 4.515 3.269 1.00 0.00 H new ATOM 0 HD21 ASN A 56 4.360 3.991 0.894 1.00 0.00 H new ATOM 0 HD22 ASN A 56 2.699 3.387 0.885 1.00 0.00 H new ATOM 862 N LYS A 57 3.579 1.795 6.139 1.00 0.00 N ATOM 863 CA LYS A 57 4.447 0.687 6.436 1.00 0.00 C ATOM 864 C LYS A 57 3.613 -0.479 6.921 1.00 0.00 C ATOM 865 O LYS A 57 2.770 -0.290 7.830 1.00 0.00 O ATOM 866 CB LYS A 57 5.541 1.043 7.466 1.00 0.00 C ATOM 867 CG LYS A 57 5.031 1.498 8.835 1.00 0.00 C ATOM 868 CD LYS A 57 6.161 1.644 9.856 1.00 0.00 C ATOM 869 CE LYS A 57 6.877 0.311 10.141 1.00 0.00 C ATOM 870 NZ LYS A 57 5.958 -0.744 10.655 1.00 0.00 N ATOM 871 OXT LYS A 57 3.811 -1.596 6.454 1.00 0.00 O ATOM 0 H LYS A 57 3.402 2.414 6.930 1.00 0.00 H new ATOM 0 HA LYS A 57 4.971 0.417 5.519 1.00 0.00 H new ATOM 0 HB2 LYS A 57 6.181 0.172 7.607 1.00 0.00 H new ATOM 0 HB3 LYS A 57 6.165 1.833 7.049 1.00 0.00 H new ATOM 0 HG2 LYS A 57 4.514 2.452 8.729 1.00 0.00 H new ATOM 0 HG3 LYS A 57 4.300 0.779 9.205 1.00 0.00 H new ATOM 0 HD2 LYS A 57 6.886 2.370 9.489 1.00 0.00 H new ATOM 0 HD3 LYS A 57 5.756 2.041 10.787 1.00 0.00 H new ATOM 0 HE2 LYS A 57 7.352 -0.043 9.226 1.00 0.00 H new ATOM 0 HE3 LYS A 57 7.671 0.479 10.868 1.00 0.00 H new ATOM 0 HZ1 LYS A 57 6.511 -1.577 10.940 1.00 0.00 H new ATOM 0 HZ2 LYS A 57 5.434 -0.378 11.476 1.00 0.00 H new ATOM 0 HZ3 LYS A 57 5.286 -1.013 9.908 1.00 0.00 H new TER 885 LYS A 57