USER MOD reduce.3.24.130724 H: found=0, std=0, add=437, rem=0, adj=11 USER MOD reduce.3.24.130724 removed 433 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 NoAdj-H: A 32 HIS HD1 : A 32 HIS ND1 : A 63 ZNZN :(H bumps) USER MOD Single : A 1 GLY N :NH3+ -103:sc= 0.0703 (180deg=0) USER MOD Single : A 5 SER OG : rot 180:sc= 0 USER MOD Single : A 7 HIS : no HD1:sc= -1.96 X(o=-2,f=-1.5) USER MOD Single : A 8 HIS : no HD1:sc= -0.167 K(o=-0.17,f=-0.91) USER MOD Single : A 9 MET CE :methyl -140:sc= -0.316 (180deg=-0.969) USER MOD Single : A 16 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 CYS SG : rot -43:sc= 0.571 USER MOD Single : A 26 THR OG1 : rot 72:sc= 0.00193 USER MOD Single : A 29 SER OG : rot 157:sc= -0.449! USER MOD Single : A 30 SER OG : rot 80:sc= 0.739 USER MOD Single : A 31 TYR OH : rot -140:sc= 1.31 USER MOD Single : A 34 HIS : no HD1:sc= -0.0209 X(o=-0.021,f=-0.019) USER MOD Single : A 37 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 45 ASN : amide:sc= 0.881 K(o=0.88,f=-1.9!) USER MOD Single : A 54 THR OG1 : rot 180:sc= 0 USER MOD Single : A 55 CYS SG : rot 180:sc= 0.0365 USER MOD Single : A 59 LYS NZ :NH3+ -147:sc= -0.311 (180deg=-1.61!) USER MOD Single : A 61 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -10.746 16.563 0.141 1.00 0.00 N ATOM 2 CA GLY A 1 -11.611 15.612 0.879 1.00 0.00 C ATOM 3 C GLY A 1 -10.808 14.515 1.548 1.00 0.00 C ATOM 4 O GLY A 1 -9.624 14.343 1.253 1.00 0.00 O ATOM 0 H1 GLY A 1 -10.642 17.438 0.693 1.00 0.00 H new ATOM 0 H2 GLY A 1 -9.810 16.136 -0.010 1.00 0.00 H new ATOM 0 H3 GLY A 1 -11.178 16.784 -0.779 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -12.184 16.153 1.632 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -12.330 15.167 0.191 1.00 0.00 H new ATOM 10 N PRO A 2 -11.416 13.778 2.490 1.00 0.00 N ATOM 11 CA PRO A 2 -10.736 12.713 3.225 1.00 0.00 C ATOM 12 C PRO A 2 -10.643 11.418 2.421 1.00 0.00 C ATOM 13 O PRO A 2 -11.491 10.531 2.543 1.00 0.00 O ATOM 14 CB PRO A 2 -11.620 12.522 4.458 1.00 0.00 C ATOM 15 CG PRO A 2 -12.988 12.920 4.017 1.00 0.00 C ATOM 16 CD PRO A 2 -12.809 13.959 2.939 1.00 0.00 C ATOM 0 HA PRO A 2 -9.703 12.970 3.459 1.00 0.00 H new ATOM 0 HB2 PRO A 2 -11.601 11.487 4.801 1.00 0.00 H new ATOM 0 HB3 PRO A 2 -11.278 13.139 5.289 1.00 0.00 H new ATOM 0 HG2 PRO A 2 -13.538 12.059 3.637 1.00 0.00 H new ATOM 0 HG3 PRO A 2 -13.562 13.323 4.851 1.00 0.00 H new ATOM 0 HD2 PRO A 2 -13.514 13.810 2.121 1.00 0.00 H new ATOM 0 HD3 PRO A 2 -12.976 14.965 3.324 1.00 0.00 H new ATOM 24 N LEU A 3 -9.618 11.325 1.584 1.00 0.00 N ATOM 25 CA LEU A 3 -9.419 10.152 0.741 1.00 0.00 C ATOM 26 C LEU A 3 -9.127 8.915 1.585 1.00 0.00 C ATOM 27 O LEU A 3 -8.838 9.017 2.777 1.00 0.00 O ATOM 28 CB LEU A 3 -8.282 10.392 -0.251 1.00 0.00 C ATOM 29 CG LEU A 3 -8.604 11.381 -1.369 1.00 0.00 C ATOM 30 CD1 LEU A 3 -7.325 11.882 -2.018 1.00 0.00 C ATOM 31 CD2 LEU A 3 -9.513 10.734 -2.402 1.00 0.00 C ATOM 0 H LEU A 3 -8.909 12.050 1.470 1.00 0.00 H new ATOM 0 HA LEU A 3 -10.340 9.978 0.185 1.00 0.00 H new ATOM 0 HB2 LEU A 3 -7.412 10.755 0.296 1.00 0.00 H new ATOM 0 HB3 LEU A 3 -8.002 9.438 -0.698 1.00 0.00 H new ATOM 0 HG LEU A 3 -9.127 12.235 -0.939 1.00 0.00 H new ATOM 0 HD11 LEU A 3 -7.572 12.586 -2.813 1.00 0.00 H new ATOM 0 HD12 LEU A 3 -6.709 12.381 -1.270 1.00 0.00 H new ATOM 0 HD13 LEU A 3 -6.776 11.039 -2.438 1.00 0.00 H new ATOM 0 HD21 LEU A 3 -9.734 11.451 -3.193 1.00 0.00 H new ATOM 0 HD22 LEU A 3 -9.016 9.864 -2.830 1.00 0.00 H new ATOM 0 HD23 LEU A 3 -10.442 10.423 -1.925 1.00 0.00 H new ATOM 43 N GLY A 4 -9.292 7.748 0.983 1.00 0.00 N ATOM 44 CA GLY A 4 -9.119 6.512 1.714 1.00 0.00 C ATOM 45 C GLY A 4 -10.444 5.959 2.192 1.00 0.00 C ATOM 46 O GLY A 4 -10.621 4.742 2.281 1.00 0.00 O ATOM 0 H GLY A 4 -9.543 7.635 0.001 1.00 0.00 H new ATOM 0 HA2 GLY A 4 -8.626 5.778 1.077 1.00 0.00 H new ATOM 0 HA3 GLY A 4 -8.465 6.683 2.569 1.00 0.00 H new ATOM 50 N SER A 5 -11.389 6.866 2.455 1.00 0.00 N ATOM 51 CA SER A 5 -12.742 6.504 2.876 1.00 0.00 C ATOM 52 C SER A 5 -12.722 5.671 4.158 1.00 0.00 C ATOM 53 O SER A 5 -13.621 4.862 4.404 1.00 0.00 O ATOM 54 CB SER A 5 -13.461 5.747 1.752 1.00 0.00 C ATOM 55 OG SER A 5 -13.273 6.394 0.500 1.00 0.00 O ATOM 0 H SER A 5 -11.236 7.872 2.382 1.00 0.00 H new ATOM 0 HA SER A 5 -13.288 7.423 3.088 1.00 0.00 H new ATOM 0 HB2 SER A 5 -13.084 4.726 1.698 1.00 0.00 H new ATOM 0 HB3 SER A 5 -14.526 5.682 1.976 1.00 0.00 H new ATOM 0 HG SER A 5 -13.739 5.892 -0.201 1.00 0.00 H new ATOM 61 N ASP A 6 -11.706 5.895 4.982 1.00 0.00 N ATOM 62 CA ASP A 6 -11.555 5.173 6.240 1.00 0.00 C ATOM 63 C ASP A 6 -10.487 5.845 7.093 1.00 0.00 C ATOM 64 O ASP A 6 -10.247 7.045 6.963 1.00 0.00 O ATOM 65 CB ASP A 6 -11.172 3.711 5.973 1.00 0.00 C ATOM 66 CG ASP A 6 -11.851 2.738 6.917 1.00 0.00 C ATOM 67 OD1 ASP A 6 -11.669 2.870 8.145 1.00 0.00 O ATOM 68 OD2 ASP A 6 -12.559 1.828 6.436 1.00 0.00 O ATOM 0 H ASP A 6 -10.969 6.576 4.800 1.00 0.00 H new ATOM 0 HA ASP A 6 -12.505 5.191 6.774 1.00 0.00 H new ATOM 0 HB2 ASP A 6 -11.433 3.455 4.946 1.00 0.00 H new ATOM 0 HB3 ASP A 6 -10.091 3.602 6.064 1.00 0.00 H new ATOM 73 N HIS A 7 -9.795 5.055 7.903 1.00 0.00 N ATOM 74 CA HIS A 7 -8.703 5.564 8.730 1.00 0.00 C ATOM 75 C HIS A 7 -7.431 5.745 7.910 1.00 0.00 C ATOM 76 O HIS A 7 -6.408 6.201 8.422 1.00 0.00 O ATOM 77 CB HIS A 7 -8.449 4.633 9.927 1.00 0.00 C ATOM 78 CG HIS A 7 -8.060 3.218 9.571 1.00 0.00 C ATOM 79 ND1 HIS A 7 -7.521 2.372 10.510 1.00 0.00 N ATOM 80 CD2 HIS A 7 -8.157 2.553 8.390 1.00 0.00 C ATOM 81 CE1 HIS A 7 -7.303 1.227 9.889 1.00 0.00 C ATOM 82 NE2 HIS A 7 -7.671 1.286 8.604 1.00 0.00 N ATOM 0 H HIS A 7 -9.969 4.055 8.007 1.00 0.00 H new ATOM 0 HA HIS A 7 -8.999 6.542 9.111 1.00 0.00 H new ATOM 0 HB2 HIS A 7 -7.660 5.066 10.542 1.00 0.00 H new ATOM 0 HB3 HIS A 7 -9.350 4.602 10.540 1.00 0.00 H new ATOM 0 HD2 HIS A 7 -8.543 2.946 7.461 1.00 0.00 H new ATOM 0 HE1 HIS A 7 -6.880 0.352 10.360 1.00 0.00 H new ATOM 0 HE2 HIS A 7 -7.604 0.536 7.916 1.00 0.00 H new ATOM 90 N HIS A 8 -7.536 5.476 6.620 1.00 0.00 N ATOM 91 CA HIS A 8 -6.432 5.700 5.710 1.00 0.00 C ATOM 92 C HIS A 8 -6.342 7.180 5.365 1.00 0.00 C ATOM 93 O HIS A 8 -7.317 7.921 5.503 1.00 0.00 O ATOM 94 CB HIS A 8 -6.602 4.852 4.453 1.00 0.00 C ATOM 95 CG HIS A 8 -6.487 3.383 4.726 1.00 0.00 C ATOM 96 ND1 HIS A 8 -7.595 2.574 4.773 1.00 0.00 N ATOM 97 CD2 HIS A 8 -5.386 2.640 5.000 1.00 0.00 C ATOM 98 CE1 HIS A 8 -7.148 1.368 5.080 1.00 0.00 C ATOM 99 NE2 HIS A 8 -5.817 1.359 5.228 1.00 0.00 N ATOM 0 H HIS A 8 -8.377 5.102 6.181 1.00 0.00 H new ATOM 0 HA HIS A 8 -5.501 5.401 6.192 1.00 0.00 H new ATOM 0 HB2 HIS A 8 -7.575 5.060 4.009 1.00 0.00 H new ATOM 0 HB3 HIS A 8 -5.849 5.141 3.720 1.00 0.00 H new ATOM 0 HD2 HIS A 8 -4.365 2.991 5.032 1.00 0.00 H new ATOM 0 HE1 HIS A 8 -7.778 0.499 5.197 1.00 0.00 H new ATOM 0 HE2 HIS A 8 -5.236 0.554 5.465 1.00 0.00 H new ATOM 107 N MET A 9 -5.143 7.618 5.044 1.00 0.00 N ATOM 108 CA MET A 9 -4.881 9.031 4.806 1.00 0.00 C ATOM 109 C MET A 9 -5.262 9.449 3.389 1.00 0.00 C ATOM 110 O MET A 9 -5.511 8.610 2.522 1.00 0.00 O ATOM 111 CB MET A 9 -3.407 9.349 5.063 1.00 0.00 C ATOM 112 CG MET A 9 -3.189 10.364 6.173 1.00 0.00 C ATOM 113 SD MET A 9 -4.089 11.903 5.893 1.00 0.00 S ATOM 114 CE MET A 9 -5.371 11.774 7.139 1.00 0.00 C ATOM 0 H MET A 9 -4.326 7.016 4.940 1.00 0.00 H new ATOM 0 HA MET A 9 -5.501 9.598 5.500 1.00 0.00 H new ATOM 0 HB2 MET A 9 -2.884 8.427 5.317 1.00 0.00 H new ATOM 0 HB3 MET A 9 -2.960 9.727 4.144 1.00 0.00 H new ATOM 0 HG2 MET A 9 -3.503 9.931 7.123 1.00 0.00 H new ATOM 0 HG3 MET A 9 -2.124 10.581 6.258 1.00 0.00 H new ATOM 0 HE1 MET A 9 -6.315 12.134 6.729 1.00 0.00 H new ATOM 0 HE2 MET A 9 -5.481 10.733 7.442 1.00 0.00 H new ATOM 0 HE3 MET A 9 -5.098 12.377 8.005 1.00 0.00 H new ATOM 124 N GLU A 10 -5.289 10.759 3.163 1.00 0.00 N ATOM 125 CA GLU A 10 -5.613 11.310 1.852 1.00 0.00 C ATOM 126 C GLU A 10 -4.388 11.291 0.949 1.00 0.00 C ATOM 127 O GLU A 10 -4.501 11.313 -0.274 1.00 0.00 O ATOM 128 CB GLU A 10 -6.144 12.738 1.983 1.00 0.00 C ATOM 129 CG GLU A 10 -7.089 12.930 3.157 1.00 0.00 C ATOM 130 CD GLU A 10 -6.848 14.233 3.884 1.00 0.00 C ATOM 131 OE1 GLU A 10 -5.700 14.712 3.887 1.00 0.00 O ATOM 132 OE2 GLU A 10 -7.808 14.788 4.454 1.00 0.00 O ATOM 0 H GLU A 10 -5.089 11.462 3.875 1.00 0.00 H new ATOM 0 HA GLU A 10 -6.389 10.689 1.405 1.00 0.00 H new ATOM 0 HB2 GLU A 10 -5.302 13.422 2.090 1.00 0.00 H new ATOM 0 HB3 GLU A 10 -6.661 13.010 1.063 1.00 0.00 H new ATOM 0 HG2 GLU A 10 -8.118 12.902 2.800 1.00 0.00 H new ATOM 0 HG3 GLU A 10 -6.971 12.101 3.854 1.00 0.00 H new ATOM 139 N PHE A 11 -3.226 11.147 1.565 1.00 0.00 N ATOM 140 CA PHE A 11 -1.982 10.985 0.843 1.00 0.00 C ATOM 141 C PHE A 11 -1.248 9.800 1.438 1.00 0.00 C ATOM 142 O PHE A 11 -1.535 9.421 2.568 1.00 0.00 O ATOM 143 CB PHE A 11 -1.126 12.257 0.936 1.00 0.00 C ATOM 144 CG PHE A 11 -0.601 12.553 2.318 1.00 0.00 C ATOM 145 CD1 PHE A 11 -1.376 13.239 3.241 1.00 0.00 C ATOM 146 CD2 PHE A 11 0.669 12.144 2.693 1.00 0.00 C ATOM 147 CE1 PHE A 11 -0.892 13.514 4.505 1.00 0.00 C ATOM 148 CE2 PHE A 11 1.157 12.415 3.956 1.00 0.00 C ATOM 149 CZ PHE A 11 0.375 13.098 4.865 1.00 0.00 C ATOM 0 H PHE A 11 -3.122 11.140 2.580 1.00 0.00 H new ATOM 0 HA PHE A 11 -2.184 10.809 -0.214 1.00 0.00 H new ATOM 0 HB2 PHE A 11 -0.282 12.164 0.252 1.00 0.00 H new ATOM 0 HB3 PHE A 11 -1.720 13.106 0.596 1.00 0.00 H new ATOM 0 HD1 PHE A 11 -2.370 13.562 2.968 1.00 0.00 H new ATOM 0 HD2 PHE A 11 1.285 11.606 1.988 1.00 0.00 H new ATOM 0 HE1 PHE A 11 -1.504 14.054 5.212 1.00 0.00 H new ATOM 0 HE2 PHE A 11 2.150 12.093 4.232 1.00 0.00 H new ATOM 0 HZ PHE A 11 0.753 13.307 5.855 1.00 0.00 H new ATOM 159 N CYS A 12 -0.376 9.160 0.672 1.00 0.00 N ATOM 160 CA CYS A 12 0.299 7.985 1.161 1.00 0.00 C ATOM 161 C CYS A 12 1.166 8.337 2.366 1.00 0.00 C ATOM 162 O CYS A 12 0.735 8.188 3.508 1.00 0.00 O ATOM 163 CB CYS A 12 1.118 7.331 0.048 1.00 0.00 C ATOM 164 SG CYS A 12 2.325 8.400 -0.755 1.00 0.00 S ATOM 0 H CYS A 12 -0.127 9.436 -0.278 1.00 0.00 H new ATOM 0 HA CYS A 12 -0.446 7.259 1.487 1.00 0.00 H new ATOM 0 HB2 CYS A 12 1.641 6.469 0.463 1.00 0.00 H new ATOM 0 HB3 CYS A 12 0.432 6.953 -0.710 1.00 0.00 H new ATOM 170 N ARG A 13 2.333 8.905 2.106 1.00 0.00 N ATOM 171 CA ARG A 13 3.207 9.370 3.166 1.00 0.00 C ATOM 172 C ARG A 13 4.484 9.961 2.585 1.00 0.00 C ATOM 173 O ARG A 13 4.928 11.032 2.990 1.00 0.00 O ATOM 174 CB ARG A 13 3.538 8.225 4.121 1.00 0.00 C ATOM 175 CG ARG A 13 3.516 8.637 5.577 1.00 0.00 C ATOM 176 CD ARG A 13 4.350 7.702 6.429 1.00 0.00 C ATOM 177 NE ARG A 13 3.659 6.436 6.683 1.00 0.00 N ATOM 178 CZ ARG A 13 2.709 6.271 7.606 1.00 0.00 C ATOM 179 NH1 ARG A 13 2.315 7.290 8.357 1.00 0.00 N ATOM 180 NH2 ARG A 13 2.157 5.076 7.774 1.00 0.00 N ATOM 0 H ARG A 13 2.696 9.055 1.165 1.00 0.00 H new ATOM 0 HA ARG A 13 2.689 10.150 3.723 1.00 0.00 H new ATOM 0 HB2 ARG A 13 2.824 7.416 3.968 1.00 0.00 H new ATOM 0 HB3 ARG A 13 4.524 7.830 3.877 1.00 0.00 H new ATOM 0 HG2 ARG A 13 3.894 9.655 5.674 1.00 0.00 H new ATOM 0 HG3 ARG A 13 2.488 8.643 5.940 1.00 0.00 H new ATOM 0 HD2 ARG A 13 5.299 7.505 5.930 1.00 0.00 H new ATOM 0 HD3 ARG A 13 4.583 8.185 7.378 1.00 0.00 H new ATOM 0 HE ARG A 13 3.921 5.628 6.118 1.00 0.00 H new ATOM 0 HH11 ARG A 13 2.739 8.209 8.232 1.00 0.00 H new ATOM 0 HH12 ARG A 13 1.588 7.155 9.060 1.00 0.00 H new ATOM 0 HH21 ARG A 13 2.459 4.289 7.199 1.00 0.00 H new ATOM 0 HH22 ARG A 13 1.431 4.944 8.478 1.00 0.00 H new ATOM 194 N VAL A 14 5.107 9.229 1.673 1.00 0.00 N ATOM 195 CA VAL A 14 6.389 9.650 1.117 1.00 0.00 C ATOM 196 C VAL A 14 6.207 10.582 -0.082 1.00 0.00 C ATOM 197 O VAL A 14 6.850 11.628 -0.163 1.00 0.00 O ATOM 198 CB VAL A 14 7.254 8.434 0.728 1.00 0.00 C ATOM 199 CG1 VAL A 14 8.446 8.850 -0.120 1.00 0.00 C ATOM 200 CG2 VAL A 14 7.730 7.719 1.979 1.00 0.00 C ATOM 0 H VAL A 14 4.751 8.347 1.303 1.00 0.00 H new ATOM 0 HA VAL A 14 6.909 10.207 1.897 1.00 0.00 H new ATOM 0 HB VAL A 14 6.640 7.758 0.134 1.00 0.00 H new ATOM 0 HG11 VAL A 14 9.035 7.969 -0.377 1.00 0.00 H new ATOM 0 HG12 VAL A 14 8.093 9.330 -1.033 1.00 0.00 H new ATOM 0 HG13 VAL A 14 9.065 9.550 0.441 1.00 0.00 H new ATOM 0 HG21 VAL A 14 8.340 6.861 1.698 1.00 0.00 H new ATOM 0 HG22 VAL A 14 8.323 8.403 2.586 1.00 0.00 H new ATOM 0 HG23 VAL A 14 6.869 7.379 2.554 1.00 0.00 H new ATOM 210 N CYS A 15 5.318 10.213 -1.002 1.00 0.00 N ATOM 211 CA CYS A 15 5.079 11.023 -2.194 1.00 0.00 C ATOM 212 C CYS A 15 4.192 12.223 -1.876 1.00 0.00 C ATOM 213 O CYS A 15 4.062 13.137 -2.689 1.00 0.00 O ATOM 214 CB CYS A 15 4.414 10.185 -3.291 1.00 0.00 C ATOM 215 SG CYS A 15 4.965 8.453 -3.358 1.00 0.00 S ATOM 0 H CYS A 15 4.755 9.364 -0.946 1.00 0.00 H new ATOM 0 HA CYS A 15 6.047 11.381 -2.545 1.00 0.00 H new ATOM 0 HB2 CYS A 15 3.335 10.204 -3.140 1.00 0.00 H new ATOM 0 HB3 CYS A 15 4.609 10.652 -4.256 1.00 0.00 H new ATOM 220 N LYS A 16 3.522 12.165 -0.726 1.00 0.00 N ATOM 221 CA LYS A 16 2.581 13.209 -0.317 1.00 0.00 C ATOM 222 C LYS A 16 1.435 13.322 -1.319 1.00 0.00 C ATOM 223 O LYS A 16 0.796 14.364 -1.445 1.00 0.00 O ATOM 224 CB LYS A 16 3.293 14.558 -0.165 1.00 0.00 C ATOM 225 CG LYS A 16 3.751 14.847 1.254 1.00 0.00 C ATOM 226 CD LYS A 16 2.601 15.335 2.117 1.00 0.00 C ATOM 227 CE LYS A 16 2.996 16.551 2.933 1.00 0.00 C ATOM 228 NZ LYS A 16 2.573 17.821 2.286 1.00 0.00 N ATOM 0 H LYS A 16 3.614 11.401 -0.056 1.00 0.00 H new ATOM 0 HA LYS A 16 2.168 12.930 0.652 1.00 0.00 H new ATOM 0 HB2 LYS A 16 4.158 14.580 -0.829 1.00 0.00 H new ATOM 0 HB3 LYS A 16 2.621 15.353 -0.490 1.00 0.00 H new ATOM 0 HG2 LYS A 16 4.179 13.945 1.691 1.00 0.00 H new ATOM 0 HG3 LYS A 16 4.540 15.598 1.238 1.00 0.00 H new ATOM 0 HD2 LYS A 16 1.749 15.582 1.484 1.00 0.00 H new ATOM 0 HD3 LYS A 16 2.281 14.535 2.785 1.00 0.00 H new ATOM 0 HE2 LYS A 16 2.548 16.483 3.924 1.00 0.00 H new ATOM 0 HE3 LYS A 16 4.077 16.558 3.072 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 2.863 18.626 2.878 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 3.021 17.900 1.351 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 1.539 17.827 2.176 1.00 0.00 H new ATOM 242 N ASP A 17 1.183 12.231 -2.026 1.00 0.00 N ATOM 243 CA ASP A 17 0.119 12.174 -3.014 1.00 0.00 C ATOM 244 C ASP A 17 -0.812 11.014 -2.692 1.00 0.00 C ATOM 245 O ASP A 17 -0.388 10.021 -2.090 1.00 0.00 O ATOM 246 CB ASP A 17 0.714 12.020 -4.419 1.00 0.00 C ATOM 247 CG ASP A 17 -0.278 11.474 -5.428 1.00 0.00 C ATOM 248 OD1 ASP A 17 -1.003 12.275 -6.051 1.00 0.00 O ATOM 249 OD2 ASP A 17 -0.334 10.239 -5.599 1.00 0.00 O ATOM 0 H ASP A 17 1.709 11.363 -1.931 1.00 0.00 H new ATOM 0 HA ASP A 17 -0.454 13.101 -2.986 1.00 0.00 H new ATOM 0 HB2 ASP A 17 1.076 12.989 -4.762 1.00 0.00 H new ATOM 0 HB3 ASP A 17 1.577 11.356 -4.371 1.00 0.00 H new ATOM 254 N GLY A 18 -2.085 11.168 -3.028 1.00 0.00 N ATOM 255 CA GLY A 18 -3.061 10.147 -2.714 1.00 0.00 C ATOM 256 C GLY A 18 -3.821 9.670 -3.932 1.00 0.00 C ATOM 257 O GLY A 18 -5.032 9.438 -3.865 1.00 0.00 O ATOM 0 H GLY A 18 -2.459 11.984 -3.513 1.00 0.00 H new ATOM 0 HA2 GLY A 18 -2.557 9.299 -2.250 1.00 0.00 H new ATOM 0 HA3 GLY A 18 -3.767 10.538 -1.981 1.00 0.00 H new ATOM 261 N GLY A 19 -3.116 9.516 -5.042 1.00 0.00 N ATOM 262 CA GLY A 19 -3.749 9.037 -6.254 1.00 0.00 C ATOM 263 C GLY A 19 -4.065 7.556 -6.181 1.00 0.00 C ATOM 264 O GLY A 19 -5.142 7.162 -5.730 1.00 0.00 O ATOM 0 H GLY A 19 -2.119 9.713 -5.126 1.00 0.00 H new ATOM 0 HA2 GLY A 19 -4.668 9.596 -6.428 1.00 0.00 H new ATOM 0 HA3 GLY A 19 -3.094 9.227 -7.105 1.00 0.00 H new ATOM 268 N GLU A 20 -3.098 6.732 -6.549 1.00 0.00 N ATOM 269 CA GLU A 20 -3.252 5.286 -6.471 1.00 0.00 C ATOM 270 C GLU A 20 -2.875 4.791 -5.077 1.00 0.00 C ATOM 271 O GLU A 20 -1.785 4.268 -4.864 1.00 0.00 O ATOM 272 CB GLU A 20 -2.390 4.607 -7.538 1.00 0.00 C ATOM 273 CG GLU A 20 -3.192 3.787 -8.537 1.00 0.00 C ATOM 274 CD GLU A 20 -4.645 4.215 -8.624 1.00 0.00 C ATOM 275 OE1 GLU A 20 -4.959 5.128 -9.417 1.00 0.00 O ATOM 276 OE2 GLU A 20 -5.483 3.640 -7.899 1.00 0.00 O ATOM 0 H GLU A 20 -2.194 7.040 -6.906 1.00 0.00 H new ATOM 0 HA GLU A 20 -4.295 5.030 -6.656 1.00 0.00 H new ATOM 0 HB2 GLU A 20 -1.825 5.369 -8.076 1.00 0.00 H new ATOM 0 HB3 GLU A 20 -1.664 3.958 -7.048 1.00 0.00 H new ATOM 0 HG2 GLU A 20 -2.733 3.875 -9.522 1.00 0.00 H new ATOM 0 HG3 GLU A 20 -3.145 2.735 -8.256 1.00 0.00 H new ATOM 283 N LEU A 21 -3.734 5.070 -4.112 1.00 0.00 N ATOM 284 CA LEU A 21 -3.428 4.788 -2.721 1.00 0.00 C ATOM 285 C LEU A 21 -3.617 3.323 -2.365 1.00 0.00 C ATOM 286 O LEU A 21 -4.742 2.818 -2.301 1.00 0.00 O ATOM 287 CB LEU A 21 -4.282 5.657 -1.799 1.00 0.00 C ATOM 288 CG LEU A 21 -3.645 6.986 -1.402 1.00 0.00 C ATOM 289 CD1 LEU A 21 -4.597 7.799 -0.545 1.00 0.00 C ATOM 290 CD2 LEU A 21 -2.340 6.747 -0.664 1.00 0.00 C ATOM 0 H LEU A 21 -4.650 5.492 -4.267 1.00 0.00 H new ATOM 0 HA LEU A 21 -2.374 5.025 -2.579 1.00 0.00 H new ATOM 0 HB2 LEU A 21 -5.233 5.859 -2.291 1.00 0.00 H new ATOM 0 HB3 LEU A 21 -4.505 5.092 -0.894 1.00 0.00 H new ATOM 0 HG LEU A 21 -3.432 7.551 -2.310 1.00 0.00 H new ATOM 0 HD11 LEU A 21 -4.125 8.743 -0.272 1.00 0.00 H new ATOM 0 HD12 LEU A 21 -5.510 7.999 -1.105 1.00 0.00 H new ATOM 0 HD13 LEU A 21 -4.840 7.240 0.359 1.00 0.00 H new ATOM 0 HD21 LEU A 21 -1.898 7.704 -0.388 1.00 0.00 H new ATOM 0 HD22 LEU A 21 -2.533 6.163 0.236 1.00 0.00 H new ATOM 0 HD23 LEU A 21 -1.651 6.202 -1.310 1.00 0.00 H new ATOM 302 N LEU A 22 -2.516 2.708 -1.971 1.00 0.00 N ATOM 303 CA LEU A 22 -2.537 1.362 -1.415 1.00 0.00 C ATOM 304 C LEU A 22 -2.958 1.435 0.047 1.00 0.00 C ATOM 305 O LEU A 22 -2.542 2.344 0.768 1.00 0.00 O ATOM 306 CB LEU A 22 -1.156 0.713 -1.531 1.00 0.00 C ATOM 307 CG LEU A 22 -1.119 -0.609 -2.299 1.00 0.00 C ATOM 308 CD1 LEU A 22 -1.750 -0.443 -3.666 1.00 0.00 C ATOM 309 CD2 LEU A 22 0.310 -1.108 -2.431 1.00 0.00 C ATOM 0 H LEU A 22 -1.586 3.123 -2.026 1.00 0.00 H new ATOM 0 HA LEU A 22 -3.248 0.753 -1.973 1.00 0.00 H new ATOM 0 HB2 LEU A 22 -0.482 1.417 -2.019 1.00 0.00 H new ATOM 0 HB3 LEU A 22 -0.767 0.542 -0.527 1.00 0.00 H new ATOM 0 HG LEU A 22 -1.692 -1.349 -1.740 1.00 0.00 H new ATOM 0 HD11 LEU A 22 -1.716 -1.393 -4.200 1.00 0.00 H new ATOM 0 HD12 LEU A 22 -2.787 -0.128 -3.552 1.00 0.00 H new ATOM 0 HD13 LEU A 22 -1.202 0.311 -4.231 1.00 0.00 H new ATOM 0 HD21 LEU A 22 0.317 -2.050 -2.980 1.00 0.00 H new ATOM 0 HD22 LEU A 22 0.905 -0.370 -2.969 1.00 0.00 H new ATOM 0 HD23 LEU A 22 0.734 -1.263 -1.439 1.00 0.00 H new ATOM 321 N CYS A 23 -3.858 0.552 0.453 1.00 0.00 N ATOM 322 CA CYS A 23 -4.416 0.602 1.799 1.00 0.00 C ATOM 323 C CYS A 23 -4.412 -0.776 2.460 1.00 0.00 C ATOM 324 O CYS A 23 -4.941 -1.739 1.899 1.00 0.00 O ATOM 325 CB CYS A 23 -5.844 1.149 1.740 1.00 0.00 C ATOM 326 SG CYS A 23 -6.418 1.532 0.067 1.00 0.00 S ATOM 0 H CYS A 23 -4.218 -0.206 -0.127 1.00 0.00 H new ATOM 0 HA CYS A 23 -3.792 1.261 2.402 1.00 0.00 H new ATOM 0 HB2 CYS A 23 -6.520 0.420 2.187 1.00 0.00 H new ATOM 0 HB3 CYS A 23 -5.902 2.052 2.348 1.00 0.00 H new ATOM 0 HG CYS A 23 -5.469 2.130 -0.591 1.00 0.00 H new ATOM 332 N CYS A 24 -3.820 -0.859 3.657 1.00 0.00 N ATOM 333 CA CYS A 24 -3.758 -2.112 4.401 1.00 0.00 C ATOM 334 C CYS A 24 -5.143 -2.529 4.873 1.00 0.00 C ATOM 335 O CYS A 24 -6.001 -1.695 5.175 1.00 0.00 O ATOM 336 CB CYS A 24 -2.816 -1.988 5.605 1.00 0.00 C ATOM 337 SG CYS A 24 -2.509 -3.541 6.538 1.00 0.00 S ATOM 0 H CYS A 24 -3.378 -0.069 4.128 1.00 0.00 H new ATOM 0 HA CYS A 24 -3.369 -2.877 3.729 1.00 0.00 H new ATOM 0 HB2 CYS A 24 -1.859 -1.600 5.256 1.00 0.00 H new ATOM 0 HB3 CYS A 24 -3.229 -1.249 6.291 1.00 0.00 H new ATOM 342 N ASP A 25 -5.328 -3.829 4.984 1.00 0.00 N ATOM 343 CA ASP A 25 -6.572 -4.390 5.475 1.00 0.00 C ATOM 344 C ASP A 25 -6.566 -4.421 6.997 1.00 0.00 C ATOM 345 O ASP A 25 -7.566 -4.765 7.629 1.00 0.00 O ATOM 346 CB ASP A 25 -6.774 -5.800 4.915 1.00 0.00 C ATOM 347 CG ASP A 25 -8.178 -6.325 5.144 1.00 0.00 C ATOM 348 OD1 ASP A 25 -9.134 -5.744 4.591 1.00 0.00 O ATOM 349 OD2 ASP A 25 -8.334 -7.330 5.874 1.00 0.00 O ATOM 0 H ASP A 25 -4.624 -4.525 4.738 1.00 0.00 H new ATOM 0 HA ASP A 25 -7.398 -3.762 5.141 1.00 0.00 H new ATOM 0 HB2 ASP A 25 -6.562 -5.796 3.846 1.00 0.00 H new ATOM 0 HB3 ASP A 25 -6.057 -6.477 5.379 1.00 0.00 H new ATOM 354 N THR A 26 -5.452 -4.007 7.590 1.00 0.00 N ATOM 355 CA THR A 26 -5.353 -3.955 9.038 1.00 0.00 C ATOM 356 C THR A 26 -5.013 -2.552 9.535 1.00 0.00 C ATOM 357 O THR A 26 -5.673 -2.030 10.432 1.00 0.00 O ATOM 358 CB THR A 26 -4.301 -4.941 9.578 1.00 0.00 C ATOM 359 OG1 THR A 26 -3.642 -5.611 8.495 1.00 0.00 O ATOM 360 CG2 THR A 26 -4.945 -5.968 10.496 1.00 0.00 C ATOM 0 H THR A 26 -4.614 -3.706 7.093 1.00 0.00 H new ATOM 0 HA THR A 26 -6.336 -4.240 9.414 1.00 0.00 H new ATOM 0 HB THR A 26 -3.567 -4.371 10.148 1.00 0.00 H new ATOM 0 HG1 THR A 26 -3.047 -4.982 8.035 1.00 0.00 H new ATOM 0 HG21 THR A 26 -4.183 -6.654 10.866 1.00 0.00 H new ATOM 0 HG22 THR A 26 -5.415 -5.460 11.338 1.00 0.00 H new ATOM 0 HG23 THR A 26 -5.700 -6.528 9.943 1.00 0.00 H new ATOM 368 N CYS A 27 -3.940 -1.977 9.006 1.00 0.00 N ATOM 369 CA CYS A 27 -3.465 -0.686 9.477 1.00 0.00 C ATOM 370 C CYS A 27 -3.979 0.467 8.619 1.00 0.00 C ATOM 371 O CYS A 27 -4.372 0.277 7.467 1.00 0.00 O ATOM 372 CB CYS A 27 -1.937 -0.668 9.489 1.00 0.00 C ATOM 373 SG CYS A 27 -1.166 -2.287 9.772 1.00 0.00 S ATOM 0 H CYS A 27 -3.385 -2.384 8.253 1.00 0.00 H new ATOM 0 HA CYS A 27 -3.852 -0.547 10.487 1.00 0.00 H new ATOM 0 HB2 CYS A 27 -1.584 -0.273 8.536 1.00 0.00 H new ATOM 0 HB3 CYS A 27 -1.601 0.021 10.264 1.00 0.00 H new ATOM 378 N PRO A 28 -3.912 1.699 9.155 1.00 0.00 N ATOM 379 CA PRO A 28 -4.289 2.906 8.427 1.00 0.00 C ATOM 380 C PRO A 28 -3.165 3.397 7.521 1.00 0.00 C ATOM 381 O PRO A 28 -3.133 4.564 7.127 1.00 0.00 O ATOM 382 CB PRO A 28 -4.545 3.906 9.550 1.00 0.00 C ATOM 383 CG PRO A 28 -3.595 3.511 10.624 1.00 0.00 C ATOM 384 CD PRO A 28 -3.443 2.013 10.521 1.00 0.00 C ATOM 0 HA PRO A 28 -5.142 2.751 7.766 1.00 0.00 H new ATOM 0 HB2 PRO A 28 -4.367 4.929 9.219 1.00 0.00 H new ATOM 0 HB3 PRO A 28 -5.577 3.858 9.896 1.00 0.00 H new ATOM 0 HG2 PRO A 28 -2.634 4.010 10.497 1.00 0.00 H new ATOM 0 HG3 PRO A 28 -3.975 3.797 11.605 1.00 0.00 H new ATOM 0 HD2 PRO A 28 -2.408 1.706 10.668 1.00 0.00 H new ATOM 0 HD3 PRO A 28 -4.038 1.499 11.275 1.00 0.00 H new ATOM 392 N SER A 29 -2.254 2.500 7.179 1.00 0.00 N ATOM 393 CA SER A 29 -1.128 2.854 6.340 1.00 0.00 C ATOM 394 C SER A 29 -1.562 2.961 4.890 1.00 0.00 C ATOM 395 O SER A 29 -2.171 2.045 4.336 1.00 0.00 O ATOM 396 CB SER A 29 -0.013 1.819 6.477 1.00 0.00 C ATOM 397 OG SER A 29 -0.209 0.998 7.612 1.00 0.00 O ATOM 0 H SER A 29 -2.275 1.523 7.471 1.00 0.00 H new ATOM 0 HA SER A 29 -0.749 3.822 6.666 1.00 0.00 H new ATOM 0 HB2 SER A 29 0.024 1.200 5.580 1.00 0.00 H new ATOM 0 HB3 SER A 29 0.949 2.326 6.554 1.00 0.00 H new ATOM 0 HG SER A 29 0.267 0.150 7.488 1.00 0.00 H new ATOM 403 N SER A 30 -1.258 4.097 4.293 1.00 0.00 N ATOM 404 CA SER A 30 -1.609 4.355 2.916 1.00 0.00 C ATOM 405 C SER A 30 -0.344 4.658 2.136 1.00 0.00 C ATOM 406 O SER A 30 0.489 5.438 2.590 1.00 0.00 O ATOM 407 CB SER A 30 -2.591 5.527 2.850 1.00 0.00 C ATOM 408 OG SER A 30 -3.210 5.728 4.114 1.00 0.00 O ATOM 0 H SER A 30 -0.762 4.863 4.750 1.00 0.00 H new ATOM 0 HA SER A 30 -2.092 3.482 2.477 1.00 0.00 H new ATOM 0 HB2 SER A 30 -2.066 6.433 2.547 1.00 0.00 H new ATOM 0 HB3 SER A 30 -3.351 5.331 2.093 1.00 0.00 H new ATOM 0 HG SER A 30 -2.601 6.222 4.702 1.00 0.00 H new ATOM 414 N TYR A 31 -0.109 3.923 1.066 1.00 0.00 N ATOM 415 CA TYR A 31 1.146 4.049 0.339 1.00 0.00 C ATOM 416 C TYR A 31 0.925 3.888 -1.165 1.00 0.00 C ATOM 417 O TYR A 31 -0.202 3.911 -1.642 1.00 0.00 O ATOM 418 CB TYR A 31 2.148 2.992 0.819 1.00 0.00 C ATOM 419 CG TYR A 31 2.633 3.191 2.238 1.00 0.00 C ATOM 420 CD1 TYR A 31 3.505 4.226 2.563 1.00 0.00 C ATOM 421 CD2 TYR A 31 2.216 2.343 3.254 1.00 0.00 C ATOM 422 CE1 TYR A 31 3.949 4.401 3.856 1.00 0.00 C ATOM 423 CE2 TYR A 31 2.656 2.514 4.548 1.00 0.00 C ATOM 424 CZ TYR A 31 3.519 3.543 4.844 1.00 0.00 C ATOM 425 OH TYR A 31 3.952 3.720 6.137 1.00 0.00 O ATOM 0 H TYR A 31 -0.761 3.239 0.682 1.00 0.00 H new ATOM 0 HA TYR A 31 1.545 5.045 0.533 1.00 0.00 H new ATOM 0 HB2 TYR A 31 1.686 2.008 0.740 1.00 0.00 H new ATOM 0 HB3 TYR A 31 3.009 2.994 0.150 1.00 0.00 H new ATOM 0 HD1 TYR A 31 3.839 4.902 1.790 1.00 0.00 H new ATOM 0 HD2 TYR A 31 1.535 1.536 3.027 1.00 0.00 H new ATOM 0 HE1 TYR A 31 4.630 5.205 4.093 1.00 0.00 H new ATOM 0 HE2 TYR A 31 2.325 1.843 5.327 1.00 0.00 H new ATOM 0 HH TYR A 31 4.136 2.847 6.543 1.00 0.00 H new ATOM 435 N HIS A 32 2.008 3.623 -1.869 1.00 0.00 N ATOM 436 CA HIS A 32 1.985 3.273 -3.281 1.00 0.00 C ATOM 437 C HIS A 32 2.752 1.970 -3.425 1.00 0.00 C ATOM 438 O HIS A 32 2.519 1.030 -2.670 1.00 0.00 O ATOM 439 CB HIS A 32 2.644 4.361 -4.152 1.00 0.00 C ATOM 440 CG HIS A 32 1.767 5.533 -4.453 1.00 0.00 C ATOM 441 ND1 HIS A 32 1.916 6.734 -3.808 1.00 0.00 N ATOM 442 CD2 HIS A 32 0.729 5.624 -5.310 1.00 0.00 C ATOM 443 CE1 HIS A 32 0.961 7.521 -4.273 1.00 0.00 C ATOM 444 NE2 HIS A 32 0.217 6.892 -5.195 1.00 0.00 N ATOM 0 H HIS A 32 2.947 3.645 -1.471 1.00 0.00 H new ATOM 0 HA HIS A 32 0.953 3.177 -3.619 1.00 0.00 H new ATOM 0 HB2 HIS A 32 3.543 4.716 -3.648 1.00 0.00 H new ATOM 0 HB3 HIS A 32 2.963 3.911 -5.092 1.00 0.00 H new ATOM 0 HD2 HIS A 32 0.368 4.844 -5.964 1.00 0.00 H new ATOM 0 HE1 HIS A 32 0.800 8.540 -3.952 1.00 0.00 H new ATOM 0 HE2 HIS A 32 -0.574 7.280 -5.709 1.00 0.00 H new ATOM 452 N ILE A 33 3.799 1.980 -4.231 1.00 0.00 N ATOM 453 CA ILE A 33 4.678 0.829 -4.324 1.00 0.00 C ATOM 454 C ILE A 33 6.131 1.227 -4.099 1.00 0.00 C ATOM 455 O ILE A 33 7.042 0.496 -4.476 1.00 0.00 O ATOM 456 CB ILE A 33 4.531 0.115 -5.682 1.00 0.00 C ATOM 457 CG1 ILE A 33 4.708 1.105 -6.842 1.00 0.00 C ATOM 458 CG2 ILE A 33 3.175 -0.560 -5.757 1.00 0.00 C ATOM 459 CD1 ILE A 33 4.679 0.455 -8.211 1.00 0.00 C ATOM 0 H ILE A 33 4.060 2.766 -4.826 1.00 0.00 H new ATOM 0 HA ILE A 33 4.381 0.135 -3.538 1.00 0.00 H new ATOM 0 HB ILE A 33 5.311 -0.642 -5.769 1.00 0.00 H new ATOM 0 HG12 ILE A 33 3.920 1.856 -6.790 1.00 0.00 H new ATOM 0 HG13 ILE A 33 5.656 1.629 -6.719 1.00 0.00 H new ATOM 0 HG21 ILE A 33 3.072 -1.064 -6.718 1.00 0.00 H new ATOM 0 HG22 ILE A 33 3.087 -1.290 -4.953 1.00 0.00 H new ATOM 0 HG23 ILE A 33 2.390 0.189 -5.655 1.00 0.00 H new ATOM 0 HD11 ILE A 33 4.810 1.218 -8.979 1.00 0.00 H new ATOM 0 HD12 ILE A 33 5.485 -0.276 -8.284 1.00 0.00 H new ATOM 0 HD13 ILE A 33 3.721 -0.045 -8.356 1.00 0.00 H new ATOM 470 N HIS A 34 6.346 2.383 -3.476 1.00 0.00 N ATOM 471 CA HIS A 34 7.707 2.858 -3.213 1.00 0.00 C ATOM 472 C HIS A 34 7.751 3.828 -2.034 1.00 0.00 C ATOM 473 O HIS A 34 8.776 4.464 -1.786 1.00 0.00 O ATOM 474 CB HIS A 34 8.314 3.524 -4.460 1.00 0.00 C ATOM 475 CG HIS A 34 7.327 4.245 -5.333 1.00 0.00 C ATOM 476 ND1 HIS A 34 7.283 4.031 -6.689 1.00 0.00 N ATOM 477 CD2 HIS A 34 6.380 5.157 -5.000 1.00 0.00 C ATOM 478 CE1 HIS A 34 6.320 4.811 -7.148 1.00 0.00 C ATOM 479 NE2 HIS A 34 5.744 5.511 -6.162 1.00 0.00 N ATOM 0 H HIS A 34 5.607 3.004 -3.146 1.00 0.00 H new ATOM 0 HA HIS A 34 8.302 1.982 -2.956 1.00 0.00 H new ATOM 0 HB2 HIS A 34 9.080 4.231 -4.141 1.00 0.00 H new ATOM 0 HB3 HIS A 34 8.814 2.760 -5.055 1.00 0.00 H new ATOM 0 HD2 HIS A 34 6.168 5.532 -4.010 1.00 0.00 H new ATOM 0 HE1 HIS A 34 6.034 4.876 -8.187 1.00 0.00 H new ATOM 0 HE2 HIS A 34 4.979 6.179 -6.257 1.00 0.00 H new ATOM 487 N CYS A 35 6.635 3.966 -1.329 1.00 0.00 N ATOM 488 CA CYS A 35 6.555 4.888 -0.206 1.00 0.00 C ATOM 489 C CYS A 35 6.953 4.140 1.065 1.00 0.00 C ATOM 490 O CYS A 35 7.342 4.733 2.066 1.00 0.00 O ATOM 491 CB CYS A 35 5.123 5.395 -0.101 1.00 0.00 C ATOM 492 SG CYS A 35 4.243 5.199 -1.672 1.00 0.00 S ATOM 0 H CYS A 35 5.774 3.451 -1.516 1.00 0.00 H new ATOM 0 HA CYS A 35 7.226 5.736 -0.345 1.00 0.00 H new ATOM 0 HB2 CYS A 35 4.598 4.850 0.684 1.00 0.00 H new ATOM 0 HB3 CYS A 35 5.127 6.446 0.188 1.00 0.00 H new ATOM 497 N LEU A 36 6.907 2.818 0.975 1.00 0.00 N ATOM 498 CA LEU A 36 7.334 1.956 2.066 1.00 0.00 C ATOM 499 C LEU A 36 8.833 1.704 1.960 1.00 0.00 C ATOM 500 O LEU A 36 9.520 2.351 1.166 1.00 0.00 O ATOM 501 CB LEU A 36 6.582 0.618 2.029 1.00 0.00 C ATOM 502 CG LEU A 36 5.361 0.563 1.110 1.00 0.00 C ATOM 503 CD1 LEU A 36 5.666 -0.233 -0.150 1.00 0.00 C ATOM 504 CD2 LEU A 36 4.181 -0.049 1.842 1.00 0.00 C ATOM 0 H LEU A 36 6.575 2.317 0.151 1.00 0.00 H new ATOM 0 HA LEU A 36 7.110 2.453 3.010 1.00 0.00 H new ATOM 0 HB2 LEU A 36 7.280 -0.160 1.721 1.00 0.00 H new ATOM 0 HB3 LEU A 36 6.261 0.376 3.042 1.00 0.00 H new ATOM 0 HG LEU A 36 5.108 1.582 0.818 1.00 0.00 H new ATOM 0 HD11 LEU A 36 4.782 -0.258 -0.788 1.00 0.00 H new ATOM 0 HD12 LEU A 36 6.488 0.238 -0.688 1.00 0.00 H new ATOM 0 HD13 LEU A 36 5.946 -1.251 0.122 1.00 0.00 H new ATOM 0 HD21 LEU A 36 3.318 -0.083 1.177 1.00 0.00 H new ATOM 0 HD22 LEU A 36 4.434 -1.061 2.159 1.00 0.00 H new ATOM 0 HD23 LEU A 36 3.942 0.556 2.717 1.00 0.00 H new ATOM 516 N ASN A 37 9.326 0.715 2.688 1.00 0.00 N ATOM 517 CA ASN A 37 10.735 0.359 2.605 1.00 0.00 C ATOM 518 C ASN A 37 11.012 -0.477 1.349 1.00 0.00 C ATOM 519 O ASN A 37 11.759 -0.034 0.476 1.00 0.00 O ATOM 520 CB ASN A 37 11.200 -0.373 3.869 1.00 0.00 C ATOM 521 CG ASN A 37 12.703 -0.298 4.054 1.00 0.00 C ATOM 522 OD1 ASN A 37 13.209 0.589 4.744 1.00 0.00 O ATOM 523 ND2 ASN A 37 13.425 -1.231 3.455 1.00 0.00 N ATOM 0 H ASN A 37 8.779 0.149 3.337 1.00 0.00 H new ATOM 0 HA ASN A 37 11.309 1.282 2.530 1.00 0.00 H new ATOM 0 HB2 ASN A 37 10.706 0.059 4.739 1.00 0.00 H new ATOM 0 HB3 ASN A 37 10.894 -1.418 3.815 1.00 0.00 H new ATOM 0 HD21 ASN A 37 14.440 -1.233 3.556 1.00 0.00 H new ATOM 0 HD22 ASN A 37 12.967 -1.948 2.892 1.00 0.00 H new ATOM 530 N PRO A 38 10.376 -1.658 1.186 1.00 0.00 N ATOM 531 CA PRO A 38 10.549 -2.471 -0.010 1.00 0.00 C ATOM 532 C PRO A 38 9.588 -2.066 -1.131 1.00 0.00 C ATOM 533 O PRO A 38 8.365 -2.114 -0.965 1.00 0.00 O ATOM 534 CB PRO A 38 10.236 -3.876 0.493 1.00 0.00 C ATOM 535 CG PRO A 38 9.223 -3.679 1.574 1.00 0.00 C ATOM 536 CD PRO A 38 9.416 -2.284 2.120 1.00 0.00 C ATOM 0 HA PRO A 38 11.542 -2.368 -0.447 1.00 0.00 H new ATOM 0 HB2 PRO A 38 9.844 -4.504 -0.307 1.00 0.00 H new ATOM 0 HB3 PRO A 38 11.131 -4.368 0.875 1.00 0.00 H new ATOM 0 HG2 PRO A 38 8.213 -3.802 1.182 1.00 0.00 H new ATOM 0 HG3 PRO A 38 9.352 -4.421 2.362 1.00 0.00 H new ATOM 0 HD2 PRO A 38 8.475 -1.735 2.151 1.00 0.00 H new ATOM 0 HD3 PRO A 38 9.806 -2.305 3.137 1.00 0.00 H new ATOM 544 N PRO A 39 10.123 -1.624 -2.276 1.00 0.00 N ATOM 545 CA PRO A 39 9.304 -1.199 -3.410 1.00 0.00 C ATOM 546 C PRO A 39 8.705 -2.384 -4.165 1.00 0.00 C ATOM 547 O PRO A 39 9.390 -3.372 -4.437 1.00 0.00 O ATOM 548 CB PRO A 39 10.292 -0.437 -4.292 1.00 0.00 C ATOM 549 CG PRO A 39 11.621 -1.033 -3.982 1.00 0.00 C ATOM 550 CD PRO A 39 11.564 -1.479 -2.546 1.00 0.00 C ATOM 0 HA PRO A 39 8.447 -0.602 -3.099 1.00 0.00 H new ATOM 0 HB2 PRO A 39 10.046 -0.548 -5.348 1.00 0.00 H new ATOM 0 HB3 PRO A 39 10.277 0.630 -4.072 1.00 0.00 H new ATOM 0 HG2 PRO A 39 11.832 -1.875 -4.642 1.00 0.00 H new ATOM 0 HG3 PRO A 39 12.417 -0.304 -4.131 1.00 0.00 H new ATOM 0 HD2 PRO A 39 12.095 -2.420 -2.399 1.00 0.00 H new ATOM 0 HD3 PRO A 39 12.023 -0.747 -1.882 1.00 0.00 H new ATOM 558 N LEU A 40 7.433 -2.274 -4.518 1.00 0.00 N ATOM 559 CA LEU A 40 6.751 -3.326 -5.258 1.00 0.00 C ATOM 560 C LEU A 40 6.687 -2.971 -6.739 1.00 0.00 C ATOM 561 O LEU A 40 6.667 -1.796 -7.097 1.00 0.00 O ATOM 562 CB LEU A 40 5.336 -3.535 -4.708 1.00 0.00 C ATOM 563 CG LEU A 40 5.248 -3.757 -3.197 1.00 0.00 C ATOM 564 CD1 LEU A 40 3.796 -3.743 -2.743 1.00 0.00 C ATOM 565 CD2 LEU A 40 5.914 -5.068 -2.812 1.00 0.00 C ATOM 0 H LEU A 40 6.851 -1.465 -4.303 1.00 0.00 H new ATOM 0 HA LEU A 40 7.313 -4.252 -5.140 1.00 0.00 H new ATOM 0 HB2 LEU A 40 4.731 -2.666 -4.967 1.00 0.00 H new ATOM 0 HB3 LEU A 40 4.892 -4.394 -5.211 1.00 0.00 H new ATOM 0 HG LEU A 40 5.774 -2.944 -2.697 1.00 0.00 H new ATOM 0 HD11 LEU A 40 3.750 -3.902 -1.666 1.00 0.00 H new ATOM 0 HD12 LEU A 40 3.348 -2.780 -2.987 1.00 0.00 H new ATOM 0 HD13 LEU A 40 3.248 -4.537 -3.251 1.00 0.00 H new ATOM 0 HD21 LEU A 40 5.842 -5.210 -1.734 1.00 0.00 H new ATOM 0 HD22 LEU A 40 5.415 -5.893 -3.321 1.00 0.00 H new ATOM 0 HD23 LEU A 40 6.963 -5.043 -3.105 1.00 0.00 H new ATOM 577 N PRO A 41 6.735 -3.976 -7.629 1.00 0.00 N ATOM 578 CA PRO A 41 6.734 -3.741 -9.074 1.00 0.00 C ATOM 579 C PRO A 41 5.343 -3.426 -9.618 1.00 0.00 C ATOM 580 O PRO A 41 5.199 -2.689 -10.597 1.00 0.00 O ATOM 581 CB PRO A 41 7.252 -5.061 -9.642 1.00 0.00 C ATOM 582 CG PRO A 41 6.854 -6.090 -8.640 1.00 0.00 C ATOM 583 CD PRO A 41 6.889 -5.407 -7.297 1.00 0.00 C ATOM 0 HA PRO A 41 7.338 -2.876 -9.348 1.00 0.00 H new ATOM 0 HB2 PRO A 41 6.815 -5.270 -10.618 1.00 0.00 H new ATOM 0 HB3 PRO A 41 8.334 -5.037 -9.776 1.00 0.00 H new ATOM 0 HG2 PRO A 41 5.858 -6.476 -8.854 1.00 0.00 H new ATOM 0 HG3 PRO A 41 7.537 -6.939 -8.662 1.00 0.00 H new ATOM 0 HD2 PRO A 41 6.085 -5.757 -6.649 1.00 0.00 H new ATOM 0 HD3 PRO A 41 7.826 -5.598 -6.774 1.00 0.00 H new ATOM 591 N GLU A 42 4.324 -3.964 -8.962 1.00 0.00 N ATOM 592 CA GLU A 42 2.945 -3.738 -9.365 1.00 0.00 C ATOM 593 C GLU A 42 2.141 -3.158 -8.210 1.00 0.00 C ATOM 594 O GLU A 42 2.540 -3.281 -7.051 1.00 0.00 O ATOM 595 CB GLU A 42 2.309 -5.046 -9.834 1.00 0.00 C ATOM 596 CG GLU A 42 2.426 -6.183 -8.832 1.00 0.00 C ATOM 597 CD GLU A 42 2.262 -7.538 -9.480 1.00 0.00 C ATOM 598 OE1 GLU A 42 3.246 -8.052 -10.047 1.00 0.00 O ATOM 599 OE2 GLU A 42 1.144 -8.096 -9.426 1.00 0.00 O ATOM 0 H GLU A 42 4.429 -4.564 -8.143 1.00 0.00 H new ATOM 0 HA GLU A 42 2.941 -3.025 -10.190 1.00 0.00 H new ATOM 0 HB2 GLU A 42 1.255 -4.870 -10.047 1.00 0.00 H new ATOM 0 HB3 GLU A 42 2.777 -5.351 -10.770 1.00 0.00 H new ATOM 0 HG2 GLU A 42 3.398 -6.133 -8.341 1.00 0.00 H new ATOM 0 HG3 GLU A 42 1.670 -6.060 -8.056 1.00 0.00 H new ATOM 606 N ILE A 43 0.999 -2.558 -8.526 1.00 0.00 N ATOM 607 CA ILE A 43 0.135 -1.975 -7.506 1.00 0.00 C ATOM 608 C ILE A 43 -1.023 -2.910 -7.164 1.00 0.00 C ATOM 609 O ILE A 43 -1.962 -3.057 -7.945 1.00 0.00 O ATOM 610 CB ILE A 43 -0.446 -0.606 -7.946 1.00 0.00 C ATOM 611 CG1 ILE A 43 -0.880 -0.636 -9.414 1.00 0.00 C ATOM 612 CG2 ILE A 43 0.567 0.506 -7.719 1.00 0.00 C ATOM 613 CD1 ILE A 43 -2.305 -0.176 -9.632 1.00 0.00 C ATOM 0 H ILE A 43 0.650 -2.462 -9.480 1.00 0.00 H new ATOM 0 HA ILE A 43 0.761 -1.825 -6.626 1.00 0.00 H new ATOM 0 HB ILE A 43 -1.326 -0.407 -7.335 1.00 0.00 H new ATOM 0 HG12 ILE A 43 -0.209 -0.004 -9.996 1.00 0.00 H new ATOM 0 HG13 ILE A 43 -0.772 -1.651 -9.796 1.00 0.00 H new ATOM 0 HG21 ILE A 43 0.139 1.458 -8.034 1.00 0.00 H new ATOM 0 HG22 ILE A 43 0.822 0.556 -6.660 1.00 0.00 H new ATOM 0 HG23 ILE A 43 1.467 0.303 -8.300 1.00 0.00 H new ATOM 0 HD11 ILE A 43 -2.544 -0.223 -10.694 1.00 0.00 H new ATOM 0 HD12 ILE A 43 -2.985 -0.823 -9.078 1.00 0.00 H new ATOM 0 HD13 ILE A 43 -2.414 0.850 -9.281 1.00 0.00 H new ATOM 624 N PRO A 44 -0.985 -3.541 -5.983 1.00 0.00 N ATOM 625 CA PRO A 44 -2.065 -4.405 -5.509 1.00 0.00 C ATOM 626 C PRO A 44 -3.267 -3.577 -5.060 1.00 0.00 C ATOM 627 O PRO A 44 -3.496 -3.384 -3.864 1.00 0.00 O ATOM 628 CB PRO A 44 -1.451 -5.153 -4.314 1.00 0.00 C ATOM 629 CG PRO A 44 -0.002 -4.779 -4.300 1.00 0.00 C ATOM 630 CD PRO A 44 0.099 -3.458 -5.004 1.00 0.00 C ATOM 0 HA PRO A 44 -2.430 -5.077 -6.286 1.00 0.00 H new ATOM 0 HB2 PRO A 44 -1.938 -4.867 -3.382 1.00 0.00 H new ATOM 0 HB3 PRO A 44 -1.576 -6.231 -4.421 1.00 0.00 H new ATOM 0 HG2 PRO A 44 0.370 -4.704 -3.278 1.00 0.00 H new ATOM 0 HG3 PRO A 44 0.600 -5.535 -4.804 1.00 0.00 H new ATOM 0 HD2 PRO A 44 -0.035 -2.621 -4.319 1.00 0.00 H new ATOM 0 HD3 PRO A 44 1.069 -3.326 -5.482 1.00 0.00 H new ATOM 638 N ASN A 45 -3.945 -2.984 -6.029 1.00 0.00 N ATOM 639 CA ASN A 45 -5.048 -2.077 -5.757 1.00 0.00 C ATOM 640 C ASN A 45 -6.242 -2.839 -5.212 1.00 0.00 C ATOM 641 O ASN A 45 -6.677 -3.832 -5.797 1.00 0.00 O ATOM 642 CB ASN A 45 -5.440 -1.316 -7.023 1.00 0.00 C ATOM 643 CG ASN A 45 -5.393 0.188 -6.827 1.00 0.00 C ATOM 644 OD1 ASN A 45 -5.454 0.681 -5.702 1.00 0.00 O ATOM 645 ND2 ASN A 45 -5.291 0.928 -7.917 1.00 0.00 N ATOM 0 H ASN A 45 -3.748 -3.117 -7.021 1.00 0.00 H new ATOM 0 HA ASN A 45 -4.722 -1.358 -5.005 1.00 0.00 H new ATOM 0 HB2 ASN A 45 -4.769 -1.596 -7.835 1.00 0.00 H new ATOM 0 HB3 ASN A 45 -6.445 -1.610 -7.325 1.00 0.00 H new ATOM 0 HD21 ASN A 45 -5.260 1.945 -7.842 1.00 0.00 H new ATOM 0 HD22 ASN A 45 -5.243 0.482 -8.833 1.00 0.00 H new ATOM 652 N GLY A 46 -6.717 -2.411 -4.055 1.00 0.00 N ATOM 653 CA GLY A 46 -7.808 -3.094 -3.400 1.00 0.00 C ATOM 654 C GLY A 46 -7.428 -3.544 -2.006 1.00 0.00 C ATOM 655 O GLY A 46 -6.952 -2.746 -1.198 1.00 0.00 O ATOM 0 H GLY A 46 -6.363 -1.596 -3.555 1.00 0.00 H new ATOM 0 HA2 GLY A 46 -8.672 -2.432 -3.346 1.00 0.00 H new ATOM 0 HA3 GLY A 46 -8.105 -3.959 -3.994 1.00 0.00 H new ATOM 659 N GLU A 47 -7.572 -4.830 -1.747 1.00 0.00 N ATOM 660 CA GLU A 47 -7.200 -5.396 -0.461 1.00 0.00 C ATOM 661 C GLU A 47 -5.714 -5.752 -0.444 1.00 0.00 C ATOM 662 O GLU A 47 -5.278 -6.727 -1.063 1.00 0.00 O ATOM 663 CB GLU A 47 -8.071 -6.622 -0.158 1.00 0.00 C ATOM 664 CG GLU A 47 -7.527 -7.521 0.941 1.00 0.00 C ATOM 665 CD GLU A 47 -7.345 -8.954 0.482 1.00 0.00 C ATOM 666 OE1 GLU A 47 -7.512 -9.228 -0.723 1.00 0.00 O ATOM 667 OE2 GLU A 47 -7.031 -9.817 1.329 1.00 0.00 O ATOM 0 H GLU A 47 -7.946 -5.506 -2.413 1.00 0.00 H new ATOM 0 HA GLU A 47 -7.372 -4.654 0.319 1.00 0.00 H new ATOM 0 HB2 GLU A 47 -9.068 -6.284 0.126 1.00 0.00 H new ATOM 0 HB3 GLU A 47 -8.181 -7.209 -1.070 1.00 0.00 H new ATOM 0 HG2 GLU A 47 -6.570 -7.129 1.286 1.00 0.00 H new ATOM 0 HG3 GLU A 47 -8.206 -7.499 1.793 1.00 0.00 H new ATOM 674 N TRP A 48 -4.938 -4.940 0.248 1.00 0.00 N ATOM 675 CA TRP A 48 -3.513 -5.167 0.375 1.00 0.00 C ATOM 676 C TRP A 48 -3.118 -4.886 1.821 1.00 0.00 C ATOM 677 O TRP A 48 -3.906 -4.318 2.564 1.00 0.00 O ATOM 678 CB TRP A 48 -2.756 -4.275 -0.629 1.00 0.00 C ATOM 679 CG TRP A 48 -1.317 -4.027 -0.288 1.00 0.00 C ATOM 680 CD1 TRP A 48 -0.237 -4.775 -0.655 1.00 0.00 C ATOM 681 CD2 TRP A 48 -0.814 -2.946 0.494 1.00 0.00 C ATOM 682 NE1 TRP A 48 0.910 -4.226 -0.133 1.00 0.00 N ATOM 683 CE2 TRP A 48 0.580 -3.102 0.580 1.00 0.00 C ATOM 684 CE3 TRP A 48 -1.415 -1.865 1.133 1.00 0.00 C ATOM 685 CZ2 TRP A 48 1.382 -2.213 1.292 1.00 0.00 C ATOM 686 CZ3 TRP A 48 -0.625 -0.984 1.834 1.00 0.00 C ATOM 687 CH2 TRP A 48 0.761 -1.161 1.911 1.00 0.00 C ATOM 0 H TRP A 48 -5.276 -4.110 0.735 1.00 0.00 H new ATOM 0 HA TRP A 48 -3.251 -6.199 0.140 1.00 0.00 H new ATOM 0 HB2 TRP A 48 -2.807 -4.737 -1.615 1.00 0.00 H new ATOM 0 HB3 TRP A 48 -3.269 -3.316 -0.700 1.00 0.00 H new ATOM 0 HD1 TRP A 48 -0.277 -5.666 -1.265 1.00 0.00 H new ATOM 0 HE1 TRP A 48 1.853 -4.595 -0.256 1.00 0.00 H new ATOM 0 HE3 TRP A 48 -2.484 -1.721 1.079 1.00 0.00 H new ATOM 0 HZ2 TRP A 48 2.452 -2.348 1.353 1.00 0.00 H new ATOM 0 HZ3 TRP A 48 -1.082 -0.142 2.333 1.00 0.00 H new ATOM 0 HH2 TRP A 48 1.354 -0.453 2.471 1.00 0.00 H new ATOM 698 N LEU A 49 -1.960 -5.370 2.246 1.00 0.00 N ATOM 699 CA LEU A 49 -1.511 -5.192 3.622 1.00 0.00 C ATOM 700 C LEU A 49 -0.035 -4.810 3.635 1.00 0.00 C ATOM 701 O LEU A 49 0.719 -5.282 2.778 1.00 0.00 O ATOM 702 CB LEU A 49 -1.727 -6.489 4.413 1.00 0.00 C ATOM 703 CG LEU A 49 -3.182 -6.802 4.769 1.00 0.00 C ATOM 704 CD1 LEU A 49 -3.827 -7.678 3.709 1.00 0.00 C ATOM 705 CD2 LEU A 49 -3.268 -7.483 6.121 1.00 0.00 C ATOM 0 H LEU A 49 -1.311 -5.891 1.656 1.00 0.00 H new ATOM 0 HA LEU A 49 -2.089 -4.394 4.089 1.00 0.00 H new ATOM 0 HB2 LEU A 49 -1.325 -7.320 3.833 1.00 0.00 H new ATOM 0 HB3 LEU A 49 -1.148 -6.434 5.335 1.00 0.00 H new ATOM 0 HG LEU A 49 -3.722 -5.856 4.814 1.00 0.00 H new ATOM 0 HD11 LEU A 49 -4.860 -7.885 3.987 1.00 0.00 H new ATOM 0 HD12 LEU A 49 -3.806 -7.162 2.749 1.00 0.00 H new ATOM 0 HD13 LEU A 49 -3.278 -8.616 3.629 1.00 0.00 H new ATOM 0 HD21 LEU A 49 -4.311 -7.697 6.355 1.00 0.00 H new ATOM 0 HD22 LEU A 49 -2.703 -8.415 6.096 1.00 0.00 H new ATOM 0 HD23 LEU A 49 -2.852 -6.827 6.886 1.00 0.00 H new ATOM 717 N CYS A 50 0.372 -3.928 4.565 1.00 0.00 N ATOM 718 CA CYS A 50 1.771 -3.485 4.650 1.00 0.00 C ATOM 719 C CYS A 50 2.731 -4.690 4.644 1.00 0.00 C ATOM 720 O CYS A 50 2.315 -5.828 4.885 1.00 0.00 O ATOM 721 CB CYS A 50 2.025 -2.637 5.915 1.00 0.00 C ATOM 722 SG CYS A 50 0.600 -1.680 6.543 1.00 0.00 S ATOM 0 H CYS A 50 -0.245 -3.512 5.263 1.00 0.00 H new ATOM 0 HA CYS A 50 1.961 -2.866 3.773 1.00 0.00 H new ATOM 0 HB2 CYS A 50 2.369 -3.300 6.709 1.00 0.00 H new ATOM 0 HB3 CYS A 50 2.838 -1.943 5.705 1.00 0.00 H new ATOM 727 N PRO A 51 4.026 -4.467 4.337 1.00 0.00 N ATOM 728 CA PRO A 51 5.037 -5.541 4.246 1.00 0.00 C ATOM 729 C PRO A 51 5.342 -6.211 5.593 1.00 0.00 C ATOM 730 O PRO A 51 6.476 -6.595 5.869 1.00 0.00 O ATOM 731 CB PRO A 51 6.283 -4.822 3.711 1.00 0.00 C ATOM 732 CG PRO A 51 5.781 -3.539 3.144 1.00 0.00 C ATOM 733 CD PRO A 51 4.597 -3.160 3.981 1.00 0.00 C ATOM 0 HA PRO A 51 4.687 -6.356 3.612 1.00 0.00 H new ATOM 0 HB2 PRO A 51 7.007 -4.644 4.506 1.00 0.00 H new ATOM 0 HB3 PRO A 51 6.786 -5.419 2.950 1.00 0.00 H new ATOM 0 HG2 PRO A 51 6.550 -2.767 3.181 1.00 0.00 H new ATOM 0 HG3 PRO A 51 5.499 -3.657 2.098 1.00 0.00 H new ATOM 0 HD2 PRO A 51 4.890 -2.591 4.864 1.00 0.00 H new ATOM 0 HD3 PRO A 51 3.888 -2.545 3.426 1.00 0.00 H new ATOM 741 N ARG A 52 4.302 -6.413 6.384 1.00 0.00 N ATOM 742 CA ARG A 52 4.398 -7.126 7.652 1.00 0.00 C ATOM 743 C ARG A 52 3.073 -7.831 7.931 1.00 0.00 C ATOM 744 O ARG A 52 3.042 -8.970 8.394 1.00 0.00 O ATOM 745 CB ARG A 52 4.757 -6.176 8.809 1.00 0.00 C ATOM 746 CG ARG A 52 4.316 -4.733 8.605 1.00 0.00 C ATOM 747 CD ARG A 52 5.472 -3.846 8.161 1.00 0.00 C ATOM 748 NE ARG A 52 6.576 -3.838 9.127 1.00 0.00 N ATOM 749 CZ ARG A 52 7.797 -4.323 8.875 1.00 0.00 C ATOM 750 NH1 ARG A 52 8.044 -4.949 7.734 1.00 0.00 N ATOM 751 NH2 ARG A 52 8.765 -4.201 9.777 1.00 0.00 N ATOM 0 H ARG A 52 3.361 -6.086 6.166 1.00 0.00 H new ATOM 0 HA ARG A 52 5.198 -7.862 7.578 1.00 0.00 H new ATOM 0 HB2 ARG A 52 4.305 -6.554 9.726 1.00 0.00 H new ATOM 0 HB3 ARG A 52 5.837 -6.195 8.955 1.00 0.00 H new ATOM 0 HG2 ARG A 52 3.523 -4.697 7.858 1.00 0.00 H new ATOM 0 HG3 ARG A 52 3.897 -4.346 9.534 1.00 0.00 H new ATOM 0 HD2 ARG A 52 5.841 -4.191 7.195 1.00 0.00 H new ATOM 0 HD3 ARG A 52 5.111 -2.828 8.018 1.00 0.00 H new ATOM 0 HE ARG A 52 6.402 -3.437 10.049 1.00 0.00 H new ATOM 0 HH11 ARG A 52 7.302 -5.063 7.044 1.00 0.00 H new ATOM 0 HH12 ARG A 52 8.976 -5.317 7.546 1.00 0.00 H new ATOM 0 HH21 ARG A 52 8.578 -3.736 10.666 1.00 0.00 H new ATOM 0 HH22 ARG A 52 9.695 -4.572 9.581 1.00 0.00 H new ATOM 765 N CYS A 53 1.986 -7.148 7.600 1.00 0.00 N ATOM 766 CA CYS A 53 0.637 -7.671 7.765 1.00 0.00 C ATOM 767 C CYS A 53 0.277 -8.611 6.621 1.00 0.00 C ATOM 768 O CYS A 53 -0.625 -9.440 6.739 1.00 0.00 O ATOM 769 CB CYS A 53 -0.293 -6.474 7.804 1.00 0.00 C ATOM 770 SG CYS A 53 0.667 -4.954 8.032 1.00 0.00 S ATOM 0 H CYS A 53 2.016 -6.208 7.206 1.00 0.00 H new ATOM 0 HA CYS A 53 0.553 -8.253 8.683 1.00 0.00 H new ATOM 0 HB2 CYS A 53 -0.866 -6.417 6.878 1.00 0.00 H new ATOM 0 HB3 CYS A 53 -1.011 -6.586 8.617 1.00 0.00 H new ATOM 775 N THR A 54 1.019 -8.491 5.527 1.00 0.00 N ATOM 776 CA THR A 54 0.830 -9.347 4.368 1.00 0.00 C ATOM 777 C THR A 54 1.306 -10.770 4.675 1.00 0.00 C ATOM 778 O THR A 54 0.918 -11.729 4.003 1.00 0.00 O ATOM 779 CB THR A 54 1.579 -8.785 3.135 1.00 0.00 C ATOM 780 OG1 THR A 54 1.270 -9.554 1.967 1.00 0.00 O ATOM 781 CG2 THR A 54 3.087 -8.774 3.358 1.00 0.00 C ATOM 0 H THR A 54 1.763 -7.802 5.421 1.00 0.00 H new ATOM 0 HA THR A 54 -0.235 -9.373 4.136 1.00 0.00 H new ATOM 0 HB THR A 54 1.246 -7.758 2.989 1.00 0.00 H new ATOM 0 HG1 THR A 54 1.750 -9.185 1.196 1.00 0.00 H new ATOM 0 HG21 THR A 54 3.583 -8.374 2.474 1.00 0.00 H new ATOM 0 HG22 THR A 54 3.323 -8.150 4.220 1.00 0.00 H new ATOM 0 HG23 THR A 54 3.435 -9.791 3.540 1.00 0.00 H new ATOM 789 N CYS A 55 2.077 -10.907 5.748 1.00 0.00 N ATOM 790 CA CYS A 55 2.528 -12.205 6.213 1.00 0.00 C ATOM 791 C CYS A 55 1.638 -12.683 7.356 1.00 0.00 C ATOM 792 O CYS A 55 1.059 -11.869 8.079 1.00 0.00 O ATOM 793 CB CYS A 55 3.984 -12.119 6.680 1.00 0.00 C ATOM 794 SG CYS A 55 4.863 -10.652 6.085 1.00 0.00 S ATOM 0 H CYS A 55 2.403 -10.124 6.314 1.00 0.00 H new ATOM 0 HA CYS A 55 2.465 -12.919 5.392 1.00 0.00 H new ATOM 0 HB2 CYS A 55 4.006 -12.126 7.770 1.00 0.00 H new ATOM 0 HB3 CYS A 55 4.516 -13.009 6.344 1.00 0.00 H new ATOM 0 HG CYS A 55 6.083 -10.666 6.533 1.00 0.00 H new ATOM 800 N PRO A 56 1.508 -14.004 7.536 1.00 0.00 N ATOM 801 CA PRO A 56 0.703 -14.578 8.618 1.00 0.00 C ATOM 802 C PRO A 56 1.292 -14.252 9.990 1.00 0.00 C ATOM 803 O PRO A 56 2.379 -13.677 10.089 1.00 0.00 O ATOM 804 CB PRO A 56 0.759 -16.085 8.354 1.00 0.00 C ATOM 805 CG PRO A 56 1.992 -16.284 7.546 1.00 0.00 C ATOM 806 CD PRO A 56 2.138 -15.047 6.708 1.00 0.00 C ATOM 0 HA PRO A 56 -0.312 -14.181 8.631 1.00 0.00 H new ATOM 0 HB2 PRO A 56 0.802 -16.648 9.286 1.00 0.00 H new ATOM 0 HB3 PRO A 56 -0.126 -16.425 7.816 1.00 0.00 H new ATOM 0 HG2 PRO A 56 2.861 -16.426 8.188 1.00 0.00 H new ATOM 0 HG3 PRO A 56 1.910 -17.173 6.920 1.00 0.00 H new ATOM 0 HD2 PRO A 56 3.184 -14.821 6.503 1.00 0.00 H new ATOM 0 HD3 PRO A 56 1.639 -15.152 5.744 1.00 0.00 H new ATOM 814 N ALA A 57 0.582 -14.622 11.044 1.00 0.00 N ATOM 815 CA ALA A 57 1.035 -14.354 12.399 1.00 0.00 C ATOM 816 C ALA A 57 2.086 -15.369 12.835 1.00 0.00 C ATOM 817 O ALA A 57 1.798 -16.298 13.589 1.00 0.00 O ATOM 818 CB ALA A 57 -0.144 -14.351 13.360 1.00 0.00 C ATOM 0 H ALA A 57 -0.312 -15.110 10.987 1.00 0.00 H new ATOM 0 HA ALA A 57 1.498 -13.367 12.416 1.00 0.00 H new ATOM 0 HB1 ALA A 57 0.211 -14.149 14.371 1.00 0.00 H new ATOM 0 HB2 ALA A 57 -0.853 -13.578 13.063 1.00 0.00 H new ATOM 0 HB3 ALA A 57 -0.636 -15.324 13.336 1.00 0.00 H new ATOM 824 N LEU A 58 3.302 -15.196 12.339 1.00 0.00 N ATOM 825 CA LEU A 58 4.395 -16.097 12.669 1.00 0.00 C ATOM 826 C LEU A 58 5.001 -15.731 14.018 1.00 0.00 C ATOM 827 O LEU A 58 5.095 -14.549 14.366 1.00 0.00 O ATOM 828 CB LEU A 58 5.483 -16.062 11.588 1.00 0.00 C ATOM 829 CG LEU A 58 5.139 -15.273 10.323 1.00 0.00 C ATOM 830 CD1 LEU A 58 5.920 -13.968 10.280 1.00 0.00 C ATOM 831 CD2 LEU A 58 5.426 -16.106 9.083 1.00 0.00 C ATOM 0 H LEU A 58 3.557 -14.438 11.705 1.00 0.00 H new ATOM 0 HA LEU A 58 3.988 -17.107 12.722 1.00 0.00 H new ATOM 0 HB2 LEU A 58 6.388 -15.638 12.023 1.00 0.00 H new ATOM 0 HB3 LEU A 58 5.717 -17.087 11.302 1.00 0.00 H new ATOM 0 HG LEU A 58 4.075 -15.037 10.342 1.00 0.00 H new ATOM 0 HD11 LEU A 58 5.663 -13.420 9.374 1.00 0.00 H new ATOM 0 HD12 LEU A 58 5.669 -13.365 11.152 1.00 0.00 H new ATOM 0 HD13 LEU A 58 6.989 -14.183 10.283 1.00 0.00 H new ATOM 0 HD21 LEU A 58 5.176 -15.530 8.192 1.00 0.00 H new ATOM 0 HD22 LEU A 58 6.483 -16.371 9.059 1.00 0.00 H new ATOM 0 HD23 LEU A 58 4.825 -17.015 9.108 1.00 0.00 H new ATOM 843 N LYS A 59 5.419 -16.755 14.760 1.00 0.00 N ATOM 844 CA LYS A 59 6.060 -16.585 16.063 1.00 0.00 C ATOM 845 C LYS A 59 5.102 -15.970 17.082 1.00 0.00 C ATOM 846 O LYS A 59 5.528 -15.328 18.043 1.00 0.00 O ATOM 847 CB LYS A 59 7.325 -15.728 15.937 1.00 0.00 C ATOM 848 CG LYS A 59 8.609 -16.540 15.886 1.00 0.00 C ATOM 849 CD LYS A 59 8.773 -17.255 14.553 1.00 0.00 C ATOM 850 CE LYS A 59 8.593 -18.762 14.695 1.00 0.00 C ATOM 851 NZ LYS A 59 9.384 -19.314 15.825 1.00 0.00 N ATOM 0 H LYS A 59 5.322 -17.729 14.474 1.00 0.00 H new ATOM 0 HA LYS A 59 6.342 -17.575 16.422 1.00 0.00 H new ATOM 0 HB2 LYS A 59 7.253 -15.120 15.035 1.00 0.00 H new ATOM 0 HB3 LYS A 59 7.373 -15.040 16.781 1.00 0.00 H new ATOM 0 HG2 LYS A 59 9.462 -15.882 16.053 1.00 0.00 H new ATOM 0 HG3 LYS A 59 8.608 -17.272 16.693 1.00 0.00 H new ATOM 0 HD2 LYS A 59 8.045 -16.867 13.840 1.00 0.00 H new ATOM 0 HD3 LYS A 59 9.762 -17.043 14.146 1.00 0.00 H new ATOM 0 HE2 LYS A 59 7.538 -18.988 14.847 1.00 0.00 H new ATOM 0 HE3 LYS A 59 8.894 -19.252 13.769 1.00 0.00 H new ATOM 0 HZ1 LYS A 59 9.700 -20.277 15.590 1.00 0.00 H new ATOM 0 HZ2 LYS A 59 10.213 -18.710 15.997 1.00 0.00 H new ATOM 0 HZ3 LYS A 59 8.794 -19.343 16.681 1.00 0.00 H new ATOM 865 N GLY A 60 3.813 -16.215 16.896 1.00 0.00 N ATOM 866 CA GLY A 60 2.823 -15.711 17.826 1.00 0.00 C ATOM 867 C GLY A 60 2.514 -16.717 18.910 1.00 0.00 C ATOM 868 O GLY A 60 2.805 -16.489 20.082 1.00 0.00 O ATOM 0 H GLY A 60 3.435 -16.754 16.117 1.00 0.00 H new ATOM 0 HA2 GLY A 60 3.185 -14.788 18.278 1.00 0.00 H new ATOM 0 HA3 GLY A 60 1.909 -15.464 17.286 1.00 0.00 H new ATOM 872 N LYS A 61 1.982 -17.859 18.504 1.00 0.00 N ATOM 873 CA LYS A 61 1.689 -18.942 19.427 1.00 0.00 C ATOM 874 C LYS A 61 1.635 -20.260 18.675 1.00 0.00 C ATOM 875 O LYS A 61 2.445 -21.155 18.981 1.00 0.00 O ATOM 876 CB LYS A 61 0.362 -18.699 20.148 1.00 0.00 C ATOM 877 CG LYS A 61 0.442 -18.901 21.651 1.00 0.00 C ATOM 878 CD LYS A 61 0.640 -17.580 22.374 1.00 0.00 C ATOM 879 CE LYS A 61 1.790 -17.652 23.364 1.00 0.00 C ATOM 880 NZ LYS A 61 1.529 -16.834 24.577 1.00 0.00 N ATOM 881 OXT LYS A 61 0.795 -20.388 17.764 1.00 0.00 O ATOM 0 H LYS A 61 1.743 -18.060 17.533 1.00 0.00 H new ATOM 0 HA LYS A 61 2.483 -18.983 20.173 1.00 0.00 H new ATOM 0 HB2 LYS A 61 0.028 -17.682 19.944 1.00 0.00 H new ATOM 0 HB3 LYS A 61 -0.393 -19.371 19.739 1.00 0.00 H new ATOM 0 HG2 LYS A 61 -0.471 -19.379 22.005 1.00 0.00 H new ATOM 0 HG3 LYS A 61 1.266 -19.574 21.887 1.00 0.00 H new ATOM 0 HD2 LYS A 61 0.834 -16.792 21.647 1.00 0.00 H new ATOM 0 HD3 LYS A 61 -0.277 -17.311 22.899 1.00 0.00 H new ATOM 0 HE2 LYS A 61 1.955 -18.690 23.654 1.00 0.00 H new ATOM 0 HE3 LYS A 61 2.705 -17.307 22.883 1.00 0.00 H new ATOM 0 HZ1 LYS A 61 2.337 -16.910 25.227 1.00 0.00 H new ATOM 0 HZ2 LYS A 61 1.397 -15.839 24.303 1.00 0.00 H new ATOM 0 HZ3 LYS A 61 0.670 -17.180 25.051 1.00 0.00 H new TER 895 LYS A 61 HETATM 896 ZN ZN A 62 -0.622 -3.135 7.719 1.00 0.00 ZN HETATM 897 ZN ZN A 63 3.309 7.188 -2.423 1.00 0.00 ZN