USER MOD reduce.3.24.130724 H: found=0, std=0, add=437, rem=0, adj=10 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 Set 1.1: A 23 CYS SG : rot -165:sc= -0.848 USER MOD Set 1.2: A 30 SER OG : rot -104:sc= 0.582 USER MOD Single : A 1 GLY N :NH3+ -115:sc= 0.098 (180deg=0) USER MOD Single : A 5 SER OG : rot 67:sc= 1.04 USER MOD Single : A 7 HIS : no HD1:sc= -1.86 K(o=-1.9,f=-2.6!) USER MOD Single : A 8 HIS : no HD1:sc= -6.48! C(o=-6.5!,f=-8.3!) USER MOD Single : A 9 MET CE :methyl 142:sc= -0.196 (180deg=-0.814) USER MOD Single : A 16 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 26 THR OG1 : rot 76:sc= 1.37 USER MOD Single : A 29 SER OG : rot 180:sc= 0 USER MOD Single : A 31 TYR OH : rot 15:sc= 0.946 USER MOD Single : A 34 HIS : no HD1:sc= -0.36 X(o=-0.36,f=-0.0033) USER MOD Single : A 37 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 45 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 54 THR OG1 : rot -31:sc= -0.346 USER MOD Single : A 55 CYS SG : rot 79:sc= -0.0199 USER MOD Single : A 59 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 61 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -17.614 -7.359 5.820 1.00 0.00 N ATOM 2 CA GLY A 1 -16.769 -6.260 6.345 1.00 0.00 C ATOM 3 C GLY A 1 -16.189 -5.412 5.231 1.00 0.00 C ATOM 4 O GLY A 1 -16.280 -5.784 4.060 1.00 0.00 O ATOM 0 H1 GLY A 1 -18.600 -7.212 6.118 1.00 0.00 H new ATOM 0 H2 GLY A 1 -17.564 -7.369 4.781 1.00 0.00 H new ATOM 0 H3 GLY A 1 -17.272 -8.268 6.192 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -17.362 -5.631 7.009 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -15.959 -6.678 6.942 1.00 0.00 H new ATOM 10 N PRO A 2 -15.619 -4.238 5.555 1.00 0.00 N ATOM 11 CA PRO A 2 -15.045 -3.329 4.563 1.00 0.00 C ATOM 12 C PRO A 2 -13.677 -3.802 4.079 1.00 0.00 C ATOM 13 O PRO A 2 -12.643 -3.282 4.505 1.00 0.00 O ATOM 14 CB PRO A 2 -14.908 -1.991 5.318 1.00 0.00 C ATOM 15 CG PRO A 2 -15.537 -2.206 6.657 1.00 0.00 C ATOM 16 CD PRO A 2 -15.513 -3.685 6.908 1.00 0.00 C ATOM 0 HA PRO A 2 -15.667 -3.262 3.670 1.00 0.00 H new ATOM 0 HB2 PRO A 2 -13.861 -1.706 5.420 1.00 0.00 H new ATOM 0 HB3 PRO A 2 -15.406 -1.186 4.778 1.00 0.00 H new ATOM 0 HG2 PRO A 2 -14.989 -1.672 7.433 1.00 0.00 H new ATOM 0 HG3 PRO A 2 -16.559 -1.827 6.671 1.00 0.00 H new ATOM 0 HD2 PRO A 2 -14.594 -3.998 7.403 1.00 0.00 H new ATOM 0 HD3 PRO A 2 -16.341 -4.002 7.542 1.00 0.00 H new ATOM 24 N LEU A 3 -13.679 -4.809 3.214 1.00 0.00 N ATOM 25 CA LEU A 3 -12.445 -5.369 2.686 1.00 0.00 C ATOM 26 C LEU A 3 -11.888 -4.485 1.579 1.00 0.00 C ATOM 27 O LEU A 3 -12.615 -4.067 0.675 1.00 0.00 O ATOM 28 CB LEU A 3 -12.684 -6.788 2.158 1.00 0.00 C ATOM 29 CG LEU A 3 -11.468 -7.455 1.512 1.00 0.00 C ATOM 30 CD1 LEU A 3 -10.989 -8.622 2.360 1.00 0.00 C ATOM 31 CD2 LEU A 3 -11.800 -7.916 0.102 1.00 0.00 C ATOM 0 H LEU A 3 -14.527 -5.255 2.863 1.00 0.00 H new ATOM 0 HA LEU A 3 -11.716 -5.415 3.495 1.00 0.00 H new ATOM 0 HB2 LEU A 3 -13.026 -7.413 2.983 1.00 0.00 H new ATOM 0 HB3 LEU A 3 -13.492 -6.755 1.427 1.00 0.00 H new ATOM 0 HG LEU A 3 -10.663 -6.723 1.451 1.00 0.00 H new ATOM 0 HD11 LEU A 3 -10.124 -9.085 1.886 1.00 0.00 H new ATOM 0 HD12 LEU A 3 -10.711 -8.262 3.351 1.00 0.00 H new ATOM 0 HD13 LEU A 3 -11.789 -9.357 2.452 1.00 0.00 H new ATOM 0 HD21 LEU A 3 -10.924 -8.388 -0.342 1.00 0.00 H new ATOM 0 HD22 LEU A 3 -12.620 -8.633 0.137 1.00 0.00 H new ATOM 0 HD23 LEU A 3 -12.095 -7.058 -0.502 1.00 0.00 H new ATOM 43 N GLY A 4 -10.611 -4.159 1.685 1.00 0.00 N ATOM 44 CA GLY A 4 -9.982 -3.297 0.711 1.00 0.00 C ATOM 45 C GLY A 4 -9.287 -2.133 1.374 1.00 0.00 C ATOM 46 O GLY A 4 -8.066 -2.001 1.288 1.00 0.00 O ATOM 0 H GLY A 4 -9.996 -4.479 2.433 1.00 0.00 H new ATOM 0 HA2 GLY A 4 -9.261 -3.870 0.128 1.00 0.00 H new ATOM 0 HA3 GLY A 4 -10.732 -2.925 0.013 1.00 0.00 H new ATOM 50 N SER A 5 -10.066 -1.340 2.105 1.00 0.00 N ATOM 51 CA SER A 5 -9.542 -0.216 2.867 1.00 0.00 C ATOM 52 C SER A 5 -8.804 0.775 1.966 1.00 0.00 C ATOM 53 O SER A 5 -7.586 0.917 2.043 1.00 0.00 O ATOM 54 CB SER A 5 -8.627 -0.719 3.986 1.00 0.00 C ATOM 55 OG SER A 5 -9.246 -1.773 4.712 1.00 0.00 O ATOM 0 H SER A 5 -11.076 -1.460 2.184 1.00 0.00 H new ATOM 0 HA SER A 5 -10.384 0.313 3.313 1.00 0.00 H new ATOM 0 HB2 SER A 5 -7.685 -1.068 3.562 1.00 0.00 H new ATOM 0 HB3 SER A 5 -8.387 0.102 4.662 1.00 0.00 H new ATOM 0 HG SER A 5 -9.339 -2.558 4.133 1.00 0.00 H new ATOM 61 N ASP A 6 -9.552 1.457 1.107 1.00 0.00 N ATOM 62 CA ASP A 6 -8.970 2.443 0.200 1.00 0.00 C ATOM 63 C ASP A 6 -9.031 3.838 0.819 1.00 0.00 C ATOM 64 O ASP A 6 -8.582 4.821 0.229 1.00 0.00 O ATOM 65 CB ASP A 6 -9.687 2.409 -1.158 1.00 0.00 C ATOM 66 CG ASP A 6 -10.802 3.432 -1.289 1.00 0.00 C ATOM 67 OD1 ASP A 6 -11.709 3.455 -0.430 1.00 0.00 O ATOM 68 OD2 ASP A 6 -10.795 4.201 -2.272 1.00 0.00 O ATOM 0 H ASP A 6 -10.562 1.347 1.018 1.00 0.00 H new ATOM 0 HA ASP A 6 -7.922 2.193 0.035 1.00 0.00 H new ATOM 0 HB2 ASP A 6 -8.956 2.579 -1.948 1.00 0.00 H new ATOM 0 HB3 ASP A 6 -10.100 1.413 -1.315 1.00 0.00 H new ATOM 73 N HIS A 7 -9.554 3.900 2.034 1.00 0.00 N ATOM 74 CA HIS A 7 -9.669 5.152 2.772 1.00 0.00 C ATOM 75 C HIS A 7 -8.385 5.448 3.553 1.00 0.00 C ATOM 76 O HIS A 7 -7.295 5.479 2.972 1.00 0.00 O ATOM 77 CB HIS A 7 -10.879 5.116 3.724 1.00 0.00 C ATOM 78 CG HIS A 7 -11.348 3.734 4.092 1.00 0.00 C ATOM 79 ND1 HIS A 7 -12.618 3.300 3.788 1.00 0.00 N ATOM 80 CD2 HIS A 7 -10.688 2.741 4.739 1.00 0.00 C ATOM 81 CE1 HIS A 7 -12.702 2.065 4.254 1.00 0.00 C ATOM 82 NE2 HIS A 7 -11.558 1.686 4.835 1.00 0.00 N ATOM 0 H HIS A 7 -9.910 3.087 2.537 1.00 0.00 H new ATOM 0 HA HIS A 7 -9.822 5.953 2.049 1.00 0.00 H new ATOM 0 HB2 HIS A 7 -10.622 5.653 4.637 1.00 0.00 H new ATOM 0 HB3 HIS A 7 -11.706 5.654 3.260 1.00 0.00 H new ATOM 0 HD2 HIS A 7 -9.673 2.775 5.107 1.00 0.00 H new ATOM 0 HE1 HIS A 7 -13.581 1.443 4.176 1.00 0.00 H new ATOM 0 HE2 HIS A 7 -11.369 0.782 5.268 1.00 0.00 H new ATOM 90 N HIS A 8 -8.527 5.653 4.868 1.00 0.00 N ATOM 91 CA HIS A 8 -7.402 5.950 5.759 1.00 0.00 C ATOM 92 C HIS A 8 -6.836 7.340 5.483 1.00 0.00 C ATOM 93 O HIS A 8 -7.391 8.343 5.927 1.00 0.00 O ATOM 94 CB HIS A 8 -6.296 4.892 5.642 1.00 0.00 C ATOM 95 CG HIS A 8 -6.744 3.496 5.943 1.00 0.00 C ATOM 96 ND1 HIS A 8 -7.666 3.225 6.925 1.00 0.00 N ATOM 97 CD2 HIS A 8 -6.351 2.336 5.375 1.00 0.00 C ATOM 98 CE1 HIS A 8 -7.812 1.910 6.928 1.00 0.00 C ATOM 99 NE2 HIS A 8 -7.034 1.331 6.005 1.00 0.00 N ATOM 0 H HIS A 8 -9.428 5.617 5.344 1.00 0.00 H new ATOM 0 HA HIS A 8 -7.784 5.928 6.780 1.00 0.00 H new ATOM 0 HB2 HIS A 8 -5.888 4.920 4.632 1.00 0.00 H new ATOM 0 HB3 HIS A 8 -5.485 5.155 6.321 1.00 0.00 H new ATOM 0 HD2 HIS A 8 -5.634 2.223 4.575 1.00 0.00 H new ATOM 0 HE1 HIS A 8 -8.474 1.372 7.590 1.00 0.00 H new ATOM 0 HE2 HIS A 8 -6.964 0.332 5.809 1.00 0.00 H new ATOM 107 N MET A 9 -5.730 7.394 4.760 1.00 0.00 N ATOM 108 CA MET A 9 -5.095 8.660 4.429 1.00 0.00 C ATOM 109 C MET A 9 -5.435 9.074 3.007 1.00 0.00 C ATOM 110 O MET A 9 -5.554 8.233 2.117 1.00 0.00 O ATOM 111 CB MET A 9 -3.579 8.561 4.594 1.00 0.00 C ATOM 112 CG MET A 9 -3.141 8.295 6.022 1.00 0.00 C ATOM 113 SD MET A 9 -1.395 7.878 6.137 1.00 0.00 S ATOM 114 CE MET A 9 -0.814 9.198 7.201 1.00 0.00 C ATOM 0 H MET A 9 -5.251 6.573 4.390 1.00 0.00 H new ATOM 0 HA MET A 9 -5.474 9.417 5.115 1.00 0.00 H new ATOM 0 HB2 MET A 9 -3.203 7.764 3.953 1.00 0.00 H new ATOM 0 HB3 MET A 9 -3.123 9.489 4.249 1.00 0.00 H new ATOM 0 HG2 MET A 9 -3.342 9.176 6.631 1.00 0.00 H new ATOM 0 HG3 MET A 9 -3.735 7.480 6.435 1.00 0.00 H new ATOM 0 HE1 MET A 9 -0.064 8.807 7.889 1.00 0.00 H new ATOM 0 HE2 MET A 9 -0.372 9.988 6.593 1.00 0.00 H new ATOM 0 HE3 MET A 9 -1.652 9.603 7.769 1.00 0.00 H new ATOM 124 N GLU A 10 -5.639 10.366 2.811 1.00 0.00 N ATOM 125 CA GLU A 10 -6.034 10.884 1.510 1.00 0.00 C ATOM 126 C GLU A 10 -4.832 11.389 0.717 1.00 0.00 C ATOM 127 O GLU A 10 -4.991 11.967 -0.357 1.00 0.00 O ATOM 128 CB GLU A 10 -7.058 12.013 1.671 1.00 0.00 C ATOM 129 CG GLU A 10 -7.972 11.844 2.871 1.00 0.00 C ATOM 130 CD GLU A 10 -9.050 10.803 2.651 1.00 0.00 C ATOM 131 OE1 GLU A 10 -9.187 10.303 1.514 1.00 0.00 O ATOM 132 OE2 GLU A 10 -9.779 10.491 3.616 1.00 0.00 O ATOM 0 H GLU A 10 -5.538 11.076 3.536 1.00 0.00 H new ATOM 0 HA GLU A 10 -6.486 10.062 0.956 1.00 0.00 H new ATOM 0 HB2 GLU A 10 -6.528 12.961 1.760 1.00 0.00 H new ATOM 0 HB3 GLU A 10 -7.666 12.071 0.768 1.00 0.00 H new ATOM 0 HG2 GLU A 10 -7.375 11.563 3.739 1.00 0.00 H new ATOM 0 HG3 GLU A 10 -8.440 12.801 3.102 1.00 0.00 H new ATOM 139 N PHE A 11 -3.628 11.162 1.228 1.00 0.00 N ATOM 140 CA PHE A 11 -2.428 11.588 0.520 1.00 0.00 C ATOM 141 C PHE A 11 -1.501 10.410 0.295 1.00 0.00 C ATOM 142 O PHE A 11 -1.397 9.877 -0.807 1.00 0.00 O ATOM 143 CB PHE A 11 -1.694 12.711 1.277 1.00 0.00 C ATOM 144 CG PHE A 11 -1.901 12.739 2.772 1.00 0.00 C ATOM 145 CD1 PHE A 11 -3.059 13.267 3.319 1.00 0.00 C ATOM 146 CD2 PHE A 11 -0.919 12.263 3.629 1.00 0.00 C ATOM 147 CE1 PHE A 11 -3.238 13.307 4.688 1.00 0.00 C ATOM 148 CE2 PHE A 11 -1.093 12.304 4.997 1.00 0.00 C ATOM 149 CZ PHE A 11 -2.253 12.829 5.526 1.00 0.00 C ATOM 0 H PHE A 11 -3.458 10.692 2.117 1.00 0.00 H new ATOM 0 HA PHE A 11 -2.736 11.985 -0.447 1.00 0.00 H new ATOM 0 HB2 PHE A 11 -0.626 12.619 1.079 1.00 0.00 H new ATOM 0 HB3 PHE A 11 -2.013 13.669 0.867 1.00 0.00 H new ATOM 0 HD1 PHE A 11 -3.830 13.652 2.668 1.00 0.00 H new ATOM 0 HD2 PHE A 11 -0.007 11.855 3.220 1.00 0.00 H new ATOM 0 HE1 PHE A 11 -4.149 13.713 5.102 1.00 0.00 H new ATOM 0 HE2 PHE A 11 -0.322 11.926 5.652 1.00 0.00 H new ATOM 0 HZ PHE A 11 -2.390 12.866 6.597 1.00 0.00 H new ATOM 159 N CYS A 12 -0.873 10.023 1.377 1.00 0.00 N ATOM 160 CA CYS A 12 0.043 8.894 1.466 1.00 0.00 C ATOM 161 C CYS A 12 0.915 9.098 2.692 1.00 0.00 C ATOM 162 O CYS A 12 1.291 10.224 2.998 1.00 0.00 O ATOM 163 CB CYS A 12 0.938 8.739 0.237 1.00 0.00 C ATOM 164 SG CYS A 12 2.215 7.485 0.471 1.00 0.00 S ATOM 0 H CYS A 12 -0.987 10.505 2.268 1.00 0.00 H new ATOM 0 HA CYS A 12 -0.555 7.985 1.531 1.00 0.00 H new ATOM 0 HB2 CYS A 12 0.325 8.474 -0.624 1.00 0.00 H new ATOM 0 HB3 CYS A 12 1.409 9.696 0.011 1.00 0.00 H new ATOM 170 N ARG A 13 1.157 8.039 3.437 1.00 0.00 N ATOM 171 CA ARG A 13 1.891 8.148 4.686 1.00 0.00 C ATOM 172 C ARG A 13 3.319 8.652 4.456 1.00 0.00 C ATOM 173 O ARG A 13 3.781 9.562 5.139 1.00 0.00 O ATOM 174 CB ARG A 13 1.929 6.794 5.396 1.00 0.00 C ATOM 175 CG ARG A 13 1.967 6.900 6.911 1.00 0.00 C ATOM 176 CD ARG A 13 3.168 6.171 7.496 1.00 0.00 C ATOM 177 NE ARG A 13 2.971 4.718 7.531 1.00 0.00 N ATOM 178 CZ ARG A 13 3.470 3.920 8.477 1.00 0.00 C ATOM 179 NH1 ARG A 13 4.133 4.436 9.504 1.00 0.00 N ATOM 180 NH2 ARG A 13 3.278 2.609 8.411 1.00 0.00 N ATOM 0 H ARG A 13 0.857 7.093 3.202 1.00 0.00 H new ATOM 0 HA ARG A 13 1.372 8.873 5.313 1.00 0.00 H new ATOM 0 HB2 ARG A 13 1.053 6.215 5.103 1.00 0.00 H new ATOM 0 HB3 ARG A 13 2.805 6.240 5.057 1.00 0.00 H new ATOM 0 HG2 ARG A 13 2.002 7.950 7.202 1.00 0.00 H new ATOM 0 HG3 ARG A 13 1.050 6.484 7.328 1.00 0.00 H new ATOM 0 HD2 ARG A 13 4.054 6.402 6.905 1.00 0.00 H new ATOM 0 HD3 ARG A 13 3.355 6.535 8.506 1.00 0.00 H new ATOM 0 HE ARG A 13 2.419 4.291 6.787 1.00 0.00 H new ATOM 0 HH11 ARG A 13 4.263 5.445 9.572 1.00 0.00 H new ATOM 0 HH12 ARG A 13 4.513 3.823 10.225 1.00 0.00 H new ATOM 0 HH21 ARG A 13 2.748 2.210 7.636 1.00 0.00 H new ATOM 0 HH22 ARG A 13 3.660 2.001 9.135 1.00 0.00 H new ATOM 194 N VAL A 14 4.037 7.991 3.555 1.00 0.00 N ATOM 195 CA VAL A 14 5.456 8.282 3.338 1.00 0.00 C ATOM 196 C VAL A 14 5.671 9.460 2.385 1.00 0.00 C ATOM 197 O VAL A 14 6.530 10.310 2.623 1.00 0.00 O ATOM 198 CB VAL A 14 6.203 7.046 2.792 1.00 0.00 C ATOM 199 CG1 VAL A 14 7.702 7.180 3.020 1.00 0.00 C ATOM 200 CG2 VAL A 14 5.676 5.773 3.440 1.00 0.00 C ATOM 0 H VAL A 14 3.664 7.250 2.962 1.00 0.00 H new ATOM 0 HA VAL A 14 5.862 8.552 4.313 1.00 0.00 H new ATOM 0 HB VAL A 14 6.024 6.985 1.718 1.00 0.00 H new ATOM 0 HG11 VAL A 14 8.210 6.299 2.628 1.00 0.00 H new ATOM 0 HG12 VAL A 14 8.070 8.069 2.507 1.00 0.00 H new ATOM 0 HG13 VAL A 14 7.901 7.269 4.088 1.00 0.00 H new ATOM 0 HG21 VAL A 14 6.214 4.913 3.043 1.00 0.00 H new ATOM 0 HG22 VAL A 14 5.823 5.826 4.519 1.00 0.00 H new ATOM 0 HG23 VAL A 14 4.613 5.667 3.223 1.00 0.00 H new ATOM 210 N CYS A 15 4.887 9.519 1.314 1.00 0.00 N ATOM 211 CA CYS A 15 5.036 10.585 0.325 1.00 0.00 C ATOM 212 C CYS A 15 4.407 11.878 0.823 1.00 0.00 C ATOM 213 O CYS A 15 4.695 12.954 0.298 1.00 0.00 O ATOM 214 CB CYS A 15 4.365 10.199 -0.995 1.00 0.00 C ATOM 215 SG CYS A 15 4.985 8.674 -1.770 1.00 0.00 S ATOM 0 H CYS A 15 4.147 8.848 1.108 1.00 0.00 H new ATOM 0 HA CYS A 15 6.104 10.733 0.167 1.00 0.00 H new ATOM 0 HB2 CYS A 15 3.295 10.088 -0.820 1.00 0.00 H new ATOM 0 HB3 CYS A 15 4.489 11.021 -1.700 1.00 0.00 H new ATOM 220 N LYS A 16 3.439 11.731 1.727 1.00 0.00 N ATOM 221 CA LYS A 16 2.633 12.845 2.213 1.00 0.00 C ATOM 222 C LYS A 16 1.697 13.342 1.117 1.00 0.00 C ATOM 223 O LYS A 16 0.939 14.290 1.322 1.00 0.00 O ATOM 224 CB LYS A 16 3.509 13.980 2.743 1.00 0.00 C ATOM 225 CG LYS A 16 3.544 14.049 4.258 1.00 0.00 C ATOM 226 CD LYS A 16 4.901 13.651 4.805 1.00 0.00 C ATOM 227 CE LYS A 16 5.032 13.998 6.277 1.00 0.00 C ATOM 228 NZ LYS A 16 5.892 13.026 7.000 1.00 0.00 N ATOM 0 H LYS A 16 3.193 10.833 2.143 1.00 0.00 H new ATOM 0 HA LYS A 16 2.029 12.485 3.046 1.00 0.00 H new ATOM 0 HB2 LYS A 16 4.524 13.852 2.368 1.00 0.00 H new ATOM 0 HB3 LYS A 16 3.141 14.928 2.351 1.00 0.00 H new ATOM 0 HG2 LYS A 16 3.303 15.062 4.582 1.00 0.00 H new ATOM 0 HG3 LYS A 16 2.778 13.392 4.670 1.00 0.00 H new ATOM 0 HD2 LYS A 16 5.050 12.580 4.668 1.00 0.00 H new ATOM 0 HD3 LYS A 16 5.684 14.156 4.240 1.00 0.00 H new ATOM 0 HE2 LYS A 16 5.451 14.999 6.378 1.00 0.00 H new ATOM 0 HE3 LYS A 16 4.043 14.019 6.735 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 5.956 13.298 8.002 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 5.479 12.074 6.925 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 6.843 13.025 6.580 1.00 0.00 H new ATOM 242 N ASP A 17 1.679 12.613 -0.002 1.00 0.00 N ATOM 243 CA ASP A 17 0.768 12.895 -1.105 1.00 0.00 C ATOM 244 C ASP A 17 0.853 11.811 -2.169 1.00 0.00 C ATOM 245 O ASP A 17 1.568 10.823 -2.006 1.00 0.00 O ATOM 246 CB ASP A 17 1.053 14.269 -1.726 1.00 0.00 C ATOM 247 CG ASP A 17 -0.212 14.986 -2.163 1.00 0.00 C ATOM 248 OD1 ASP A 17 -0.972 14.421 -2.976 1.00 0.00 O ATOM 249 OD2 ASP A 17 -0.455 16.119 -1.696 1.00 0.00 O ATOM 0 H ASP A 17 2.294 11.815 -0.165 1.00 0.00 H new ATOM 0 HA ASP A 17 -0.244 12.907 -0.699 1.00 0.00 H new ATOM 0 HB2 ASP A 17 1.585 14.887 -1.003 1.00 0.00 H new ATOM 0 HB3 ASP A 17 1.712 14.146 -2.586 1.00 0.00 H new ATOM 254 N GLY A 18 0.059 11.967 -3.216 1.00 0.00 N ATOM 255 CA GLY A 18 -0.008 10.973 -4.264 1.00 0.00 C ATOM 256 C GLY A 18 -1.440 10.639 -4.632 1.00 0.00 C ATOM 257 O GLY A 18 -2.375 11.092 -3.971 1.00 0.00 O ATOM 0 H GLY A 18 -0.547 12.775 -3.359 1.00 0.00 H new ATOM 0 HA2 GLY A 18 0.518 11.339 -5.146 1.00 0.00 H new ATOM 0 HA3 GLY A 18 0.505 10.067 -3.939 1.00 0.00 H new ATOM 261 N GLY A 19 -1.614 9.886 -5.709 1.00 0.00 N ATOM 262 CA GLY A 19 -2.945 9.545 -6.166 1.00 0.00 C ATOM 263 C GLY A 19 -3.182 8.050 -6.228 1.00 0.00 C ATOM 264 O GLY A 19 -4.276 7.579 -5.919 1.00 0.00 O ATOM 0 H GLY A 19 -0.856 9.505 -6.275 1.00 0.00 H new ATOM 0 HA2 GLY A 19 -3.679 9.997 -5.499 1.00 0.00 H new ATOM 0 HA3 GLY A 19 -3.105 9.975 -7.155 1.00 0.00 H new ATOM 268 N GLU A 20 -2.160 7.304 -6.643 1.00 0.00 N ATOM 269 CA GLU A 20 -2.249 5.847 -6.753 1.00 0.00 C ATOM 270 C GLU A 20 -2.183 5.198 -5.373 1.00 0.00 C ATOM 271 O GLU A 20 -1.207 4.531 -5.034 1.00 0.00 O ATOM 272 CB GLU A 20 -1.098 5.330 -7.616 1.00 0.00 C ATOM 273 CG GLU A 20 -1.530 4.379 -8.721 1.00 0.00 C ATOM 274 CD GLU A 20 -2.414 5.031 -9.767 1.00 0.00 C ATOM 275 OE1 GLU A 20 -2.466 6.277 -9.830 1.00 0.00 O ATOM 276 OE2 GLU A 20 -3.062 4.294 -10.541 1.00 0.00 O ATOM 0 H GLU A 20 -1.253 7.687 -6.911 1.00 0.00 H new ATOM 0 HA GLU A 20 -3.202 5.589 -7.214 1.00 0.00 H new ATOM 0 HB2 GLU A 20 -0.583 6.180 -8.064 1.00 0.00 H new ATOM 0 HB3 GLU A 20 -0.377 4.822 -6.975 1.00 0.00 H new ATOM 0 HG2 GLU A 20 -0.643 3.973 -9.208 1.00 0.00 H new ATOM 0 HG3 GLU A 20 -2.064 3.538 -8.278 1.00 0.00 H new ATOM 283 N LEU A 21 -3.143 5.523 -4.531 1.00 0.00 N ATOM 284 CA LEU A 21 -3.052 5.167 -3.129 1.00 0.00 C ATOM 285 C LEU A 21 -3.378 3.710 -2.867 1.00 0.00 C ATOM 286 O LEU A 21 -4.395 3.174 -3.315 1.00 0.00 O ATOM 287 CB LEU A 21 -3.936 6.080 -2.291 1.00 0.00 C ATOM 288 CG LEU A 21 -3.215 7.324 -1.783 1.00 0.00 C ATOM 289 CD1 LEU A 21 -4.188 8.304 -1.160 1.00 0.00 C ATOM 290 CD2 LEU A 21 -2.137 6.934 -0.787 1.00 0.00 C ATOM 0 H LEU A 21 -3.990 6.029 -4.790 1.00 0.00 H new ATOM 0 HA LEU A 21 -2.012 5.307 -2.834 1.00 0.00 H new ATOM 0 HB2 LEU A 21 -4.797 6.386 -2.886 1.00 0.00 H new ATOM 0 HB3 LEU A 21 -4.320 5.519 -1.439 1.00 0.00 H new ATOM 0 HG LEU A 21 -2.745 7.818 -2.634 1.00 0.00 H new ATOM 0 HD11 LEU A 21 -3.645 9.181 -0.807 1.00 0.00 H new ATOM 0 HD12 LEU A 21 -4.924 8.608 -1.904 1.00 0.00 H new ATOM 0 HD13 LEU A 21 -4.695 7.829 -0.320 1.00 0.00 H new ATOM 0 HD21 LEU A 21 -1.629 7.830 -0.431 1.00 0.00 H new ATOM 0 HD22 LEU A 21 -2.592 6.415 0.057 1.00 0.00 H new ATOM 0 HD23 LEU A 21 -1.415 6.276 -1.271 1.00 0.00 H new ATOM 302 N LEU A 22 -2.458 3.080 -2.158 1.00 0.00 N ATOM 303 CA LEU A 22 -2.551 1.681 -1.790 1.00 0.00 C ATOM 304 C LEU A 22 -2.421 1.549 -0.275 1.00 0.00 C ATOM 305 O LEU A 22 -1.332 1.716 0.276 1.00 0.00 O ATOM 306 CB LEU A 22 -1.435 0.897 -2.487 1.00 0.00 C ATOM 307 CG LEU A 22 -1.662 -0.607 -2.624 1.00 0.00 C ATOM 308 CD1 LEU A 22 -2.581 -0.901 -3.796 1.00 0.00 C ATOM 309 CD2 LEU A 22 -0.332 -1.319 -2.804 1.00 0.00 C ATOM 0 H LEU A 22 -1.611 3.535 -1.817 1.00 0.00 H new ATOM 0 HA LEU A 22 -3.515 1.278 -2.101 1.00 0.00 H new ATOM 0 HB2 LEU A 22 -1.291 1.315 -3.483 1.00 0.00 H new ATOM 0 HB3 LEU A 22 -0.507 1.056 -1.937 1.00 0.00 H new ATOM 0 HG LEU A 22 -2.138 -0.973 -1.714 1.00 0.00 H new ATOM 0 HD11 LEU A 22 -2.732 -1.977 -3.879 1.00 0.00 H new ATOM 0 HD12 LEU A 22 -3.542 -0.411 -3.637 1.00 0.00 H new ATOM 0 HD13 LEU A 22 -2.130 -0.526 -4.715 1.00 0.00 H new ATOM 0 HD21 LEU A 22 -0.503 -2.391 -2.901 1.00 0.00 H new ATOM 0 HD22 LEU A 22 0.161 -0.948 -3.703 1.00 0.00 H new ATOM 0 HD23 LEU A 22 0.302 -1.130 -1.938 1.00 0.00 H new ATOM 321 N CYS A 23 -3.548 1.422 0.402 1.00 0.00 N ATOM 322 CA CYS A 23 -3.567 1.418 1.859 1.00 0.00 C ATOM 323 C CYS A 23 -3.641 -0.002 2.410 1.00 0.00 C ATOM 324 O CYS A 23 -4.168 -0.904 1.751 1.00 0.00 O ATOM 325 CB CYS A 23 -4.759 2.234 2.350 1.00 0.00 C ATOM 326 SG CYS A 23 -5.532 3.246 1.063 1.00 0.00 S ATOM 0 H CYS A 23 -4.465 1.320 -0.032 1.00 0.00 H new ATOM 0 HA CYS A 23 -2.640 1.865 2.219 1.00 0.00 H new ATOM 0 HB2 CYS A 23 -5.506 1.556 2.764 1.00 0.00 H new ATOM 0 HB3 CYS A 23 -4.433 2.883 3.163 1.00 0.00 H new ATOM 0 HG CYS A 23 -6.310 4.129 1.614 1.00 0.00 H new ATOM 332 N CYS A 24 -3.157 -0.185 3.634 1.00 0.00 N ATOM 333 CA CYS A 24 -3.219 -1.480 4.290 1.00 0.00 C ATOM 334 C CYS A 24 -4.662 -1.816 4.656 1.00 0.00 C ATOM 335 O CYS A 24 -5.439 -0.941 5.050 1.00 0.00 O ATOM 336 CB CYS A 24 -2.336 -1.493 5.548 1.00 0.00 C ATOM 337 SG CYS A 24 -2.333 -3.083 6.453 1.00 0.00 S ATOM 0 H CYS A 24 -2.718 0.549 4.189 1.00 0.00 H new ATOM 0 HA CYS A 24 -2.845 -2.235 3.599 1.00 0.00 H new ATOM 0 HB2 CYS A 24 -1.313 -1.250 5.261 1.00 0.00 H new ATOM 0 HB3 CYS A 24 -2.674 -0.706 6.222 1.00 0.00 H new ATOM 342 N ASP A 25 -5.000 -3.093 4.566 1.00 0.00 N ATOM 343 CA ASP A 25 -6.330 -3.561 4.939 1.00 0.00 C ATOM 344 C ASP A 25 -6.420 -3.725 6.452 1.00 0.00 C ATOM 345 O ASP A 25 -7.476 -4.053 6.997 1.00 0.00 O ATOM 346 CB ASP A 25 -6.650 -4.890 4.247 1.00 0.00 C ATOM 347 CG ASP A 25 -8.138 -5.201 4.240 1.00 0.00 C ATOM 348 OD1 ASP A 25 -8.943 -4.291 3.941 1.00 0.00 O ATOM 349 OD2 ASP A 25 -8.511 -6.355 4.538 1.00 0.00 O ATOM 0 H ASP A 25 -4.372 -3.827 4.238 1.00 0.00 H new ATOM 0 HA ASP A 25 -7.060 -2.819 4.616 1.00 0.00 H new ATOM 0 HB2 ASP A 25 -6.284 -4.859 3.221 1.00 0.00 H new ATOM 0 HB3 ASP A 25 -6.116 -5.696 4.751 1.00 0.00 H new ATOM 354 N THR A 26 -5.300 -3.512 7.123 1.00 0.00 N ATOM 355 CA THR A 26 -5.239 -3.655 8.567 1.00 0.00 C ATOM 356 C THR A 26 -4.859 -2.338 9.243 1.00 0.00 C ATOM 357 O THR A 26 -5.355 -2.019 10.326 1.00 0.00 O ATOM 358 CB THR A 26 -4.225 -4.743 8.968 1.00 0.00 C ATOM 359 OG1 THR A 26 -3.803 -5.470 7.803 1.00 0.00 O ATOM 360 CG2 THR A 26 -4.829 -5.705 9.979 1.00 0.00 C ATOM 0 H THR A 26 -4.419 -3.239 6.689 1.00 0.00 H new ATOM 0 HA THR A 26 -6.234 -3.947 8.903 1.00 0.00 H new ATOM 0 HB THR A 26 -3.365 -4.255 9.427 1.00 0.00 H new ATOM 0 HG1 THR A 26 -3.168 -4.927 7.291 1.00 0.00 H new ATOM 0 HG21 THR A 26 -4.092 -6.463 10.245 1.00 0.00 H new ATOM 0 HG22 THR A 26 -5.124 -5.156 10.873 1.00 0.00 H new ATOM 0 HG23 THR A 26 -5.705 -6.187 9.544 1.00 0.00 H new ATOM 368 N CYS A 27 -3.935 -1.607 8.637 1.00 0.00 N ATOM 369 CA CYS A 27 -3.461 -0.358 9.208 1.00 0.00 C ATOM 370 C CYS A 27 -4.094 0.851 8.531 1.00 0.00 C ATOM 371 O CYS A 27 -4.209 0.898 7.309 1.00 0.00 O ATOM 372 CB CYS A 27 -1.942 -0.286 9.095 1.00 0.00 C ATOM 373 SG CYS A 27 -1.091 -1.756 9.743 1.00 0.00 S ATOM 0 H CYS A 27 -3.499 -1.859 7.750 1.00 0.00 H new ATOM 0 HA CYS A 27 -3.754 -0.336 10.258 1.00 0.00 H new ATOM 0 HB2 CYS A 27 -1.670 -0.152 8.048 1.00 0.00 H new ATOM 0 HB3 CYS A 27 -1.588 0.594 9.632 1.00 0.00 H new ATOM 378 N PRO A 28 -4.441 1.881 9.319 1.00 0.00 N ATOM 379 CA PRO A 28 -4.990 3.132 8.796 1.00 0.00 C ATOM 380 C PRO A 28 -3.915 4.014 8.158 1.00 0.00 C ATOM 381 O PRO A 28 -3.766 5.192 8.498 1.00 0.00 O ATOM 382 CB PRO A 28 -5.573 3.801 10.037 1.00 0.00 C ATOM 383 CG PRO A 28 -4.748 3.296 11.170 1.00 0.00 C ATOM 384 CD PRO A 28 -4.297 1.911 10.788 1.00 0.00 C ATOM 0 HA PRO A 28 -5.720 2.964 8.005 1.00 0.00 H new ATOM 0 HB2 PRO A 28 -5.519 4.887 9.962 1.00 0.00 H new ATOM 0 HB3 PRO A 28 -6.624 3.543 10.168 1.00 0.00 H new ATOM 0 HG2 PRO A 28 -3.892 3.947 11.347 1.00 0.00 H new ATOM 0 HG3 PRO A 28 -5.328 3.274 12.093 1.00 0.00 H new ATOM 0 HD2 PRO A 28 -3.266 1.729 11.092 1.00 0.00 H new ATOM 0 HD3 PRO A 28 -4.910 1.146 11.265 1.00 0.00 H new ATOM 392 N SER A 29 -3.160 3.435 7.242 1.00 0.00 N ATOM 393 CA SER A 29 -2.101 4.145 6.552 1.00 0.00 C ATOM 394 C SER A 29 -2.103 3.789 5.072 1.00 0.00 C ATOM 395 O SER A 29 -2.154 2.615 4.705 1.00 0.00 O ATOM 396 CB SER A 29 -0.746 3.805 7.177 1.00 0.00 C ATOM 397 OG SER A 29 -0.619 4.373 8.472 1.00 0.00 O ATOM 0 H SER A 29 -3.264 2.461 6.957 1.00 0.00 H new ATOM 0 HA SER A 29 -2.275 5.216 6.652 1.00 0.00 H new ATOM 0 HB2 SER A 29 -0.633 2.723 7.239 1.00 0.00 H new ATOM 0 HB3 SER A 29 0.055 4.173 6.536 1.00 0.00 H new ATOM 0 HG SER A 29 0.255 4.138 8.848 1.00 0.00 H new ATOM 403 N SER A 30 -2.107 4.807 4.227 1.00 0.00 N ATOM 404 CA SER A 30 -2.146 4.607 2.789 1.00 0.00 C ATOM 405 C SER A 30 -0.786 4.906 2.171 1.00 0.00 C ATOM 406 O SER A 30 -0.125 5.876 2.543 1.00 0.00 O ATOM 407 CB SER A 30 -3.221 5.501 2.170 1.00 0.00 C ATOM 408 OG SER A 30 -4.300 5.693 3.070 1.00 0.00 O ATOM 0 H SER A 30 -2.084 5.785 4.515 1.00 0.00 H new ATOM 0 HA SER A 30 -2.392 3.565 2.585 1.00 0.00 H new ATOM 0 HB2 SER A 30 -2.788 6.465 1.904 1.00 0.00 H new ATOM 0 HB3 SER A 30 -3.587 5.050 1.248 1.00 0.00 H new ATOM 0 HG SER A 30 -5.061 5.143 2.790 1.00 0.00 H new ATOM 414 N TYR A 31 -0.348 4.043 1.269 1.00 0.00 N ATOM 415 CA TYR A 31 0.945 4.199 0.619 1.00 0.00 C ATOM 416 C TYR A 31 0.779 4.177 -0.897 1.00 0.00 C ATOM 417 O TYR A 31 -0.307 4.399 -1.416 1.00 0.00 O ATOM 418 CB TYR A 31 1.906 3.073 1.032 1.00 0.00 C ATOM 419 CG TYR A 31 1.837 2.672 2.490 1.00 0.00 C ATOM 420 CD1 TYR A 31 0.873 1.777 2.940 1.00 0.00 C ATOM 421 CD2 TYR A 31 2.749 3.170 3.412 1.00 0.00 C ATOM 422 CE1 TYR A 31 0.819 1.391 4.263 1.00 0.00 C ATOM 423 CE2 TYR A 31 2.699 2.791 4.740 1.00 0.00 C ATOM 424 CZ TYR A 31 1.732 1.899 5.159 1.00 0.00 C ATOM 425 OH TYR A 31 1.685 1.508 6.480 1.00 0.00 O ATOM 0 H TYR A 31 -0.872 3.221 0.968 1.00 0.00 H new ATOM 0 HA TYR A 31 1.362 5.157 0.931 1.00 0.00 H new ATOM 0 HB2 TYR A 31 1.697 2.196 0.420 1.00 0.00 H new ATOM 0 HB3 TYR A 31 2.925 3.385 0.805 1.00 0.00 H new ATOM 0 HD1 TYR A 31 0.153 1.377 2.241 1.00 0.00 H new ATOM 0 HD2 TYR A 31 3.509 3.864 3.086 1.00 0.00 H new ATOM 0 HE1 TYR A 31 0.064 0.693 4.594 1.00 0.00 H new ATOM 0 HE2 TYR A 31 3.412 3.190 5.446 1.00 0.00 H new ATOM 0 HH TYR A 31 1.122 0.710 6.565 1.00 0.00 H new ATOM 435 N HIS A 32 1.848 3.818 -1.582 1.00 0.00 N ATOM 436 CA HIS A 32 1.832 3.593 -3.021 1.00 0.00 C ATOM 437 C HIS A 32 2.456 2.229 -3.270 1.00 0.00 C ATOM 438 O HIS A 32 2.172 1.281 -2.537 1.00 0.00 O ATOM 439 CB HIS A 32 2.618 4.680 -3.773 1.00 0.00 C ATOM 440 CG HIS A 32 1.894 5.981 -3.911 1.00 0.00 C ATOM 441 ND1 HIS A 32 2.087 7.026 -3.039 1.00 0.00 N ATOM 442 CD2 HIS A 32 0.972 6.342 -4.826 1.00 0.00 C ATOM 443 CE1 HIS A 32 1.278 7.986 -3.438 1.00 0.00 C ATOM 444 NE2 HIS A 32 0.580 7.620 -4.524 1.00 0.00 N ATOM 0 H HIS A 32 2.762 3.672 -1.154 1.00 0.00 H new ATOM 0 HA HIS A 32 0.807 3.632 -3.389 1.00 0.00 H new ATOM 0 HB2 HIS A 32 3.560 4.856 -3.253 1.00 0.00 H new ATOM 0 HB3 HIS A 32 2.867 4.309 -4.767 1.00 0.00 H new ATOM 0 HD2 HIS A 32 0.610 5.737 -5.644 1.00 0.00 H new ATOM 0 HE1 HIS A 32 1.188 8.946 -2.952 1.00 0.00 H new ATOM 0 HE2 HIS A 32 -0.107 8.182 -5.026 1.00 0.00 H new ATOM 452 N ILE A 33 3.417 2.155 -4.179 1.00 0.00 N ATOM 453 CA ILE A 33 4.165 0.920 -4.371 1.00 0.00 C ATOM 454 C ILE A 33 5.671 1.165 -4.276 1.00 0.00 C ATOM 455 O ILE A 33 6.466 0.255 -4.505 1.00 0.00 O ATOM 456 CB ILE A 33 3.832 0.237 -5.720 1.00 0.00 C ATOM 457 CG1 ILE A 33 4.136 1.167 -6.898 1.00 0.00 C ATOM 458 CG2 ILE A 33 2.374 -0.197 -5.746 1.00 0.00 C ATOM 459 CD1 ILE A 33 4.095 0.475 -8.247 1.00 0.00 C ATOM 0 H ILE A 33 3.695 2.924 -4.788 1.00 0.00 H new ATOM 0 HA ILE A 33 3.861 0.248 -3.568 1.00 0.00 H new ATOM 0 HB ILE A 33 4.463 -0.647 -5.818 1.00 0.00 H new ATOM 0 HG12 ILE A 33 3.417 1.986 -6.898 1.00 0.00 H new ATOM 0 HG13 ILE A 33 5.122 1.609 -6.756 1.00 0.00 H new ATOM 0 HG21 ILE A 33 2.154 -0.676 -6.700 1.00 0.00 H new ATOM 0 HG22 ILE A 33 2.190 -0.902 -4.935 1.00 0.00 H new ATOM 0 HG23 ILE A 33 1.732 0.675 -5.621 1.00 0.00 H new ATOM 0 HD11 ILE A 33 4.320 1.196 -9.033 1.00 0.00 H new ATOM 0 HD12 ILE A 33 4.834 -0.326 -8.267 1.00 0.00 H new ATOM 0 HD13 ILE A 33 3.102 0.057 -8.412 1.00 0.00 H new ATOM 470 N HIS A 34 6.065 2.388 -3.917 1.00 0.00 N ATOM 471 CA HIS A 34 7.486 2.724 -3.816 1.00 0.00 C ATOM 472 C HIS A 34 7.800 3.568 -2.576 1.00 0.00 C ATOM 473 O HIS A 34 8.921 4.056 -2.412 1.00 0.00 O ATOM 474 CB HIS A 34 7.965 3.442 -5.089 1.00 0.00 C ATOM 475 CG HIS A 34 7.393 4.819 -5.309 1.00 0.00 C ATOM 476 ND1 HIS A 34 7.953 5.675 -6.229 1.00 0.00 N ATOM 477 CD2 HIS A 34 6.327 5.432 -4.732 1.00 0.00 C ATOM 478 CE1 HIS A 34 7.221 6.776 -6.194 1.00 0.00 C ATOM 479 NE2 HIS A 34 6.225 6.676 -5.303 1.00 0.00 N ATOM 0 H HIS A 34 5.429 3.154 -3.694 1.00 0.00 H new ATOM 0 HA HIS A 34 8.028 1.784 -3.712 1.00 0.00 H new ATOM 0 HB2 HIS A 34 9.052 3.520 -5.055 1.00 0.00 H new ATOM 0 HB3 HIS A 34 7.717 2.822 -5.951 1.00 0.00 H new ATOM 0 HD2 HIS A 34 5.683 5.019 -3.970 1.00 0.00 H new ATOM 0 HE1 HIS A 34 7.403 7.647 -6.807 1.00 0.00 H new ATOM 0 HE2 HIS A 34 5.526 7.387 -5.090 1.00 0.00 H new ATOM 487 N CYS A 35 6.805 3.764 -1.720 1.00 0.00 N ATOM 488 CA CYS A 35 6.983 4.559 -0.510 1.00 0.00 C ATOM 489 C CYS A 35 7.664 3.705 0.551 1.00 0.00 C ATOM 490 O CYS A 35 8.369 4.199 1.433 1.00 0.00 O ATOM 491 CB CYS A 35 5.611 4.993 -0.020 1.00 0.00 C ATOM 492 SG CYS A 35 4.391 5.002 -1.356 1.00 0.00 S ATOM 0 H CYS A 35 5.866 3.384 -1.841 1.00 0.00 H new ATOM 0 HA CYS A 35 7.599 5.435 -0.712 1.00 0.00 H new ATOM 0 HB2 CYS A 35 5.278 4.321 0.771 1.00 0.00 H new ATOM 0 HB3 CYS A 35 5.679 5.990 0.416 1.00 0.00 H new ATOM 497 N LEU A 36 7.438 2.407 0.432 1.00 0.00 N ATOM 498 CA LEU A 36 8.000 1.421 1.339 1.00 0.00 C ATOM 499 C LEU A 36 9.434 1.089 0.932 1.00 0.00 C ATOM 500 O LEU A 36 9.976 1.689 0.000 1.00 0.00 O ATOM 501 CB LEU A 36 7.135 0.154 1.327 1.00 0.00 C ATOM 502 CG LEU A 36 6.148 0.033 0.156 1.00 0.00 C ATOM 503 CD1 LEU A 36 5.944 -1.423 -0.225 1.00 0.00 C ATOM 504 CD2 LEU A 36 4.809 0.671 0.496 1.00 0.00 C ATOM 0 H LEU A 36 6.855 2.005 -0.302 1.00 0.00 H new ATOM 0 HA LEU A 36 8.013 1.831 2.349 1.00 0.00 H new ATOM 0 HB2 LEU A 36 7.794 -0.714 1.314 1.00 0.00 H new ATOM 0 HB3 LEU A 36 6.571 0.112 2.259 1.00 0.00 H new ATOM 0 HG LEU A 36 6.577 0.565 -0.693 1.00 0.00 H new ATOM 0 HD11 LEU A 36 5.242 -1.487 -1.056 1.00 0.00 H new ATOM 0 HD12 LEU A 36 6.898 -1.858 -0.522 1.00 0.00 H new ATOM 0 HD13 LEU A 36 5.546 -1.970 0.629 1.00 0.00 H new ATOM 0 HD21 LEU A 36 4.132 0.569 -0.352 1.00 0.00 H new ATOM 0 HD22 LEU A 36 4.379 0.173 1.365 1.00 0.00 H new ATOM 0 HD23 LEU A 36 4.956 1.728 0.719 1.00 0.00 H new ATOM 516 N ASN A 37 10.040 0.124 1.607 1.00 0.00 N ATOM 517 CA ASN A 37 11.405 -0.275 1.288 1.00 0.00 C ATOM 518 C ASN A 37 11.436 -1.182 0.054 1.00 0.00 C ATOM 519 O ASN A 37 12.026 -0.812 -0.959 1.00 0.00 O ATOM 520 CB ASN A 37 12.079 -0.958 2.485 1.00 0.00 C ATOM 521 CG ASN A 37 13.459 -1.485 2.150 1.00 0.00 C ATOM 522 OD1 ASN A 37 13.672 -2.697 2.080 1.00 0.00 O ATOM 523 ND2 ASN A 37 14.407 -0.582 1.945 1.00 0.00 N ATOM 0 H ASN A 37 9.613 -0.395 2.374 1.00 0.00 H new ATOM 0 HA ASN A 37 11.970 0.629 1.059 1.00 0.00 H new ATOM 0 HB2 ASN A 37 12.155 -0.248 3.309 1.00 0.00 H new ATOM 0 HB3 ASN A 37 11.453 -1.781 2.830 1.00 0.00 H new ATOM 0 HD21 ASN A 37 15.356 -0.881 1.719 1.00 0.00 H new ATOM 0 HD22 ASN A 37 14.188 0.412 2.013 1.00 0.00 H new ATOM 530 N PRO A 38 10.734 -2.334 0.069 1.00 0.00 N ATOM 531 CA PRO A 38 10.653 -3.199 -1.100 1.00 0.00 C ATOM 532 C PRO A 38 9.580 -2.717 -2.079 1.00 0.00 C ATOM 533 O PRO A 38 8.392 -2.710 -1.755 1.00 0.00 O ATOM 534 CB PRO A 38 10.282 -4.552 -0.499 1.00 0.00 C ATOM 535 CG PRO A 38 9.499 -4.234 0.733 1.00 0.00 C ATOM 536 CD PRO A 38 9.914 -2.855 1.183 1.00 0.00 C ATOM 0 HA PRO A 38 11.576 -3.222 -1.679 1.00 0.00 H new ATOM 0 HB2 PRO A 38 9.692 -5.145 -1.198 1.00 0.00 H new ATOM 0 HB3 PRO A 38 11.172 -5.134 -0.260 1.00 0.00 H new ATOM 0 HG2 PRO A 38 8.429 -4.266 0.527 1.00 0.00 H new ATOM 0 HG3 PRO A 38 9.695 -4.969 1.514 1.00 0.00 H new ATOM 0 HD2 PRO A 38 9.047 -2.220 1.369 1.00 0.00 H new ATOM 0 HD3 PRO A 38 10.484 -2.895 2.111 1.00 0.00 H new ATOM 544 N PRO A 39 9.984 -2.228 -3.261 1.00 0.00 N ATOM 545 CA PRO A 39 9.046 -1.682 -4.239 1.00 0.00 C ATOM 546 C PRO A 39 8.173 -2.763 -4.863 1.00 0.00 C ATOM 547 O PRO A 39 8.672 -3.768 -5.378 1.00 0.00 O ATOM 548 CB PRO A 39 9.947 -1.033 -5.292 1.00 0.00 C ATOM 549 CG PRO A 39 11.260 -1.724 -5.159 1.00 0.00 C ATOM 550 CD PRO A 39 11.383 -2.137 -3.717 1.00 0.00 C ATOM 0 HA PRO A 39 8.347 -0.981 -3.784 1.00 0.00 H new ATOM 0 HB2 PRO A 39 9.536 -1.158 -6.294 1.00 0.00 H new ATOM 0 HB3 PRO A 39 10.046 0.039 -5.119 1.00 0.00 H new ATOM 0 HG2 PRO A 39 11.310 -2.592 -5.816 1.00 0.00 H new ATOM 0 HG3 PRO A 39 12.077 -1.061 -5.444 1.00 0.00 H new ATOM 0 HD2 PRO A 39 11.900 -3.091 -3.616 1.00 0.00 H new ATOM 0 HD3 PRO A 39 11.947 -1.406 -3.137 1.00 0.00 H new ATOM 558 N LEU A 40 6.868 -2.547 -4.824 1.00 0.00 N ATOM 559 CA LEU A 40 5.926 -3.473 -5.426 1.00 0.00 C ATOM 560 C LEU A 40 5.800 -3.162 -6.907 1.00 0.00 C ATOM 561 O LEU A 40 5.673 -2.001 -7.291 1.00 0.00 O ATOM 562 CB LEU A 40 4.552 -3.384 -4.750 1.00 0.00 C ATOM 563 CG LEU A 40 4.580 -3.184 -3.235 1.00 0.00 C ATOM 564 CD1 LEU A 40 3.275 -2.568 -2.752 1.00 0.00 C ATOM 565 CD2 LEU A 40 4.845 -4.504 -2.528 1.00 0.00 C ATOM 0 H LEU A 40 6.437 -1.736 -4.380 1.00 0.00 H new ATOM 0 HA LEU A 40 6.298 -4.489 -5.291 1.00 0.00 H new ATOM 0 HB2 LEU A 40 3.998 -2.559 -5.198 1.00 0.00 H new ATOM 0 HB3 LEU A 40 3.998 -4.297 -4.969 1.00 0.00 H new ATOM 0 HG LEU A 40 5.391 -2.497 -2.993 1.00 0.00 H new ATOM 0 HD11 LEU A 40 3.314 -2.433 -1.671 1.00 0.00 H new ATOM 0 HD12 LEU A 40 3.129 -1.601 -3.233 1.00 0.00 H new ATOM 0 HD13 LEU A 40 2.445 -3.228 -3.006 1.00 0.00 H new ATOM 0 HD21 LEU A 40 4.862 -4.343 -1.450 1.00 0.00 H new ATOM 0 HD22 LEU A 40 4.057 -5.215 -2.776 1.00 0.00 H new ATOM 0 HD23 LEU A 40 5.807 -4.902 -2.850 1.00 0.00 H new ATOM 577 N PRO A 41 5.972 -4.169 -7.766 1.00 0.00 N ATOM 578 CA PRO A 41 5.976 -3.958 -9.214 1.00 0.00 C ATOM 579 C PRO A 41 4.571 -3.773 -9.776 1.00 0.00 C ATOM 580 O PRO A 41 4.372 -3.070 -10.766 1.00 0.00 O ATOM 581 CB PRO A 41 6.614 -5.238 -9.753 1.00 0.00 C ATOM 582 CG PRO A 41 6.320 -6.277 -8.725 1.00 0.00 C ATOM 583 CD PRO A 41 6.293 -5.562 -7.401 1.00 0.00 C ATOM 0 HA PRO A 41 6.510 -3.051 -9.497 1.00 0.00 H new ATOM 0 HB2 PRO A 41 6.194 -5.511 -10.721 1.00 0.00 H new ATOM 0 HB3 PRO A 41 7.688 -5.115 -9.894 1.00 0.00 H new ATOM 0 HG2 PRO A 41 5.365 -6.763 -8.925 1.00 0.00 H new ATOM 0 HG3 PRO A 41 7.082 -7.057 -8.731 1.00 0.00 H new ATOM 0 HD2 PRO A 41 5.543 -5.984 -6.732 1.00 0.00 H new ATOM 0 HD3 PRO A 41 7.252 -5.631 -6.888 1.00 0.00 H new ATOM 591 N GLU A 42 3.597 -4.381 -9.120 1.00 0.00 N ATOM 592 CA GLU A 42 2.212 -4.276 -9.544 1.00 0.00 C ATOM 593 C GLU A 42 1.348 -3.745 -8.411 1.00 0.00 C ATOM 594 O GLU A 42 1.649 -3.965 -7.236 1.00 0.00 O ATOM 595 CB GLU A 42 1.689 -5.640 -9.996 1.00 0.00 C ATOM 596 CG GLU A 42 2.644 -6.388 -10.910 1.00 0.00 C ATOM 597 CD GLU A 42 2.097 -6.547 -12.310 1.00 0.00 C ATOM 598 OE1 GLU A 42 1.258 -7.448 -12.527 1.00 0.00 O ATOM 599 OE2 GLU A 42 2.496 -5.772 -13.202 1.00 0.00 O ATOM 0 H GLU A 42 3.741 -4.954 -8.289 1.00 0.00 H new ATOM 0 HA GLU A 42 2.163 -3.581 -10.382 1.00 0.00 H new ATOM 0 HB2 GLU A 42 1.488 -6.252 -9.117 1.00 0.00 H new ATOM 0 HB3 GLU A 42 0.739 -5.502 -10.512 1.00 0.00 H new ATOM 0 HG2 GLU A 42 3.594 -5.855 -10.952 1.00 0.00 H new ATOM 0 HG3 GLU A 42 2.849 -7.372 -10.489 1.00 0.00 H new ATOM 606 N ILE A 43 0.257 -3.082 -8.765 1.00 0.00 N ATOM 607 CA ILE A 43 -0.680 -2.581 -7.773 1.00 0.00 C ATOM 608 C ILE A 43 -1.770 -3.615 -7.501 1.00 0.00 C ATOM 609 O ILE A 43 -2.492 -4.024 -8.412 1.00 0.00 O ATOM 610 CB ILE A 43 -1.334 -1.248 -8.208 1.00 0.00 C ATOM 611 CG1 ILE A 43 -1.824 -1.326 -9.655 1.00 0.00 C ATOM 612 CG2 ILE A 43 -0.352 -0.099 -8.045 1.00 0.00 C ATOM 613 CD1 ILE A 43 -3.287 -0.975 -9.818 1.00 0.00 C ATOM 0 H ILE A 43 -0.000 -2.879 -9.731 1.00 0.00 H new ATOM 0 HA ILE A 43 -0.110 -2.395 -6.863 1.00 0.00 H new ATOM 0 HB ILE A 43 -2.196 -1.067 -7.566 1.00 0.00 H new ATOM 0 HG12 ILE A 43 -1.227 -0.652 -10.269 1.00 0.00 H new ATOM 0 HG13 ILE A 43 -1.656 -2.335 -10.033 1.00 0.00 H new ATOM 0 HG21 ILE A 43 -0.827 0.832 -8.355 1.00 0.00 H new ATOM 0 HG22 ILE A 43 -0.051 -0.023 -7.000 1.00 0.00 H new ATOM 0 HG23 ILE A 43 0.527 -0.281 -8.663 1.00 0.00 H new ATOM 0 HD11 ILE A 43 -3.565 -1.052 -10.869 1.00 0.00 H new ATOM 0 HD12 ILE A 43 -3.894 -1.664 -9.231 1.00 0.00 H new ATOM 0 HD13 ILE A 43 -3.457 0.044 -9.471 1.00 0.00 H new ATOM 624 N PRO A 44 -1.836 -4.127 -6.264 1.00 0.00 N ATOM 625 CA PRO A 44 -2.811 -5.152 -5.884 1.00 0.00 C ATOM 626 C PRO A 44 -4.247 -4.649 -6.007 1.00 0.00 C ATOM 627 O PRO A 44 -4.624 -3.655 -5.384 1.00 0.00 O ATOM 628 CB PRO A 44 -2.475 -5.454 -4.419 1.00 0.00 C ATOM 629 CG PRO A 44 -1.075 -4.978 -4.240 1.00 0.00 C ATOM 630 CD PRO A 44 -0.920 -3.804 -5.161 1.00 0.00 C ATOM 0 HA PRO A 44 -2.752 -6.027 -6.531 1.00 0.00 H new ATOM 0 HB2 PRO A 44 -3.157 -4.938 -3.743 1.00 0.00 H new ATOM 0 HB3 PRO A 44 -2.560 -6.520 -4.206 1.00 0.00 H new ATOM 0 HG2 PRO A 44 -0.889 -4.690 -3.205 1.00 0.00 H new ATOM 0 HG3 PRO A 44 -0.361 -5.764 -4.485 1.00 0.00 H new ATOM 0 HD2 PRO A 44 -1.191 -2.868 -4.672 1.00 0.00 H new ATOM 0 HD3 PRO A 44 0.108 -3.696 -5.508 1.00 0.00 H new ATOM 638 N ASN A 45 -5.028 -5.315 -6.846 1.00 0.00 N ATOM 639 CA ASN A 45 -6.413 -4.928 -7.077 1.00 0.00 C ATOM 640 C ASN A 45 -7.274 -5.285 -5.871 1.00 0.00 C ATOM 641 O ASN A 45 -8.110 -4.489 -5.432 1.00 0.00 O ATOM 642 CB ASN A 45 -6.953 -5.616 -8.336 1.00 0.00 C ATOM 643 CG ASN A 45 -8.434 -5.360 -8.561 1.00 0.00 C ATOM 644 OD1 ASN A 45 -8.892 -4.216 -8.552 1.00 0.00 O ATOM 645 ND2 ASN A 45 -9.191 -6.423 -8.780 1.00 0.00 N ATOM 0 H ASN A 45 -4.725 -6.129 -7.380 1.00 0.00 H new ATOM 0 HA ASN A 45 -6.451 -3.849 -7.223 1.00 0.00 H new ATOM 0 HB2 ASN A 45 -6.393 -5.266 -9.203 1.00 0.00 H new ATOM 0 HB3 ASN A 45 -6.783 -6.690 -8.258 1.00 0.00 H new ATOM 0 HD21 ASN A 45 -10.191 -6.311 -8.949 1.00 0.00 H new ATOM 0 HD22 ASN A 45 -8.775 -7.354 -8.780 1.00 0.00 H new ATOM 652 N GLY A 46 -7.027 -6.466 -5.312 1.00 0.00 N ATOM 653 CA GLY A 46 -7.757 -6.912 -4.141 1.00 0.00 C ATOM 654 C GLY A 46 -7.179 -6.358 -2.853 1.00 0.00 C ATOM 655 O GLY A 46 -6.635 -5.253 -2.833 1.00 0.00 O ATOM 0 H GLY A 46 -6.328 -7.126 -5.653 1.00 0.00 H new ATOM 0 HA2 GLY A 46 -8.800 -6.607 -4.229 1.00 0.00 H new ATOM 0 HA3 GLY A 46 -7.745 -8.001 -4.102 1.00 0.00 H new ATOM 659 N GLU A 47 -7.305 -7.118 -1.775 1.00 0.00 N ATOM 660 CA GLU A 47 -6.810 -6.694 -0.474 1.00 0.00 C ATOM 661 C GLU A 47 -5.297 -6.893 -0.375 1.00 0.00 C ATOM 662 O GLU A 47 -4.751 -7.878 -0.882 1.00 0.00 O ATOM 663 CB GLU A 47 -7.530 -7.462 0.644 1.00 0.00 C ATOM 664 CG GLU A 47 -7.137 -8.930 0.747 1.00 0.00 C ATOM 665 CD GLU A 47 -8.003 -9.844 -0.101 1.00 0.00 C ATOM 666 OE1 GLU A 47 -8.036 -9.671 -1.337 1.00 0.00 O ATOM 667 OE2 GLU A 47 -8.639 -10.758 0.465 1.00 0.00 O ATOM 0 H GLU A 47 -7.748 -8.037 -1.776 1.00 0.00 H new ATOM 0 HA GLU A 47 -7.018 -5.630 -0.357 1.00 0.00 H new ATOM 0 HB2 GLU A 47 -7.322 -6.974 1.596 1.00 0.00 H new ATOM 0 HB3 GLU A 47 -8.606 -7.396 0.480 1.00 0.00 H new ATOM 0 HG2 GLU A 47 -6.096 -9.043 0.443 1.00 0.00 H new ATOM 0 HG3 GLU A 47 -7.201 -9.244 1.789 1.00 0.00 H new ATOM 674 N TRP A 48 -4.622 -5.934 0.237 1.00 0.00 N ATOM 675 CA TRP A 48 -3.178 -5.979 0.368 1.00 0.00 C ATOM 676 C TRP A 48 -2.768 -5.451 1.742 1.00 0.00 C ATOM 677 O TRP A 48 -3.347 -4.485 2.244 1.00 0.00 O ATOM 678 CB TRP A 48 -2.544 -5.163 -0.770 1.00 0.00 C ATOM 679 CG TRP A 48 -1.135 -4.713 -0.524 1.00 0.00 C ATOM 680 CD1 TRP A 48 0.011 -5.375 -0.856 1.00 0.00 C ATOM 681 CD2 TRP A 48 -0.731 -3.487 0.085 1.00 0.00 C ATOM 682 NE1 TRP A 48 1.106 -4.632 -0.486 1.00 0.00 N ATOM 683 CE2 TRP A 48 0.675 -3.468 0.097 1.00 0.00 C ATOM 684 CE3 TRP A 48 -1.425 -2.405 0.624 1.00 0.00 C ATOM 685 CZ2 TRP A 48 1.399 -2.402 0.628 1.00 0.00 C ATOM 686 CZ3 TRP A 48 -0.710 -1.354 1.151 1.00 0.00 C ATOM 687 CH2 TRP A 48 0.689 -1.355 1.150 1.00 0.00 C ATOM 0 H TRP A 48 -5.056 -5.110 0.653 1.00 0.00 H new ATOM 0 HA TRP A 48 -2.822 -7.006 0.290 1.00 0.00 H new ATOM 0 HB2 TRP A 48 -2.563 -5.763 -1.680 1.00 0.00 H new ATOM 0 HB3 TRP A 48 -3.162 -4.284 -0.954 1.00 0.00 H new ATOM 0 HD1 TRP A 48 0.051 -6.340 -1.338 1.00 0.00 H new ATOM 0 HE1 TRP A 48 2.080 -4.902 -0.623 1.00 0.00 H new ATOM 0 HE3 TRP A 48 -2.505 -2.392 0.628 1.00 0.00 H new ATOM 0 HZ2 TRP A 48 2.479 -2.402 0.628 1.00 0.00 H new ATOM 0 HZ3 TRP A 48 -1.239 -0.512 1.573 1.00 0.00 H new ATOM 0 HH2 TRP A 48 1.219 -0.513 1.570 1.00 0.00 H new ATOM 698 N LEU A 49 -1.820 -6.125 2.372 1.00 0.00 N ATOM 699 CA LEU A 49 -1.353 -5.727 3.692 1.00 0.00 C ATOM 700 C LEU A 49 -0.082 -4.901 3.562 1.00 0.00 C ATOM 701 O LEU A 49 0.763 -5.192 2.714 1.00 0.00 O ATOM 702 CB LEU A 49 -1.100 -6.959 4.564 1.00 0.00 C ATOM 703 CG LEU A 49 -2.349 -7.564 5.209 1.00 0.00 C ATOM 704 CD1 LEU A 49 -3.131 -8.396 4.204 1.00 0.00 C ATOM 705 CD2 LEU A 49 -1.966 -8.407 6.410 1.00 0.00 C ATOM 0 H LEU A 49 -1.358 -6.951 1.991 1.00 0.00 H new ATOM 0 HA LEU A 49 -2.123 -5.121 4.170 1.00 0.00 H new ATOM 0 HB2 LEU A 49 -0.618 -7.724 3.955 1.00 0.00 H new ATOM 0 HB3 LEU A 49 -0.397 -6.689 5.352 1.00 0.00 H new ATOM 0 HG LEU A 49 -2.989 -6.748 5.544 1.00 0.00 H new ATOM 0 HD11 LEU A 49 -4.014 -8.815 4.687 1.00 0.00 H new ATOM 0 HD12 LEU A 49 -3.439 -7.765 3.370 1.00 0.00 H new ATOM 0 HD13 LEU A 49 -2.502 -9.205 3.834 1.00 0.00 H new ATOM 0 HD21 LEU A 49 -2.865 -8.831 6.858 1.00 0.00 H new ATOM 0 HD22 LEU A 49 -1.304 -9.213 6.093 1.00 0.00 H new ATOM 0 HD23 LEU A 49 -1.454 -7.784 7.143 1.00 0.00 H new ATOM 717 N CYS A 50 0.000 -3.828 4.340 1.00 0.00 N ATOM 718 CA CYS A 50 1.119 -2.896 4.263 1.00 0.00 C ATOM 719 C CYS A 50 2.459 -3.601 4.489 1.00 0.00 C ATOM 720 O CYS A 50 2.508 -4.699 5.040 1.00 0.00 O ATOM 721 CB CYS A 50 0.930 -1.788 5.300 1.00 0.00 C ATOM 722 SG CYS A 50 1.323 -2.289 7.001 1.00 0.00 S ATOM 0 H CYS A 50 -0.702 -3.580 5.037 1.00 0.00 H new ATOM 0 HA CYS A 50 1.137 -2.468 3.261 1.00 0.00 H new ATOM 0 HB2 CYS A 50 1.558 -0.940 5.028 1.00 0.00 H new ATOM 0 HB3 CYS A 50 -0.104 -1.444 5.264 1.00 0.00 H new ATOM 727 N PRO A 51 3.576 -2.945 4.129 1.00 0.00 N ATOM 728 CA PRO A 51 4.925 -3.489 4.339 1.00 0.00 C ATOM 729 C PRO A 51 5.262 -3.659 5.821 1.00 0.00 C ATOM 730 O PRO A 51 6.179 -4.396 6.182 1.00 0.00 O ATOM 731 CB PRO A 51 5.839 -2.441 3.702 1.00 0.00 C ATOM 732 CG PRO A 51 5.039 -1.186 3.718 1.00 0.00 C ATOM 733 CD PRO A 51 3.618 -1.612 3.506 1.00 0.00 C ATOM 0 HA PRO A 51 5.030 -4.484 3.907 1.00 0.00 H new ATOM 0 HB2 PRO A 51 6.765 -2.328 4.265 1.00 0.00 H new ATOM 0 HB3 PRO A 51 6.116 -2.722 2.686 1.00 0.00 H new ATOM 0 HG2 PRO A 51 5.153 -0.660 4.666 1.00 0.00 H new ATOM 0 HG3 PRO A 51 5.365 -0.503 2.933 1.00 0.00 H new ATOM 0 HD2 PRO A 51 2.916 -0.924 3.977 1.00 0.00 H new ATOM 0 HD3 PRO A 51 3.363 -1.653 2.447 1.00 0.00 H new ATOM 741 N ARG A 52 4.459 -3.046 6.679 1.00 0.00 N ATOM 742 CA ARG A 52 4.619 -3.206 8.115 1.00 0.00 C ATOM 743 C ARG A 52 3.915 -4.484 8.562 1.00 0.00 C ATOM 744 O ARG A 52 4.301 -5.113 9.548 1.00 0.00 O ATOM 745 CB ARG A 52 4.070 -1.974 8.848 1.00 0.00 C ATOM 746 CG ARG A 52 3.682 -2.220 10.299 1.00 0.00 C ATOM 747 CD ARG A 52 2.392 -1.499 10.662 1.00 0.00 C ATOM 748 NE ARG A 52 2.641 -0.201 11.287 1.00 0.00 N ATOM 749 CZ ARG A 52 1.766 0.807 11.300 1.00 0.00 C ATOM 750 NH1 ARG A 52 0.561 0.662 10.761 1.00 0.00 N ATOM 751 NH2 ARG A 52 2.092 1.961 11.862 1.00 0.00 N ATOM 0 H ARG A 52 3.691 -2.434 6.405 1.00 0.00 H new ATOM 0 HA ARG A 52 5.677 -3.292 8.363 1.00 0.00 H new ATOM 0 HB2 ARG A 52 4.820 -1.184 8.815 1.00 0.00 H new ATOM 0 HB3 ARG A 52 3.196 -1.607 8.309 1.00 0.00 H new ATOM 0 HG2 ARG A 52 3.562 -3.290 10.468 1.00 0.00 H new ATOM 0 HG3 ARG A 52 4.485 -1.882 10.954 1.00 0.00 H new ATOM 0 HD2 ARG A 52 1.791 -1.358 9.763 1.00 0.00 H new ATOM 0 HD3 ARG A 52 1.809 -2.121 11.341 1.00 0.00 H new ATOM 0 HE ARG A 52 3.542 -0.056 11.743 1.00 0.00 H new ATOM 0 HH11 ARG A 52 0.297 -0.225 10.332 1.00 0.00 H new ATOM 0 HH12 ARG A 52 -0.101 1.438 10.776 1.00 0.00 H new ATOM 0 HH21 ARG A 52 3.012 2.080 12.285 1.00 0.00 H new ATOM 0 HH22 ARG A 52 1.423 2.731 11.871 1.00 0.00 H new ATOM 765 N CYS A 53 2.952 -4.915 7.763 1.00 0.00 N ATOM 766 CA CYS A 53 2.258 -6.163 8.006 1.00 0.00 C ATOM 767 C CYS A 53 2.968 -7.327 7.312 1.00 0.00 C ATOM 768 O CYS A 53 2.901 -8.464 7.778 1.00 0.00 O ATOM 769 CB CYS A 53 0.812 -6.051 7.540 1.00 0.00 C ATOM 770 SG CYS A 53 -0.266 -5.183 8.723 1.00 0.00 S ATOM 0 H CYS A 53 2.634 -4.412 6.935 1.00 0.00 H new ATOM 0 HA CYS A 53 2.265 -6.364 9.077 1.00 0.00 H new ATOM 0 HB2 CYS A 53 0.786 -5.527 6.585 1.00 0.00 H new ATOM 0 HB3 CYS A 53 0.416 -7.051 7.366 1.00 0.00 H new ATOM 775 N THR A 54 3.690 -7.027 6.236 1.00 0.00 N ATOM 776 CA THR A 54 4.474 -8.045 5.544 1.00 0.00 C ATOM 777 C THR A 54 5.754 -8.323 6.319 1.00 0.00 C ATOM 778 O THR A 54 6.277 -9.440 6.298 1.00 0.00 O ATOM 779 CB THR A 54 4.821 -7.632 4.095 1.00 0.00 C ATOM 780 OG1 THR A 54 5.888 -6.673 4.077 1.00 0.00 O ATOM 781 CG2 THR A 54 3.610 -7.045 3.401 1.00 0.00 C ATOM 0 H THR A 54 3.748 -6.094 5.827 1.00 0.00 H new ATOM 0 HA THR A 54 3.865 -8.947 5.491 1.00 0.00 H new ATOM 0 HB THR A 54 5.140 -8.529 3.565 1.00 0.00 H new ATOM 0 HG1 THR A 54 5.846 -6.122 4.886 1.00 0.00 H new ATOM 0 HG21 THR A 54 3.876 -6.761 2.383 1.00 0.00 H new ATOM 0 HG22 THR A 54 2.811 -7.786 3.374 1.00 0.00 H new ATOM 0 HG23 THR A 54 3.270 -6.165 3.946 1.00 0.00 H new ATOM 789 N CYS A 55 6.205 -7.309 7.049 1.00 0.00 N ATOM 790 CA CYS A 55 7.388 -7.401 7.894 1.00 0.00 C ATOM 791 C CYS A 55 7.333 -8.634 8.798 1.00 0.00 C ATOM 792 O CYS A 55 6.385 -8.810 9.570 1.00 0.00 O ATOM 793 CB CYS A 55 7.490 -6.139 8.745 1.00 0.00 C ATOM 794 SG CYS A 55 8.747 -4.959 8.201 1.00 0.00 S ATOM 0 H CYS A 55 5.756 -6.393 7.071 1.00 0.00 H new ATOM 0 HA CYS A 55 8.266 -7.496 7.255 1.00 0.00 H new ATOM 0 HB2 CYS A 55 6.521 -5.640 8.748 1.00 0.00 H new ATOM 0 HB3 CYS A 55 7.704 -6.428 9.774 1.00 0.00 H new ATOM 0 HG CYS A 55 8.293 -4.276 7.193 1.00 0.00 H new ATOM 800 N PRO A 56 8.325 -9.529 8.675 1.00 0.00 N ATOM 801 CA PRO A 56 8.382 -10.768 9.454 1.00 0.00 C ATOM 802 C PRO A 56 8.461 -10.500 10.953 1.00 0.00 C ATOM 803 O PRO A 56 9.305 -9.722 11.409 1.00 0.00 O ATOM 804 CB PRO A 56 9.658 -11.461 8.963 1.00 0.00 C ATOM 805 CG PRO A 56 10.451 -10.397 8.287 1.00 0.00 C ATOM 806 CD PRO A 56 9.453 -9.419 7.740 1.00 0.00 C ATOM 0 HA PRO A 56 7.485 -11.372 9.315 1.00 0.00 H new ATOM 0 HB2 PRO A 56 10.213 -11.897 9.794 1.00 0.00 H new ATOM 0 HB3 PRO A 56 9.424 -12.273 8.275 1.00 0.00 H new ATOM 0 HG2 PRO A 56 11.129 -9.911 8.989 1.00 0.00 H new ATOM 0 HG3 PRO A 56 11.064 -10.815 7.489 1.00 0.00 H new ATOM 0 HD2 PRO A 56 9.855 -8.406 7.713 1.00 0.00 H new ATOM 0 HD3 PRO A 56 9.158 -9.672 6.722 1.00 0.00 H new ATOM 814 N ALA A 57 7.539 -11.108 11.699 1.00 0.00 N ATOM 815 CA ALA A 57 7.446 -10.927 13.147 1.00 0.00 C ATOM 816 C ALA A 57 7.196 -9.465 13.503 1.00 0.00 C ATOM 817 O ALA A 57 7.673 -8.979 14.534 1.00 0.00 O ATOM 818 CB ALA A 57 8.697 -11.450 13.840 1.00 0.00 C ATOM 0 H ALA A 57 6.836 -11.740 11.316 1.00 0.00 H new ATOM 0 HA ALA A 57 6.595 -11.507 13.503 1.00 0.00 H new ATOM 0 HB1 ALA A 57 8.605 -11.304 14.916 1.00 0.00 H new ATOM 0 HB2 ALA A 57 8.814 -12.512 13.626 1.00 0.00 H new ATOM 0 HB3 ALA A 57 9.569 -10.908 13.474 1.00 0.00 H new ATOM 824 N LEU A 58 6.484 -8.767 12.612 1.00 0.00 N ATOM 825 CA LEU A 58 6.161 -7.342 12.760 1.00 0.00 C ATOM 826 C LEU A 58 7.377 -6.455 12.495 1.00 0.00 C ATOM 827 O LEU A 58 7.274 -5.470 11.764 1.00 0.00 O ATOM 828 CB LEU A 58 5.571 -7.039 14.141 1.00 0.00 C ATOM 829 CG LEU A 58 4.130 -6.521 14.131 1.00 0.00 C ATOM 830 CD1 LEU A 58 4.014 -5.268 13.274 1.00 0.00 C ATOM 831 CD2 LEU A 58 3.181 -7.598 13.632 1.00 0.00 C ATOM 0 H LEU A 58 6.111 -9.180 11.757 1.00 0.00 H new ATOM 0 HA LEU A 58 5.406 -7.112 12.009 1.00 0.00 H new ATOM 0 HB2 LEU A 58 5.610 -7.947 14.743 1.00 0.00 H new ATOM 0 HB3 LEU A 58 6.203 -6.301 14.635 1.00 0.00 H new ATOM 0 HG LEU A 58 3.852 -6.262 15.153 1.00 0.00 H new ATOM 0 HD11 LEU A 58 2.982 -4.917 13.281 1.00 0.00 H new ATOM 0 HD12 LEU A 58 4.664 -4.491 13.676 1.00 0.00 H new ATOM 0 HD13 LEU A 58 4.312 -5.498 12.251 1.00 0.00 H new ATOM 0 HD21 LEU A 58 2.161 -7.213 13.631 1.00 0.00 H new ATOM 0 HD22 LEU A 58 3.460 -7.888 12.619 1.00 0.00 H new ATOM 0 HD23 LEU A 58 3.240 -8.467 14.287 1.00 0.00 H new ATOM 843 N LYS A 59 8.519 -6.827 13.074 1.00 0.00 N ATOM 844 CA LYS A 59 9.785 -6.111 12.896 1.00 0.00 C ATOM 845 C LYS A 59 9.772 -4.743 13.581 1.00 0.00 C ATOM 846 O LYS A 59 10.534 -4.502 14.515 1.00 0.00 O ATOM 847 CB LYS A 59 10.122 -5.952 11.408 1.00 0.00 C ATOM 848 CG LYS A 59 11.598 -5.698 11.139 1.00 0.00 C ATOM 849 CD LYS A 59 11.840 -4.294 10.601 1.00 0.00 C ATOM 850 CE LYS A 59 12.674 -3.461 11.563 1.00 0.00 C ATOM 851 NZ LYS A 59 13.767 -2.726 10.870 1.00 0.00 N ATOM 0 H LYS A 59 8.593 -7.640 13.685 1.00 0.00 H new ATOM 0 HA LYS A 59 10.559 -6.714 13.371 1.00 0.00 H new ATOM 0 HB2 LYS A 59 9.815 -6.853 10.877 1.00 0.00 H new ATOM 0 HB3 LYS A 59 9.540 -5.126 10.999 1.00 0.00 H new ATOM 0 HG2 LYS A 59 12.165 -5.837 12.060 1.00 0.00 H new ATOM 0 HG3 LYS A 59 11.969 -6.431 10.422 1.00 0.00 H new ATOM 0 HD2 LYS A 59 12.347 -4.355 9.638 1.00 0.00 H new ATOM 0 HD3 LYS A 59 10.884 -3.801 10.427 1.00 0.00 H new ATOM 0 HE2 LYS A 59 12.029 -2.749 12.077 1.00 0.00 H new ATOM 0 HE3 LYS A 59 13.103 -4.111 12.326 1.00 0.00 H new ATOM 0 HZ1 LYS A 59 14.308 -2.173 11.565 1.00 0.00 H new ATOM 0 HZ2 LYS A 59 14.399 -3.406 10.401 1.00 0.00 H new ATOM 0 HZ3 LYS A 59 13.359 -2.085 10.160 1.00 0.00 H new ATOM 865 N GLY A 60 8.946 -3.836 13.081 1.00 0.00 N ATOM 866 CA GLY A 60 8.891 -2.493 13.622 1.00 0.00 C ATOM 867 C GLY A 60 7.731 -2.296 14.575 1.00 0.00 C ATOM 868 O GLY A 60 6.904 -1.403 14.382 1.00 0.00 O ATOM 0 H GLY A 60 8.308 -4.008 12.304 1.00 0.00 H new ATOM 0 HA2 GLY A 60 9.824 -2.276 14.142 1.00 0.00 H new ATOM 0 HA3 GLY A 60 8.809 -1.778 12.803 1.00 0.00 H new ATOM 872 N LYS A 61 7.687 -3.107 15.618 1.00 0.00 N ATOM 873 CA LYS A 61 6.661 -2.989 16.639 1.00 0.00 C ATOM 874 C LYS A 61 7.295 -3.138 18.011 1.00 0.00 C ATOM 875 O LYS A 61 6.729 -2.624 18.994 1.00 0.00 O ATOM 876 CB LYS A 61 5.583 -4.055 16.445 1.00 0.00 C ATOM 877 CG LYS A 61 4.168 -3.531 16.630 1.00 0.00 C ATOM 878 CD LYS A 61 3.480 -4.186 17.817 1.00 0.00 C ATOM 879 CE LYS A 61 3.367 -5.693 17.638 1.00 0.00 C ATOM 880 NZ LYS A 61 3.662 -6.428 18.898 1.00 0.00 N ATOM 881 OXT LYS A 61 8.374 -3.760 18.094 1.00 0.00 O ATOM 0 H LYS A 61 8.356 -3.860 15.780 1.00 0.00 H new ATOM 0 HA LYS A 61 6.193 -2.008 16.557 1.00 0.00 H new ATOM 0 HB2 LYS A 61 5.677 -4.477 15.444 1.00 0.00 H new ATOM 0 HB3 LYS A 61 5.756 -4.867 17.151 1.00 0.00 H new ATOM 0 HG2 LYS A 61 4.195 -2.451 16.775 1.00 0.00 H new ATOM 0 HG3 LYS A 61 3.589 -3.717 15.725 1.00 0.00 H new ATOM 0 HD2 LYS A 61 4.038 -3.968 18.727 1.00 0.00 H new ATOM 0 HD3 LYS A 61 2.485 -3.758 17.943 1.00 0.00 H new ATOM 0 HE2 LYS A 61 2.362 -5.943 17.299 1.00 0.00 H new ATOM 0 HE3 LYS A 61 4.056 -6.018 16.859 1.00 0.00 H new ATOM 0 HZ1 LYS A 61 3.574 -7.451 18.732 1.00 0.00 H new ATOM 0 HZ2 LYS A 61 4.630 -6.210 19.209 1.00 0.00 H new ATOM 0 HZ3 LYS A 61 2.988 -6.138 19.635 1.00 0.00 H new TER 895 LYS A 61 HETATM 896 ZN ZN A 62 -0.584 -3.070 7.955 1.00 0.00 ZN HETATM 897 ZN ZN A 63 3.356 7.070 -1.472 1.00 0.00 ZN