USER MOD reduce.3.24.130724 H: found=0, std=0, add=627, rem=0, adj=19 USER MOD reduce.3.24.130724 removed 627 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 5 THR OG1 : rot -59:sc= -0.56 USER MOD Set 1.2: A 32 SER OG : rot -134:sc= 0.145 USER MOD Single : A 1 LEU N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 6 SER OG : rot 180:sc= 0 USER MOD Single : A 11 TYR OH : rot 180:sc= 0 USER MOD Single : A 12 HIS : no HE2:sc= -0.137 K(o=-0.14,f=-3.1!) USER MOD Single : A 14 TYR OH : rot 49:sc= 0.0865 USER MOD Single : A 18 SER OG : rot 180:sc= 0.246 USER MOD Single : A 19 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 30 THR OG1 : rot 180:sc= 0 USER MOD Single : A 35 GLN :FLIP amide:sc= 0 F(o=-0.53,f=0) USER MOD Single : A 36 LYS NZ :NH3+ 144:sc= -1.37 (180deg=-2.79!) USER MOD Single : A 37 THR OG1 : rot -100:sc= 0 USER MOD Single : A 42 THR OG1 : rot 52:sc= 0.101 USER MOD Single : A 43 THR OG1 : rot 180:sc= 0 USER MOD Single : A 44 SER OG : rot 180:sc= 0 USER MOD Single : A 47 HIS : no HD1:sc= 0 X(o=0,f=-0.011) USER MOD Single : A 48 THR OG1 : rot 10:sc= -0.0359 USER MOD Single : A 50 GLN : amide:sc= -2.3! C(o=-2.3!,f=-3.5!) USER MOD Single : A 52 LYS NZ :NH3+ -125:sc= -0.852 (180deg=-2.43!) USER MOD Single : A 55 HIS : no HD1:sc= -1.12 K(o=-1.1,f=-6!) USER MOD Single : A 58 SER OG : rot 180:sc= -2.23! USER MOD Single : A 60 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 67 GLN : amide:sc= -7! C(o=-7!,f=-10!) USER MOD Single : A 74 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 77 THR OG1 : rot 180:sc= 0 USER MOD Single : A 80 LYS NZ :NH3+ 139:sc= -1.2 (180deg=-2.47!) USER MOD ----------------------------------------------------------------- ATOM 1 N LEU A 1 -18.504 3.943 -2.954 1.00 0.00 N ATOM 2 CA LEU A 1 -17.109 3.627 -2.574 1.00 0.00 C ATOM 3 C LEU A 1 -16.156 4.461 -3.426 1.00 0.00 C ATOM 4 O LEU A 1 -16.333 4.554 -4.641 1.00 0.00 O ATOM 5 CB LEU A 1 -16.834 2.138 -2.793 1.00 0.00 C ATOM 6 CG LEU A 1 -15.689 1.540 -1.981 1.00 0.00 C ATOM 7 CD1 LEU A 1 -15.977 1.623 -0.489 1.00 0.00 C ATOM 8 CD2 LEU A 1 -15.447 0.096 -2.394 1.00 0.00 C ATOM 0 H1 LEU A 1 -19.158 3.377 -2.376 1.00 0.00 H new ATOM 0 H2 LEU A 1 -18.687 4.954 -2.794 1.00 0.00 H new ATOM 0 H3 LEU A 1 -18.649 3.720 -3.959 1.00 0.00 H new ATOM 0 HA LEU A 1 -16.957 3.862 -1.520 1.00 0.00 H new ATOM 0 HB2 LEU A 1 -17.744 1.584 -2.563 1.00 0.00 H new ATOM 0 HB3 LEU A 1 -16.624 1.980 -3.851 1.00 0.00 H new ATOM 0 HG LEU A 1 -14.789 2.120 -2.185 1.00 0.00 H new ATOM 0 HD11 LEU A 1 -15.145 1.190 0.067 1.00 0.00 H new ATOM 0 HD12 LEU A 1 -16.102 2.667 -0.200 1.00 0.00 H new ATOM 0 HD13 LEU A 1 -16.890 1.072 -0.263 1.00 0.00 H new ATOM 0 HD21 LEU A 1 -14.627 -0.318 -1.807 1.00 0.00 H new ATOM 0 HD22 LEU A 1 -16.350 -0.489 -2.219 1.00 0.00 H new ATOM 0 HD23 LEU A 1 -15.190 0.059 -3.453 1.00 0.00 H new ATOM 22 N PRO A 2 -15.138 5.078 -2.799 1.00 0.00 N ATOM 23 CA PRO A 2 -14.220 6.015 -3.470 1.00 0.00 C ATOM 24 C PRO A 2 -13.551 5.427 -4.703 1.00 0.00 C ATOM 25 O PRO A 2 -13.284 4.228 -4.765 1.00 0.00 O ATOM 26 CB PRO A 2 -13.185 6.325 -2.390 1.00 0.00 C ATOM 27 CG PRO A 2 -13.935 6.131 -1.128 1.00 0.00 C ATOM 28 CD PRO A 2 -14.792 4.924 -1.378 1.00 0.00 C ATOM 0 HA PRO A 2 -14.748 6.891 -3.846 1.00 0.00 H new ATOM 0 HB2 PRO A 2 -12.326 5.657 -2.453 1.00 0.00 H new ATOM 0 HB3 PRO A 2 -12.805 7.343 -2.479 1.00 0.00 H new ATOM 0 HG2 PRO A 2 -13.261 5.971 -0.287 1.00 0.00 H new ATOM 0 HG3 PRO A 2 -14.541 7.005 -0.889 1.00 0.00 H new ATOM 0 HD2 PRO A 2 -14.253 3.996 -1.188 1.00 0.00 H new ATOM 0 HD3 PRO A 2 -15.677 4.914 -0.742 1.00 0.00 H new ATOM 36 N ARG A 3 -13.260 6.317 -5.649 1.00 0.00 N ATOM 37 CA ARG A 3 -12.758 5.983 -6.986 1.00 0.00 C ATOM 38 C ARG A 3 -11.796 4.795 -7.023 1.00 0.00 C ATOM 39 O ARG A 3 -11.974 3.884 -7.823 1.00 0.00 O ATOM 40 CB ARG A 3 -12.053 7.207 -7.571 1.00 0.00 C ATOM 41 CG ARG A 3 -11.469 6.982 -8.955 1.00 0.00 C ATOM 42 CD ARG A 3 -10.599 8.151 -9.375 1.00 0.00 C ATOM 43 NE ARG A 3 -9.949 7.916 -10.660 1.00 0.00 N ATOM 44 CZ ARG A 3 -8.650 8.114 -10.887 1.00 0.00 C ATOM 45 NH1 ARG A 3 -7.840 8.477 -9.897 1.00 0.00 N ATOM 46 NH2 ARG A 3 -8.154 7.918 -12.099 1.00 0.00 N ATOM 0 H ARG A 3 -13.369 7.321 -5.505 1.00 0.00 H new ATOM 0 HA ARG A 3 -13.628 5.690 -7.573 1.00 0.00 H new ATOM 0 HB2 ARG A 3 -12.762 8.034 -7.617 1.00 0.00 H new ATOM 0 HB3 ARG A 3 -11.253 7.510 -6.895 1.00 0.00 H new ATOM 0 HG2 ARG A 3 -10.879 6.065 -8.960 1.00 0.00 H new ATOM 0 HG3 ARG A 3 -12.275 6.847 -9.676 1.00 0.00 H new ATOM 0 HD2 ARG A 3 -11.209 9.052 -9.437 1.00 0.00 H new ATOM 0 HD3 ARG A 3 -9.841 8.331 -8.613 1.00 0.00 H new ATOM 0 HE ARG A 3 -10.524 7.579 -11.432 1.00 0.00 H new ATOM 0 HH11 ARG A 3 -8.211 8.606 -8.956 1.00 0.00 H new ATOM 0 HH12 ARG A 3 -6.848 8.626 -10.079 1.00 0.00 H new ATOM 0 HH21 ARG A 3 -8.765 7.616 -12.858 1.00 0.00 H new ATOM 0 HH22 ARG A 3 -7.161 8.069 -12.274 1.00 0.00 H new ATOM 60 N ASP A 4 -10.785 4.807 -6.168 1.00 0.00 N ATOM 61 CA ASP A 4 -9.698 3.836 -6.279 1.00 0.00 C ATOM 62 C ASP A 4 -9.760 2.761 -5.209 1.00 0.00 C ATOM 63 O ASP A 4 -8.915 1.867 -5.182 1.00 0.00 O ATOM 64 CB ASP A 4 -8.343 4.536 -6.204 1.00 0.00 C ATOM 65 CG ASP A 4 -8.116 5.487 -7.359 1.00 0.00 C ATOM 66 OD1 ASP A 4 -7.827 5.009 -8.474 1.00 0.00 O ATOM 67 OD2 ASP A 4 -8.222 6.717 -7.154 1.00 0.00 O ATOM 0 H ASP A 4 -10.691 5.468 -5.397 1.00 0.00 H new ATOM 0 HA ASP A 4 -9.818 3.352 -7.248 1.00 0.00 H new ATOM 0 HB2 ASP A 4 -8.274 5.086 -5.266 1.00 0.00 H new ATOM 0 HB3 ASP A 4 -7.551 3.787 -6.193 1.00 0.00 H new ATOM 72 N THR A 5 -10.752 2.833 -4.336 1.00 0.00 N ATOM 73 CA THR A 5 -10.853 1.885 -3.238 1.00 0.00 C ATOM 74 C THR A 5 -11.087 0.463 -3.743 1.00 0.00 C ATOM 75 O THR A 5 -10.323 -0.444 -3.418 1.00 0.00 O ATOM 76 CB THR A 5 -11.968 2.279 -2.255 1.00 0.00 C ATOM 77 OG1 THR A 5 -11.689 3.572 -1.695 1.00 0.00 O ATOM 78 CG2 THR A 5 -12.097 1.253 -1.139 1.00 0.00 C ATOM 0 H THR A 5 -11.494 3.533 -4.365 1.00 0.00 H new ATOM 0 HA THR A 5 -9.899 1.912 -2.711 1.00 0.00 H new ATOM 0 HB THR A 5 -12.910 2.313 -2.802 1.00 0.00 H new ATOM 0 HG1 THR A 5 -10.826 3.548 -1.231 1.00 0.00 H new ATOM 0 HG21 THR A 5 -12.892 1.555 -0.457 1.00 0.00 H new ATOM 0 HG22 THR A 5 -12.335 0.279 -1.566 1.00 0.00 H new ATOM 0 HG23 THR A 5 -11.156 1.189 -0.593 1.00 0.00 H new ATOM 86 N SER A 6 -12.116 0.280 -4.568 1.00 0.00 N ATOM 87 CA SER A 6 -12.482 -1.045 -5.063 1.00 0.00 C ATOM 88 C SER A 6 -11.324 -1.683 -5.835 1.00 0.00 C ATOM 89 O SER A 6 -11.167 -2.908 -5.850 1.00 0.00 O ATOM 90 CB SER A 6 -13.723 -0.944 -5.949 1.00 0.00 C ATOM 91 OG SER A 6 -14.178 -2.222 -6.362 1.00 0.00 O ATOM 0 H SER A 6 -12.712 1.035 -4.908 1.00 0.00 H new ATOM 0 HA SER A 6 -12.705 -1.683 -4.208 1.00 0.00 H new ATOM 0 HB2 SER A 6 -14.518 -0.433 -5.405 1.00 0.00 H new ATOM 0 HB3 SER A 6 -13.496 -0.338 -6.826 1.00 0.00 H new ATOM 0 HG SER A 6 -14.973 -2.120 -6.925 1.00 0.00 H new ATOM 97 N ARG A 7 -10.518 -0.842 -6.466 1.00 0.00 N ATOM 98 CA ARG A 7 -9.337 -1.294 -7.185 1.00 0.00 C ATOM 99 C ARG A 7 -8.239 -1.679 -6.213 1.00 0.00 C ATOM 100 O ARG A 7 -7.634 -2.744 -6.329 1.00 0.00 O ATOM 101 CB ARG A 7 -8.836 -0.191 -8.132 1.00 0.00 C ATOM 102 CG ARG A 7 -7.464 -0.473 -8.735 1.00 0.00 C ATOM 103 CD ARG A 7 -6.363 0.365 -8.095 1.00 0.00 C ATOM 104 NE ARG A 7 -6.458 1.785 -8.431 1.00 0.00 N ATOM 105 CZ ARG A 7 -5.443 2.507 -8.919 1.00 0.00 C ATOM 106 NH1 ARG A 7 -4.280 1.930 -9.206 1.00 0.00 N ATOM 107 NH2 ARG A 7 -5.596 3.805 -9.133 1.00 0.00 N ATOM 0 H ARG A 7 -10.663 0.167 -6.494 1.00 0.00 H new ATOM 0 HA ARG A 7 -9.607 -2.171 -7.774 1.00 0.00 H new ATOM 0 HB2 ARG A 7 -9.558 -0.063 -8.939 1.00 0.00 H new ATOM 0 HB3 ARG A 7 -8.796 0.752 -7.587 1.00 0.00 H new ATOM 0 HG2 ARG A 7 -7.228 -1.530 -8.615 1.00 0.00 H new ATOM 0 HG3 ARG A 7 -7.493 -0.273 -9.806 1.00 0.00 H new ATOM 0 HD2 ARG A 7 -6.409 0.250 -7.012 1.00 0.00 H new ATOM 0 HD3 ARG A 7 -5.393 -0.014 -8.415 1.00 0.00 H new ATOM 0 HE ARG A 7 -7.352 2.253 -8.284 1.00 0.00 H new ATOM 0 HH11 ARG A 7 -4.156 0.929 -9.054 1.00 0.00 H new ATOM 0 HH12 ARG A 7 -3.512 2.488 -9.578 1.00 0.00 H new ATOM 0 HH21 ARG A 7 -6.488 4.254 -8.926 1.00 0.00 H new ATOM 0 HH22 ARG A 7 -4.822 4.355 -9.505 1.00 0.00 H new ATOM 121 N CYS A 8 -7.998 -0.811 -5.248 1.00 0.00 N ATOM 122 CA CYS A 8 -6.876 -0.970 -4.347 1.00 0.00 C ATOM 123 C CYS A 8 -7.006 -2.239 -3.518 1.00 0.00 C ATOM 124 O CYS A 8 -6.014 -2.911 -3.269 1.00 0.00 O ATOM 125 CB CYS A 8 -6.771 0.223 -3.414 1.00 0.00 C ATOM 126 SG CYS A 8 -5.078 0.552 -2.839 1.00 0.00 S ATOM 0 H CYS A 8 -8.569 0.015 -5.069 1.00 0.00 H new ATOM 0 HA CYS A 8 -5.976 -1.040 -4.958 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -7.150 1.108 -3.925 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -7.413 0.055 -2.549 1.00 0.00 H new ATOM 131 N VAL A 9 -8.237 -2.567 -3.127 1.00 0.00 N ATOM 132 CA VAL A 9 -8.505 -3.680 -2.209 1.00 0.00 C ATOM 133 C VAL A 9 -7.757 -4.949 -2.599 1.00 0.00 C ATOM 134 O VAL A 9 -7.084 -5.567 -1.769 1.00 0.00 O ATOM 135 CB VAL A 9 -10.015 -3.996 -2.143 1.00 0.00 C ATOM 136 CG1 VAL A 9 -10.280 -5.222 -1.286 1.00 0.00 C ATOM 137 CG2 VAL A 9 -10.781 -2.803 -1.609 1.00 0.00 C ATOM 0 H VAL A 9 -9.075 -2.073 -3.434 1.00 0.00 H new ATOM 0 HA VAL A 9 -8.150 -3.355 -1.231 1.00 0.00 H new ATOM 0 HB VAL A 9 -10.360 -4.210 -3.155 1.00 0.00 H new ATOM 0 HG11 VAL A 9 -11.351 -5.421 -1.257 1.00 0.00 H new ATOM 0 HG12 VAL A 9 -9.762 -6.082 -1.711 1.00 0.00 H new ATOM 0 HG13 VAL A 9 -9.917 -5.044 -0.274 1.00 0.00 H new ATOM 0 HG21 VAL A 9 -11.844 -3.041 -1.569 1.00 0.00 H new ATOM 0 HG22 VAL A 9 -10.425 -2.561 -0.608 1.00 0.00 H new ATOM 0 HG23 VAL A 9 -10.626 -1.947 -2.266 1.00 0.00 H new ATOM 147 N GLY A 10 -7.867 -5.329 -3.859 1.00 0.00 N ATOM 148 CA GLY A 10 -7.221 -6.542 -4.313 1.00 0.00 C ATOM 149 C GLY A 10 -5.738 -6.360 -4.560 1.00 0.00 C ATOM 150 O GLY A 10 -4.969 -7.322 -4.503 1.00 0.00 O ATOM 0 H GLY A 10 -8.389 -4.823 -4.574 1.00 0.00 H new ATOM 0 HA2 GLY A 10 -7.367 -7.326 -3.570 1.00 0.00 H new ATOM 0 HA3 GLY A 10 -7.699 -6.881 -5.232 1.00 0.00 H new ATOM 154 N TYR A 11 -5.328 -5.128 -4.837 1.00 0.00 N ATOM 155 CA TYR A 11 -3.953 -4.862 -5.216 1.00 0.00 C ATOM 156 C TYR A 11 -3.083 -4.478 -4.025 1.00 0.00 C ATOM 157 O TYR A 11 -2.100 -5.149 -3.718 1.00 0.00 O ATOM 158 CB TYR A 11 -3.905 -3.766 -6.270 1.00 0.00 C ATOM 159 CG TYR A 11 -4.534 -4.170 -7.581 1.00 0.00 C ATOM 160 CD1 TYR A 11 -5.339 -3.289 -8.285 1.00 0.00 C ATOM 161 CD2 TYR A 11 -4.334 -5.440 -8.108 1.00 0.00 C ATOM 162 CE1 TYR A 11 -5.928 -3.659 -9.477 1.00 0.00 C ATOM 163 CE2 TYR A 11 -4.916 -5.816 -9.298 1.00 0.00 C ATOM 164 CZ TYR A 11 -5.714 -4.923 -9.980 1.00 0.00 C ATOM 165 OH TYR A 11 -6.302 -5.291 -11.169 1.00 0.00 O ATOM 0 H TYR A 11 -5.928 -4.303 -4.806 1.00 0.00 H new ATOM 0 HA TYR A 11 -3.548 -5.787 -5.626 1.00 0.00 H new ATOM 0 HB2 TYR A 11 -4.415 -2.882 -5.888 1.00 0.00 H new ATOM 0 HB3 TYR A 11 -2.866 -3.485 -6.445 1.00 0.00 H new ATOM 0 HD1 TYR A 11 -5.508 -2.296 -7.895 1.00 0.00 H new ATOM 0 HD2 TYR A 11 -3.712 -6.144 -7.575 1.00 0.00 H new ATOM 0 HE1 TYR A 11 -6.554 -2.961 -10.013 1.00 0.00 H new ATOM 0 HE2 TYR A 11 -4.748 -6.806 -9.695 1.00 0.00 H new ATOM 0 HH TYR A 11 -6.051 -6.213 -11.386 1.00 0.00 H new ATOM 175 N HIS A 12 -3.451 -3.391 -3.362 1.00 0.00 N ATOM 176 CA HIS A 12 -2.603 -2.796 -2.337 1.00 0.00 C ATOM 177 C HIS A 12 -3.311 -2.809 -0.987 1.00 0.00 C ATOM 178 O HIS A 12 -2.831 -2.221 -0.020 1.00 0.00 O ATOM 179 CB HIS A 12 -2.235 -1.347 -2.705 1.00 0.00 C ATOM 180 CG HIS A 12 -2.032 -1.098 -4.174 1.00 0.00 C ATOM 181 ND1 HIS A 12 -2.766 -0.171 -4.885 1.00 0.00 N ATOM 182 CD2 HIS A 12 -1.178 -1.655 -5.066 1.00 0.00 C ATOM 183 CE1 HIS A 12 -2.373 -0.170 -6.146 1.00 0.00 C ATOM 184 NE2 HIS A 12 -1.412 -1.060 -6.281 1.00 0.00 N ATOM 0 H HIS A 12 -4.333 -2.902 -3.515 1.00 0.00 H new ATOM 0 HA HIS A 12 -1.690 -3.389 -2.273 1.00 0.00 H new ATOM 0 HB2 HIS A 12 -3.023 -0.685 -2.345 1.00 0.00 H new ATOM 0 HB3 HIS A 12 -1.322 -1.074 -2.176 1.00 0.00 H new ATOM 0 HD1 HIS A 12 -3.499 0.422 -4.497 1.00 0.00 H new ATOM 0 HD2 HIS A 12 -0.449 -2.424 -4.860 1.00 0.00 H new ATOM 0 HE1 HIS A 12 -2.772 0.454 -6.932 1.00 0.00 H new ATOM 193 N GLY A 13 -4.449 -3.491 -0.930 1.00 0.00 N ATOM 194 CA GLY A 13 -5.200 -3.591 0.306 1.00 0.00 C ATOM 195 C GLY A 13 -6.380 -2.640 0.355 1.00 0.00 C ATOM 196 O GLY A 13 -6.626 -1.896 -0.589 1.00 0.00 O ATOM 0 H GLY A 13 -4.866 -3.979 -1.723 1.00 0.00 H new ATOM 0 HA2 GLY A 13 -5.558 -4.613 0.427 1.00 0.00 H new ATOM 0 HA3 GLY A 13 -4.537 -3.384 1.146 1.00 0.00 H new ATOM 200 N TYR A 14 -7.110 -2.665 1.459 1.00 0.00 N ATOM 201 CA TYR A 14 -8.333 -1.884 1.581 1.00 0.00 C ATOM 202 C TYR A 14 -8.023 -0.444 1.974 1.00 0.00 C ATOM 203 O TYR A 14 -6.873 -0.095 2.226 1.00 0.00 O ATOM 204 CB TYR A 14 -9.282 -2.533 2.590 1.00 0.00 C ATOM 205 CG TYR A 14 -8.650 -2.834 3.930 1.00 0.00 C ATOM 206 CD1 TYR A 14 -8.269 -4.126 4.265 1.00 0.00 C ATOM 207 CD2 TYR A 14 -8.442 -1.828 4.860 1.00 0.00 C ATOM 208 CE1 TYR A 14 -7.701 -4.405 5.493 1.00 0.00 C ATOM 209 CE2 TYR A 14 -7.872 -2.097 6.086 1.00 0.00 C ATOM 210 CZ TYR A 14 -7.504 -3.387 6.399 1.00 0.00 C ATOM 211 OH TYR A 14 -6.939 -3.656 7.622 1.00 0.00 O ATOM 0 H TYR A 14 -6.878 -3.218 2.284 1.00 0.00 H new ATOM 0 HA TYR A 14 -8.826 -1.865 0.609 1.00 0.00 H new ATOM 0 HB2 TYR A 14 -10.137 -1.874 2.744 1.00 0.00 H new ATOM 0 HB3 TYR A 14 -9.667 -3.460 2.166 1.00 0.00 H new ATOM 0 HD1 TYR A 14 -8.419 -4.926 3.555 1.00 0.00 H new ATOM 0 HD2 TYR A 14 -8.731 -0.816 4.620 1.00 0.00 H new ATOM 0 HE1 TYR A 14 -7.413 -5.416 5.741 1.00 0.00 H new ATOM 0 HE2 TYR A 14 -7.715 -1.300 6.798 1.00 0.00 H new ATOM 0 HH TYR A 14 -6.127 -4.190 7.497 1.00 0.00 H new ATOM 221 N CYS A 15 -9.050 0.384 2.051 1.00 0.00 N ATOM 222 CA CYS A 15 -8.852 1.812 2.237 1.00 0.00 C ATOM 223 C CYS A 15 -9.520 2.317 3.506 1.00 0.00 C ATOM 224 O CYS A 15 -10.691 2.696 3.491 1.00 0.00 O ATOM 225 CB CYS A 15 -9.399 2.571 1.033 1.00 0.00 C ATOM 226 SG CYS A 15 -8.610 2.132 -0.548 1.00 0.00 S ATOM 0 H CYS A 15 -10.026 0.094 1.988 1.00 0.00 H new ATOM 0 HA CYS A 15 -7.780 1.987 2.332 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -10.470 2.384 0.956 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -9.274 3.640 1.204 1.00 0.00 H new ATOM 231 N ILE A 16 -8.778 2.319 4.601 1.00 0.00 N ATOM 232 CA ILE A 16 -9.270 2.882 5.846 1.00 0.00 C ATOM 233 C ILE A 16 -8.846 4.334 5.947 1.00 0.00 C ATOM 234 O ILE A 16 -8.074 4.802 5.113 1.00 0.00 O ATOM 235 CB ILE A 16 -8.789 2.105 7.086 1.00 0.00 C ATOM 236 CG1 ILE A 16 -7.259 2.026 7.113 1.00 0.00 C ATOM 237 CG2 ILE A 16 -9.420 0.723 7.108 1.00 0.00 C ATOM 238 CD1 ILE A 16 -6.706 1.133 8.205 1.00 0.00 C ATOM 0 H ILE A 16 -7.834 1.937 4.652 1.00 0.00 H new ATOM 0 HA ILE A 16 -10.357 2.805 5.829 1.00 0.00 H new ATOM 0 HB ILE A 16 -9.104 2.636 7.984 1.00 0.00 H new ATOM 0 HG12 ILE A 16 -6.907 1.662 6.148 1.00 0.00 H new ATOM 0 HG13 ILE A 16 -6.856 3.031 7.241 1.00 0.00 H new ATOM 0 HG21 ILE A 16 -9.075 0.180 7.988 1.00 0.00 H new ATOM 0 HG22 ILE A 16 -10.505 0.819 7.143 1.00 0.00 H new ATOM 0 HG23 ILE A 16 -9.133 0.178 6.209 1.00 0.00 H new ATOM 0 HD11 ILE A 16 -5.617 1.131 8.157 1.00 0.00 H new ATOM 0 HD12 ILE A 16 -7.025 1.507 9.178 1.00 0.00 H new ATOM 0 HD13 ILE A 16 -7.077 0.117 8.067 1.00 0.00 H new ATOM 250 N ARG A 17 -9.326 5.039 6.948 1.00 0.00 N ATOM 251 CA ARG A 17 -9.045 6.459 7.070 1.00 0.00 C ATOM 252 C ARG A 17 -7.547 6.730 7.247 1.00 0.00 C ATOM 253 O ARG A 17 -6.992 7.614 6.605 1.00 0.00 O ATOM 254 CB ARG A 17 -9.826 7.057 8.242 1.00 0.00 C ATOM 255 CG ARG A 17 -9.486 8.511 8.531 1.00 0.00 C ATOM 256 CD ARG A 17 -10.239 9.021 9.748 1.00 0.00 C ATOM 257 NE ARG A 17 -9.924 8.249 10.952 1.00 0.00 N ATOM 258 CZ ARG A 17 -10.449 8.489 12.153 1.00 0.00 C ATOM 259 NH1 ARG A 17 -11.288 9.502 12.329 1.00 0.00 N ATOM 260 NH2 ARG A 17 -10.120 7.719 13.184 1.00 0.00 N ATOM 0 H ARG A 17 -9.912 4.656 7.690 1.00 0.00 H new ATOM 0 HA ARG A 17 -9.363 6.936 6.143 1.00 0.00 H new ATOM 0 HB2 ARG A 17 -10.893 6.978 8.033 1.00 0.00 H new ATOM 0 HB3 ARG A 17 -9.632 6.464 9.136 1.00 0.00 H new ATOM 0 HG2 ARG A 17 -8.413 8.610 8.696 1.00 0.00 H new ATOM 0 HG3 ARG A 17 -9.733 9.124 7.664 1.00 0.00 H new ATOM 0 HD2 ARG A 17 -9.991 10.069 9.914 1.00 0.00 H new ATOM 0 HD3 ARG A 17 -11.311 8.973 9.557 1.00 0.00 H new ATOM 0 HE ARG A 17 -9.261 7.479 10.866 1.00 0.00 H new ATOM 0 HH11 ARG A 17 -11.535 10.103 11.542 1.00 0.00 H new ATOM 0 HH12 ARG A 17 -11.686 9.680 13.251 1.00 0.00 H new ATOM 0 HH21 ARG A 17 -9.467 6.946 13.055 1.00 0.00 H new ATOM 0 HH22 ARG A 17 -10.520 7.901 14.104 1.00 0.00 H new ATOM 274 N SER A 18 -6.881 5.958 8.092 1.00 0.00 N ATOM 275 CA SER A 18 -5.517 6.295 8.457 1.00 0.00 C ATOM 276 C SER A 18 -4.628 5.065 8.536 1.00 0.00 C ATOM 277 O SER A 18 -5.065 3.937 8.314 1.00 0.00 O ATOM 278 CB SER A 18 -5.506 7.039 9.794 1.00 0.00 C ATOM 279 OG SER A 18 -4.252 7.660 10.030 1.00 0.00 O ATOM 0 H SER A 18 -7.253 5.114 8.528 1.00 0.00 H new ATOM 0 HA SER A 18 -5.114 6.939 7.675 1.00 0.00 H new ATOM 0 HB2 SER A 18 -6.294 7.792 9.799 1.00 0.00 H new ATOM 0 HB3 SER A 18 -5.726 6.342 10.602 1.00 0.00 H new ATOM 0 HG SER A 18 -4.276 8.129 10.890 1.00 0.00 H new ATOM 285 N LYS A 19 -3.380 5.317 8.898 1.00 0.00 N ATOM 286 CA LYS A 19 -2.326 4.317 8.915 1.00 0.00 C ATOM 287 C LYS A 19 -2.419 3.429 10.146 1.00 0.00 C ATOM 288 O LYS A 19 -1.472 2.719 10.488 1.00 0.00 O ATOM 289 CB LYS A 19 -0.988 5.036 8.895 1.00 0.00 C ATOM 290 CG LYS A 19 -0.864 6.011 7.741 1.00 0.00 C ATOM 291 CD LYS A 19 0.007 7.189 8.113 1.00 0.00 C ATOM 292 CE LYS A 19 -0.738 8.180 8.994 1.00 0.00 C ATOM 293 NZ LYS A 19 0.109 9.346 9.355 1.00 0.00 N ATOM 0 H LYS A 19 -3.066 6.241 9.194 1.00 0.00 H new ATOM 0 HA LYS A 19 -2.431 3.674 8.041 1.00 0.00 H new ATOM 0 HB2 LYS A 19 -0.855 5.573 9.834 1.00 0.00 H new ATOM 0 HB3 LYS A 19 -0.186 4.301 8.831 1.00 0.00 H new ATOM 0 HG2 LYS A 19 -0.441 5.502 6.875 1.00 0.00 H new ATOM 0 HG3 LYS A 19 -1.854 6.364 7.452 1.00 0.00 H new ATOM 0 HD2 LYS A 19 0.896 6.835 8.634 1.00 0.00 H new ATOM 0 HD3 LYS A 19 0.348 7.691 7.207 1.00 0.00 H new ATOM 0 HE2 LYS A 19 -1.631 8.527 8.475 1.00 0.00 H new ATOM 0 HE3 LYS A 19 -1.072 7.679 9.902 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 -0.435 9.998 9.956 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 0.949 9.018 9.873 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 0.407 9.840 8.490 1.00 0.00 H new ATOM 307 N VAL A 20 -3.565 3.481 10.803 1.00 0.00 N ATOM 308 CA VAL A 20 -3.855 2.630 11.968 1.00 0.00 C ATOM 309 C VAL A 20 -4.037 1.157 11.556 1.00 0.00 C ATOM 310 O VAL A 20 -4.862 0.436 12.117 1.00 0.00 O ATOM 311 CB VAL A 20 -5.119 3.104 12.725 1.00 0.00 C ATOM 312 CG1 VAL A 20 -5.136 2.557 14.148 1.00 0.00 C ATOM 313 CG2 VAL A 20 -5.213 4.618 12.734 1.00 0.00 C ATOM 0 H VAL A 20 -4.327 4.111 10.552 1.00 0.00 H new ATOM 0 HA VAL A 20 -2.995 2.714 12.632 1.00 0.00 H new ATOM 0 HB VAL A 20 -5.990 2.714 12.198 1.00 0.00 H new ATOM 0 HG11 VAL A 20 -6.034 2.903 14.660 1.00 0.00 H new ATOM 0 HG12 VAL A 20 -5.132 1.467 14.119 1.00 0.00 H new ATOM 0 HG13 VAL A 20 -4.254 2.909 14.683 1.00 0.00 H new ATOM 0 HG21 VAL A 20 -6.110 4.924 13.272 1.00 0.00 H new ATOM 0 HG22 VAL A 20 -4.335 5.034 13.227 1.00 0.00 H new ATOM 0 HG23 VAL A 20 -5.262 4.986 11.709 1.00 0.00 H new ATOM 323 N CYS A 21 -3.290 0.734 10.548 1.00 0.00 N ATOM 324 CA CYS A 21 -3.382 -0.616 10.016 1.00 0.00 C ATOM 325 C CYS A 21 -3.101 -1.669 11.089 1.00 0.00 C ATOM 326 O CYS A 21 -2.144 -1.548 11.860 1.00 0.00 O ATOM 327 CB CYS A 21 -2.379 -0.764 8.876 1.00 0.00 C ATOM 328 SG CYS A 21 -2.484 0.565 7.637 1.00 0.00 S ATOM 0 H CYS A 21 -2.601 1.319 10.075 1.00 0.00 H new ATOM 0 HA CYS A 21 -4.398 -0.777 9.656 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -1.371 -0.784 9.290 1.00 0.00 H new ATOM 0 HB3 CYS A 21 -2.541 -1.723 8.383 1.00 0.00 H new ATOM 333 N PRO A 22 -3.951 -2.710 11.154 1.00 0.00 N ATOM 334 CA PRO A 22 -3.748 -3.861 12.042 1.00 0.00 C ATOM 335 C PRO A 22 -2.563 -4.703 11.580 1.00 0.00 C ATOM 336 O PRO A 22 -1.844 -4.314 10.667 1.00 0.00 O ATOM 337 CB PRO A 22 -5.054 -4.648 11.917 1.00 0.00 C ATOM 338 CG PRO A 22 -5.602 -4.270 10.587 1.00 0.00 C ATOM 339 CD PRO A 22 -5.183 -2.846 10.354 1.00 0.00 C ATOM 0 HA PRO A 22 -3.525 -3.568 13.068 1.00 0.00 H new ATOM 0 HB2 PRO A 22 -4.876 -5.722 11.981 1.00 0.00 H new ATOM 0 HB3 PRO A 22 -5.748 -4.392 12.718 1.00 0.00 H new ATOM 0 HG2 PRO A 22 -5.214 -4.923 9.806 1.00 0.00 H new ATOM 0 HG3 PRO A 22 -6.688 -4.364 10.572 1.00 0.00 H new ATOM 0 HD2 PRO A 22 -4.998 -2.650 9.298 1.00 0.00 H new ATOM 0 HD3 PRO A 22 -5.951 -2.144 10.679 1.00 0.00 H new ATOM 347 N LYS A 23 -2.332 -5.834 12.219 1.00 0.00 N ATOM 348 CA LYS A 23 -1.223 -6.685 11.846 1.00 0.00 C ATOM 349 C LYS A 23 -1.726 -8.019 11.297 1.00 0.00 C ATOM 350 O LYS A 23 -2.727 -8.551 11.775 1.00 0.00 O ATOM 351 CB LYS A 23 -0.295 -6.868 13.063 1.00 0.00 C ATOM 352 CG LYS A 23 0.475 -8.179 13.098 1.00 0.00 C ATOM 353 CD LYS A 23 -0.348 -9.277 13.749 1.00 0.00 C ATOM 354 CE LYS A 23 0.284 -10.644 13.557 1.00 0.00 C ATOM 355 NZ LYS A 23 -0.525 -11.723 14.179 1.00 0.00 N ATOM 0 H LYS A 23 -2.895 -6.182 12.995 1.00 0.00 H new ATOM 0 HA LYS A 23 -0.649 -6.216 11.047 1.00 0.00 H new ATOM 0 HB2 LYS A 23 0.419 -6.045 13.082 1.00 0.00 H new ATOM 0 HB3 LYS A 23 -0.893 -6.792 13.971 1.00 0.00 H new ATOM 0 HG2 LYS A 23 0.744 -8.474 12.084 1.00 0.00 H new ATOM 0 HG3 LYS A 23 1.406 -8.043 13.648 1.00 0.00 H new ATOM 0 HD2 LYS A 23 -0.451 -9.071 14.814 1.00 0.00 H new ATOM 0 HD3 LYS A 23 -1.352 -9.278 13.326 1.00 0.00 H new ATOM 0 HE2 LYS A 23 0.398 -10.844 12.492 1.00 0.00 H new ATOM 0 HE3 LYS A 23 1.284 -10.645 13.990 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 -0.058 -12.640 14.025 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 -0.613 -11.546 15.200 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 -1.471 -11.740 13.748 1.00 0.00 H new ATOM 369 N PRO A 24 -1.047 -8.571 10.274 1.00 0.00 N ATOM 370 CA PRO A 24 0.014 -7.877 9.550 1.00 0.00 C ATOM 371 C PRO A 24 -0.533 -7.019 8.408 1.00 0.00 C ATOM 372 O PRO A 24 -0.907 -7.536 7.358 1.00 0.00 O ATOM 373 CB PRO A 24 0.848 -9.035 9.015 1.00 0.00 C ATOM 374 CG PRO A 24 -0.136 -10.126 8.762 1.00 0.00 C ATOM 375 CD PRO A 24 -1.277 -9.917 9.729 1.00 0.00 C ATOM 0 HA PRO A 24 0.571 -7.178 10.174 1.00 0.00 H new ATOM 0 HB2 PRO A 24 1.373 -8.756 8.101 1.00 0.00 H new ATOM 0 HB3 PRO A 24 1.605 -9.344 9.736 1.00 0.00 H new ATOM 0 HG2 PRO A 24 -0.491 -10.095 7.732 1.00 0.00 H new ATOM 0 HG3 PRO A 24 0.323 -11.103 8.911 1.00 0.00 H new ATOM 0 HD2 PRO A 24 -2.242 -9.983 9.226 1.00 0.00 H new ATOM 0 HD3 PRO A 24 -1.275 -10.671 10.516 1.00 0.00 H new ATOM 383 N PHE A 25 -0.556 -5.715 8.600 1.00 0.00 N ATOM 384 CA PHE A 25 -1.010 -4.796 7.564 1.00 0.00 C ATOM 385 C PHE A 25 -0.132 -3.558 7.558 1.00 0.00 C ATOM 386 O PHE A 25 0.258 -3.057 8.614 1.00 0.00 O ATOM 387 CB PHE A 25 -2.481 -4.400 7.776 1.00 0.00 C ATOM 388 CG PHE A 25 -3.462 -5.491 7.461 1.00 0.00 C ATOM 389 CD1 PHE A 25 -3.645 -6.554 8.331 1.00 0.00 C ATOM 390 CD2 PHE A 25 -4.200 -5.451 6.293 1.00 0.00 C ATOM 391 CE1 PHE A 25 -4.543 -7.558 8.036 1.00 0.00 C ATOM 392 CE2 PHE A 25 -5.099 -6.452 5.995 1.00 0.00 C ATOM 393 CZ PHE A 25 -5.269 -7.506 6.865 1.00 0.00 C ATOM 0 H PHE A 25 -0.265 -5.262 9.466 1.00 0.00 H new ATOM 0 HA PHE A 25 -0.934 -5.301 6.601 1.00 0.00 H new ATOM 0 HB2 PHE A 25 -2.617 -4.092 8.813 1.00 0.00 H new ATOM 0 HB3 PHE A 25 -2.706 -3.534 7.154 1.00 0.00 H new ATOM 0 HD1 PHE A 25 -3.078 -6.597 9.250 1.00 0.00 H new ATOM 0 HD2 PHE A 25 -4.071 -4.627 5.607 1.00 0.00 H new ATOM 0 HE1 PHE A 25 -4.677 -8.383 8.720 1.00 0.00 H new ATOM 0 HE2 PHE A 25 -5.670 -6.410 5.079 1.00 0.00 H new ATOM 0 HZ PHE A 25 -5.971 -8.292 6.630 1.00 0.00 H new ATOM 403 N ALA A 26 0.191 -3.072 6.377 1.00 0.00 N ATOM 404 CA ALA A 26 1.047 -1.907 6.258 1.00 0.00 C ATOM 405 C ALA A 26 0.327 -0.772 5.555 1.00 0.00 C ATOM 406 O ALA A 26 -0.395 -0.994 4.577 1.00 0.00 O ATOM 407 CB ALA A 26 2.332 -2.251 5.520 1.00 0.00 C ATOM 0 H ALA A 26 -0.124 -3.463 5.489 1.00 0.00 H new ATOM 0 HA ALA A 26 1.303 -1.580 7.266 1.00 0.00 H new ATOM 0 HB1 ALA A 26 2.957 -1.361 5.444 1.00 0.00 H new ATOM 0 HB2 ALA A 26 2.869 -3.026 6.067 1.00 0.00 H new ATOM 0 HB3 ALA A 26 2.092 -2.613 4.520 1.00 0.00 H new ATOM 413 N ALA A 27 0.496 0.430 6.098 1.00 0.00 N ATOM 414 CA ALA A 27 0.018 1.644 5.470 1.00 0.00 C ATOM 415 C ALA A 27 0.709 1.860 4.133 1.00 0.00 C ATOM 416 O ALA A 27 1.815 2.403 4.068 1.00 0.00 O ATOM 417 CB ALA A 27 0.271 2.825 6.390 1.00 0.00 C ATOM 0 H ALA A 27 0.970 0.583 6.988 1.00 0.00 H new ATOM 0 HA ALA A 27 -1.053 1.552 5.290 1.00 0.00 H new ATOM 0 HB1 ALA A 27 -0.089 3.739 5.917 1.00 0.00 H new ATOM 0 HB2 ALA A 27 -0.256 2.672 7.332 1.00 0.00 H new ATOM 0 HB3 ALA A 27 1.340 2.913 6.583 1.00 0.00 H new ATOM 423 N PHE A 28 0.055 1.439 3.070 1.00 0.00 N ATOM 424 CA PHE A 28 0.622 1.527 1.747 1.00 0.00 C ATOM 425 C PHE A 28 0.098 2.771 1.051 1.00 0.00 C ATOM 426 O PHE A 28 -0.930 2.737 0.369 1.00 0.00 O ATOM 427 CB PHE A 28 0.291 0.259 0.952 1.00 0.00 C ATOM 428 CG PHE A 28 1.500 -0.532 0.558 1.00 0.00 C ATOM 429 CD1 PHE A 28 2.562 0.075 -0.091 1.00 0.00 C ATOM 430 CD2 PHE A 28 1.574 -1.883 0.839 1.00 0.00 C ATOM 431 CE1 PHE A 28 3.674 -0.653 -0.450 1.00 0.00 C ATOM 432 CE2 PHE A 28 2.683 -2.617 0.481 1.00 0.00 C ATOM 433 CZ PHE A 28 3.737 -2.000 -0.164 1.00 0.00 C ATOM 0 H PHE A 28 -0.879 1.029 3.102 1.00 0.00 H new ATOM 0 HA PHE A 28 1.707 1.606 1.815 1.00 0.00 H new ATOM 0 HB2 PHE A 28 -0.368 -0.372 1.548 1.00 0.00 H new ATOM 0 HB3 PHE A 28 -0.260 0.537 0.054 1.00 0.00 H new ATOM 0 HD1 PHE A 28 2.518 1.130 -0.318 1.00 0.00 H new ATOM 0 HD2 PHE A 28 0.753 -2.369 1.345 1.00 0.00 H new ATOM 0 HE1 PHE A 28 4.497 -0.169 -0.955 1.00 0.00 H new ATOM 0 HE2 PHE A 28 2.728 -3.673 0.704 1.00 0.00 H new ATOM 0 HZ PHE A 28 4.609 -2.572 -0.444 1.00 0.00 H new ATOM 443 N GLY A 29 0.813 3.872 1.263 1.00 0.00 N ATOM 444 CA GLY A 29 0.469 5.140 0.650 1.00 0.00 C ATOM 445 C GLY A 29 -0.993 5.493 0.799 1.00 0.00 C ATOM 446 O GLY A 29 -1.590 5.307 1.861 1.00 0.00 O ATOM 0 H GLY A 29 1.639 3.906 1.860 1.00 0.00 H new ATOM 0 HA2 GLY A 29 1.074 5.929 1.097 1.00 0.00 H new ATOM 0 HA3 GLY A 29 0.722 5.105 -0.410 1.00 0.00 H new ATOM 450 N THR A 30 -1.569 5.991 -0.278 1.00 0.00 N ATOM 451 CA THR A 30 -2.968 6.364 -0.305 1.00 0.00 C ATOM 452 C THR A 30 -3.585 5.908 -1.620 1.00 0.00 C ATOM 453 O THR A 30 -2.997 6.091 -2.687 1.00 0.00 O ATOM 454 CB THR A 30 -3.136 7.889 -0.162 1.00 0.00 C ATOM 455 OG1 THR A 30 -2.465 8.561 -1.238 1.00 0.00 O ATOM 456 CG2 THR A 30 -2.573 8.380 1.163 1.00 0.00 C ATOM 0 H THR A 30 -1.079 6.148 -1.159 1.00 0.00 H new ATOM 0 HA THR A 30 -3.471 5.882 0.533 1.00 0.00 H new ATOM 0 HB THR A 30 -4.202 8.113 -0.194 1.00 0.00 H new ATOM 0 HG1 THR A 30 -2.578 9.529 -1.140 1.00 0.00 H new ATOM 0 HG21 THR A 30 -2.705 9.459 1.237 1.00 0.00 H new ATOM 0 HG22 THR A 30 -3.099 7.893 1.984 1.00 0.00 H new ATOM 0 HG23 THR A 30 -1.511 8.140 1.219 1.00 0.00 H new ATOM 464 N CYS A 31 -4.761 5.315 -1.547 1.00 0.00 N ATOM 465 CA CYS A 31 -5.396 4.750 -2.728 1.00 0.00 C ATOM 466 C CYS A 31 -6.209 5.788 -3.480 1.00 0.00 C ATOM 467 O CYS A 31 -5.830 6.216 -4.569 1.00 0.00 O ATOM 468 CB CYS A 31 -6.271 3.566 -2.338 1.00 0.00 C ATOM 469 SG CYS A 31 -7.420 3.911 -0.967 1.00 0.00 S ATOM 0 H CYS A 31 -5.297 5.211 -0.686 1.00 0.00 H new ATOM 0 HA CYS A 31 -4.608 4.405 -3.397 1.00 0.00 H new ATOM 0 HB2 CYS A 31 -6.846 3.250 -3.209 1.00 0.00 H new ATOM 0 HB3 CYS A 31 -5.630 2.730 -2.059 1.00 0.00 H new ATOM 474 N SER A 32 -7.315 6.200 -2.900 1.00 0.00 N ATOM 475 CA SER A 32 -8.219 7.103 -3.571 1.00 0.00 C ATOM 476 C SER A 32 -7.987 8.535 -3.121 1.00 0.00 C ATOM 477 O SER A 32 -7.413 9.343 -3.853 1.00 0.00 O ATOM 478 CB SER A 32 -9.644 6.652 -3.275 1.00 0.00 C ATOM 479 OG SER A 32 -9.761 6.198 -1.934 1.00 0.00 O ATOM 0 H SER A 32 -7.609 5.922 -1.963 1.00 0.00 H new ATOM 0 HA SER A 32 -8.043 7.079 -4.646 1.00 0.00 H new ATOM 0 HB2 SER A 32 -10.335 7.478 -3.446 1.00 0.00 H new ATOM 0 HB3 SER A 32 -9.927 5.853 -3.960 1.00 0.00 H new ATOM 0 HG SER A 32 -10.253 5.351 -1.917 1.00 0.00 H new ATOM 485 N TRP A 33 -8.423 8.844 -1.918 1.00 0.00 N ATOM 486 CA TRP A 33 -8.121 10.122 -1.310 1.00 0.00 C ATOM 487 C TRP A 33 -6.887 9.956 -0.439 1.00 0.00 C ATOM 488 O TRP A 33 -6.674 8.885 0.124 1.00 0.00 O ATOM 489 CB TRP A 33 -9.305 10.625 -0.470 1.00 0.00 C ATOM 490 CG TRP A 33 -10.654 10.219 -0.999 1.00 0.00 C ATOM 491 CD1 TRP A 33 -11.656 9.632 -0.286 1.00 0.00 C ATOM 492 CD2 TRP A 33 -11.148 10.350 -2.342 1.00 0.00 C ATOM 493 NE1 TRP A 33 -12.732 9.386 -1.091 1.00 0.00 N ATOM 494 CE2 TRP A 33 -12.449 9.816 -2.355 1.00 0.00 C ATOM 495 CE3 TRP A 33 -10.622 10.861 -3.532 1.00 0.00 C ATOM 496 CZ2 TRP A 33 -13.228 9.775 -3.502 1.00 0.00 C ATOM 497 CZ3 TRP A 33 -11.400 10.822 -4.674 1.00 0.00 C ATOM 498 CH2 TRP A 33 -12.688 10.281 -4.651 1.00 0.00 C ATOM 0 H TRP A 33 -8.990 8.224 -1.340 1.00 0.00 H new ATOM 0 HA TRP A 33 -7.935 10.862 -2.089 1.00 0.00 H new ATOM 0 HB2 TRP A 33 -9.199 10.250 0.548 1.00 0.00 H new ATOM 0 HB3 TRP A 33 -9.261 11.713 -0.415 1.00 0.00 H new ATOM 0 HD1 TRP A 33 -11.607 9.395 0.766 1.00 0.00 H new ATOM 0 HE1 TRP A 33 -13.606 8.951 -0.795 1.00 0.00 H new ATOM 0 HE3 TRP A 33 -9.626 11.279 -3.559 1.00 0.00 H new ATOM 0 HZ2 TRP A 33 -14.224 9.359 -3.488 1.00 0.00 H new ATOM 0 HZ3 TRP A 33 -11.006 11.216 -5.599 1.00 0.00 H new ATOM 0 HH2 TRP A 33 -13.269 10.262 -5.561 1.00 0.00 H new ATOM 509 N ARG A 34 -6.078 10.999 -0.328 1.00 0.00 N ATOM 510 CA ARG A 34 -4.939 10.980 0.586 1.00 0.00 C ATOM 511 C ARG A 34 -5.454 10.862 2.010 1.00 0.00 C ATOM 512 O ARG A 34 -4.789 10.334 2.901 1.00 0.00 O ATOM 513 CB ARG A 34 -4.102 12.253 0.414 1.00 0.00 C ATOM 514 CG ARG A 34 -2.859 12.321 1.292 1.00 0.00 C ATOM 515 CD ARG A 34 -3.161 12.822 2.699 1.00 0.00 C ATOM 516 NE ARG A 34 -3.910 14.075 2.692 1.00 0.00 N ATOM 517 CZ ARG A 34 -4.616 14.524 3.727 1.00 0.00 C ATOM 518 NH1 ARG A 34 -4.609 13.861 4.878 1.00 0.00 N ATOM 519 NH2 ARG A 34 -5.314 15.646 3.613 1.00 0.00 N ATOM 0 H ARG A 34 -6.185 11.866 -0.855 1.00 0.00 H new ATOM 0 HA ARG A 34 -4.300 10.126 0.363 1.00 0.00 H new ATOM 0 HB2 ARG A 34 -3.798 12.333 -0.630 1.00 0.00 H new ATOM 0 HB3 ARG A 34 -4.731 13.117 0.630 1.00 0.00 H new ATOM 0 HG2 ARG A 34 -2.407 11.331 1.352 1.00 0.00 H new ATOM 0 HG3 ARG A 34 -2.125 12.979 0.826 1.00 0.00 H new ATOM 0 HD2 ARG A 34 -3.730 12.064 3.238 1.00 0.00 H new ATOM 0 HD3 ARG A 34 -2.226 12.963 3.241 1.00 0.00 H new ATOM 0 HE ARG A 34 -3.891 14.640 1.843 1.00 0.00 H new ATOM 0 HH11 ARG A 34 -4.062 13.005 4.970 1.00 0.00 H new ATOM 0 HH12 ARG A 34 -5.151 14.208 5.669 1.00 0.00 H new ATOM 0 HH21 ARG A 34 -5.309 16.163 2.734 1.00 0.00 H new ATOM 0 HH22 ARG A 34 -5.856 15.992 4.405 1.00 0.00 H new ATOM 533 N GLN A 35 -6.660 11.373 2.190 1.00 0.00 N ATOM 534 CA GLN A 35 -7.381 11.311 3.458 1.00 0.00 C ATOM 535 C GLN A 35 -7.455 9.893 4.010 1.00 0.00 C ATOM 536 O GLN A 35 -7.666 9.707 5.202 1.00 0.00 O ATOM 537 CB GLN A 35 -8.800 11.836 3.275 1.00 0.00 C ATOM 538 CG GLN A 35 -8.859 13.191 2.604 1.00 0.00 C ATOM 539 CD GLN A 35 -10.243 13.809 2.640 1.00 0.00 C ATOM 540 OE1 GLN A 35 -11.271 12.976 2.648 1.00 0.00 O flip ATOM 541 NE2 GLN A 35 -10.387 15.031 2.658 1.00 0.00 N flip ATOM 0 H GLN A 35 -7.177 11.850 1.451 1.00 0.00 H new ATOM 0 HA GLN A 35 -6.830 11.928 4.168 1.00 0.00 H new ATOM 0 HB2 GLN A 35 -9.370 11.121 2.683 1.00 0.00 H new ATOM 0 HB3 GLN A 35 -9.284 11.900 4.250 1.00 0.00 H new ATOM 0 HG2 GLN A 35 -8.154 13.863 3.093 1.00 0.00 H new ATOM 0 HG3 GLN A 35 -8.538 13.091 1.567 1.00 0.00 H new ATOM 0 HE21 GLN A 35 -9.570 15.641 2.651 1.00 0.00 H new ATOM 0 HE22 GLN A 35 -11.324 15.434 2.680 1.00 0.00 H new ATOM 550 N LYS A 36 -7.307 8.908 3.138 1.00 0.00 N ATOM 551 CA LYS A 36 -7.343 7.506 3.546 1.00 0.00 C ATOM 552 C LYS A 36 -6.111 6.741 3.072 1.00 0.00 C ATOM 553 O LYS A 36 -5.528 7.047 2.032 1.00 0.00 O ATOM 554 CB LYS A 36 -8.618 6.827 3.046 1.00 0.00 C ATOM 555 CG LYS A 36 -8.975 7.126 1.601 1.00 0.00 C ATOM 556 CD LYS A 36 -10.482 7.200 1.404 1.00 0.00 C ATOM 557 CE LYS A 36 -11.189 5.868 1.626 1.00 0.00 C ATOM 558 NZ LYS A 36 -11.214 5.446 3.052 1.00 0.00 N ATOM 0 H LYS A 36 -7.160 9.051 2.139 1.00 0.00 H new ATOM 0 HA LYS A 36 -7.341 7.489 4.636 1.00 0.00 H new ATOM 0 HB2 LYS A 36 -8.508 5.749 3.163 1.00 0.00 H new ATOM 0 HB3 LYS A 36 -9.449 7.133 3.681 1.00 0.00 H new ATOM 0 HG2 LYS A 36 -8.521 8.070 1.301 1.00 0.00 H new ATOM 0 HG3 LYS A 36 -8.560 6.353 0.955 1.00 0.00 H new ATOM 0 HD2 LYS A 36 -10.894 7.940 2.090 1.00 0.00 H new ATOM 0 HD3 LYS A 36 -10.692 7.550 0.393 1.00 0.00 H new ATOM 0 HE2 LYS A 36 -12.212 5.942 1.258 1.00 0.00 H new ATOM 0 HE3 LYS A 36 -10.693 5.098 1.035 1.00 0.00 H new ATOM 0 HZ1 LYS A 36 -12.114 4.967 3.257 1.00 0.00 H new ATOM 0 HZ2 LYS A 36 -10.425 4.793 3.235 1.00 0.00 H new ATOM 0 HZ3 LYS A 36 -11.120 6.282 3.663 1.00 0.00 H new ATOM 572 N THR A 37 -5.743 5.733 3.847 1.00 0.00 N ATOM 573 CA THR A 37 -4.553 4.937 3.598 1.00 0.00 C ATOM 574 C THR A 37 -4.932 3.590 2.980 1.00 0.00 C ATOM 575 O THR A 37 -6.018 3.068 3.247 1.00 0.00 O ATOM 576 CB THR A 37 -3.804 4.697 4.925 1.00 0.00 C ATOM 577 OG1 THR A 37 -3.573 5.950 5.583 1.00 0.00 O ATOM 578 CG2 THR A 37 -2.477 3.993 4.696 1.00 0.00 C ATOM 0 H THR A 37 -6.266 5.443 4.673 1.00 0.00 H new ATOM 0 HA THR A 37 -3.910 5.477 2.903 1.00 0.00 H new ATOM 0 HB THR A 37 -4.426 4.056 5.550 1.00 0.00 H new ATOM 0 HG1 THR A 37 -2.651 6.240 5.421 1.00 0.00 H new ATOM 0 HG21 THR A 37 -1.976 3.840 5.652 1.00 0.00 H new ATOM 0 HG22 THR A 37 -2.654 3.028 4.221 1.00 0.00 H new ATOM 0 HG23 THR A 37 -1.847 4.605 4.050 1.00 0.00 H new ATOM 586 N CYS A 38 -4.053 3.034 2.154 1.00 0.00 N ATOM 587 CA CYS A 38 -4.296 1.727 1.569 1.00 0.00 C ATOM 588 C CYS A 38 -3.574 0.667 2.394 1.00 0.00 C ATOM 589 O CYS A 38 -2.355 0.661 2.464 1.00 0.00 O ATOM 590 CB CYS A 38 -3.810 1.706 0.120 1.00 0.00 C ATOM 591 SG CYS A 38 -4.416 0.298 -0.852 1.00 0.00 S ATOM 0 H CYS A 38 -3.172 3.467 1.877 1.00 0.00 H new ATOM 0 HA CYS A 38 -5.365 1.514 1.574 1.00 0.00 H new ATOM 0 HB2 CYS A 38 -4.120 2.630 -0.368 1.00 0.00 H new ATOM 0 HB3 CYS A 38 -2.720 1.693 0.115 1.00 0.00 H new ATOM 596 N CYS A 39 -4.320 -0.211 3.037 1.00 0.00 N ATOM 597 CA CYS A 39 -3.729 -1.175 3.953 1.00 0.00 C ATOM 598 C CYS A 39 -3.928 -2.603 3.469 1.00 0.00 C ATOM 599 O CYS A 39 -5.050 -3.116 3.449 1.00 0.00 O ATOM 600 CB CYS A 39 -4.331 -1.006 5.345 1.00 0.00 C ATOM 601 SG CYS A 39 -3.984 0.615 6.104 1.00 0.00 S ATOM 0 H CYS A 39 -5.334 -0.279 2.944 1.00 0.00 H new ATOM 0 HA CYS A 39 -2.657 -0.984 3.994 1.00 0.00 H new ATOM 0 HB2 CYS A 39 -5.410 -1.144 5.283 1.00 0.00 H new ATOM 0 HB3 CYS A 39 -3.946 -1.791 5.995 1.00 0.00 H new ATOM 606 N VAL A 40 -2.834 -3.245 3.085 1.00 0.00 N ATOM 607 CA VAL A 40 -2.893 -4.617 2.600 1.00 0.00 C ATOM 608 C VAL A 40 -2.359 -5.581 3.647 1.00 0.00 C ATOM 609 O VAL A 40 -1.539 -5.205 4.492 1.00 0.00 O ATOM 610 CB VAL A 40 -2.101 -4.794 1.282 1.00 0.00 C ATOM 611 CG1 VAL A 40 -0.603 -4.722 1.517 1.00 0.00 C ATOM 612 CG2 VAL A 40 -2.485 -6.097 0.588 1.00 0.00 C ATOM 0 H VAL A 40 -1.898 -2.840 3.100 1.00 0.00 H new ATOM 0 HA VAL A 40 -3.941 -4.842 2.402 1.00 0.00 H new ATOM 0 HB VAL A 40 -2.368 -3.967 0.624 1.00 0.00 H new ATOM 0 HG11 VAL A 40 -0.079 -4.850 0.570 1.00 0.00 H new ATOM 0 HG12 VAL A 40 -0.348 -3.752 1.944 1.00 0.00 H new ATOM 0 HG13 VAL A 40 -0.304 -5.512 2.206 1.00 0.00 H new ATOM 0 HG21 VAL A 40 -1.915 -6.199 -0.336 1.00 0.00 H new ATOM 0 HG22 VAL A 40 -2.264 -6.938 1.245 1.00 0.00 H new ATOM 0 HG23 VAL A 40 -3.550 -6.086 0.358 1.00 0.00 H new ATOM 622 N ASP A 41 -2.862 -6.808 3.603 1.00 0.00 N ATOM 623 CA ASP A 41 -2.373 -7.885 4.452 1.00 0.00 C ATOM 624 C ASP A 41 -0.942 -8.215 4.066 1.00 0.00 C ATOM 625 O ASP A 41 -0.678 -9.044 3.191 1.00 0.00 O ATOM 626 CB ASP A 41 -3.284 -9.102 4.306 1.00 0.00 C ATOM 627 CG ASP A 41 -2.757 -10.357 4.975 1.00 0.00 C ATOM 628 OD1 ASP A 41 -2.553 -11.362 4.259 1.00 0.00 O ATOM 629 OD2 ASP A 41 -2.572 -10.360 6.210 1.00 0.00 O ATOM 0 H ASP A 41 -3.620 -7.084 2.978 1.00 0.00 H new ATOM 0 HA ASP A 41 -2.384 -7.577 5.498 1.00 0.00 H new ATOM 0 HB2 ASP A 41 -4.261 -8.863 4.726 1.00 0.00 H new ATOM 0 HB3 ASP A 41 -3.434 -9.305 3.246 1.00 0.00 H new ATOM 634 N THR A 42 -0.027 -7.530 4.713 1.00 0.00 N ATOM 635 CA THR A 42 1.366 -7.580 4.345 1.00 0.00 C ATOM 636 C THR A 42 2.071 -8.768 4.986 1.00 0.00 C ATOM 637 O THR A 42 2.689 -8.643 6.045 1.00 0.00 O ATOM 638 CB THR A 42 2.068 -6.269 4.769 1.00 0.00 C ATOM 639 OG1 THR A 42 1.659 -5.902 6.092 1.00 0.00 O ATOM 640 CG2 THR A 42 1.757 -5.133 3.801 1.00 0.00 C ATOM 0 H THR A 42 -0.229 -6.924 5.508 1.00 0.00 H new ATOM 0 HA THR A 42 1.422 -7.697 3.263 1.00 0.00 H new ATOM 0 HB THR A 42 3.144 -6.444 4.753 1.00 0.00 H new ATOM 0 HG1 THR A 42 1.782 -6.664 6.696 1.00 0.00 H new ATOM 0 HG21 THR A 42 2.266 -4.226 4.128 1.00 0.00 H new ATOM 0 HG22 THR A 42 2.101 -5.402 2.802 1.00 0.00 H new ATOM 0 HG23 THR A 42 0.681 -4.958 3.779 1.00 0.00 H new ATOM 648 N THR A 43 1.982 -9.923 4.337 1.00 0.00 N ATOM 649 CA THR A 43 2.724 -11.090 4.772 1.00 0.00 C ATOM 650 C THR A 43 3.778 -11.478 3.730 1.00 0.00 C ATOM 651 O THR A 43 4.969 -11.272 3.945 1.00 0.00 O ATOM 652 CB THR A 43 1.773 -12.274 5.080 1.00 0.00 C ATOM 653 OG1 THR A 43 2.466 -13.522 4.982 1.00 0.00 O ATOM 654 CG2 THR A 43 0.559 -12.268 4.156 1.00 0.00 C ATOM 0 H THR A 43 1.404 -10.072 3.510 1.00 0.00 H new ATOM 0 HA THR A 43 3.242 -10.839 5.697 1.00 0.00 H new ATOM 0 HB THR A 43 1.419 -12.152 6.103 1.00 0.00 H new ATOM 0 HG1 THR A 43 1.848 -14.256 5.182 1.00 0.00 H new ATOM 0 HG21 THR A 43 -0.087 -13.111 4.399 1.00 0.00 H new ATOM 0 HG22 THR A 43 0.006 -11.338 4.287 1.00 0.00 H new ATOM 0 HG23 THR A 43 0.889 -12.351 3.121 1.00 0.00 H new ATOM 662 N SER A 44 3.341 -12.073 2.624 1.00 0.00 N ATOM 663 CA SER A 44 4.180 -12.265 1.452 1.00 0.00 C ATOM 664 C SER A 44 3.908 -11.170 0.418 1.00 0.00 C ATOM 665 O SER A 44 4.827 -10.603 -0.174 1.00 0.00 O ATOM 666 CB SER A 44 3.919 -13.641 0.850 1.00 0.00 C ATOM 667 OG SER A 44 4.907 -13.984 -0.105 1.00 0.00 O ATOM 0 H SER A 44 2.393 -12.435 2.518 1.00 0.00 H new ATOM 0 HA SER A 44 5.226 -12.203 1.751 1.00 0.00 H new ATOM 0 HB2 SER A 44 3.902 -14.389 1.643 1.00 0.00 H new ATOM 0 HB3 SER A 44 2.936 -13.653 0.379 1.00 0.00 H new ATOM 0 HG SER A 44 4.713 -14.872 -0.472 1.00 0.00 H new ATOM 673 N ASP A 45 2.616 -10.881 0.231 1.00 0.00 N ATOM 674 CA ASP A 45 2.135 -9.949 -0.795 1.00 0.00 C ATOM 675 C ASP A 45 2.653 -8.538 -0.569 1.00 0.00 C ATOM 676 O ASP A 45 2.606 -7.698 -1.462 1.00 0.00 O ATOM 677 CB ASP A 45 0.604 -9.902 -0.784 1.00 0.00 C ATOM 678 CG ASP A 45 -0.032 -11.274 -0.815 1.00 0.00 C ATOM 679 OD1 ASP A 45 0.009 -11.973 0.219 1.00 0.00 O ATOM 680 OD2 ASP A 45 -0.597 -11.651 -1.864 1.00 0.00 O ATOM 0 H ASP A 45 1.869 -11.290 0.792 1.00 0.00 H new ATOM 0 HA ASP A 45 2.506 -10.312 -1.754 1.00 0.00 H new ATOM 0 HB2 ASP A 45 0.269 -9.373 0.108 1.00 0.00 H new ATOM 0 HB3 ASP A 45 0.258 -9.328 -1.644 1.00 0.00 H new ATOM 685 N PHE A 46 3.154 -8.301 0.633 1.00 0.00 N ATOM 686 CA PHE A 46 3.557 -6.974 1.088 1.00 0.00 C ATOM 687 C PHE A 46 4.596 -6.321 0.189 1.00 0.00 C ATOM 688 O PHE A 46 4.806 -5.116 0.242 1.00 0.00 O ATOM 689 CB PHE A 46 4.094 -7.072 2.494 1.00 0.00 C ATOM 690 CG PHE A 46 5.456 -7.660 2.574 1.00 0.00 C ATOM 691 CD1 PHE A 46 6.545 -6.896 2.910 1.00 0.00 C ATOM 692 CD2 PHE A 46 5.624 -8.987 2.310 1.00 0.00 C ATOM 693 CE1 PHE A 46 7.802 -7.460 2.983 1.00 0.00 C ATOM 694 CE2 PHE A 46 6.863 -9.572 2.375 1.00 0.00 C ATOM 695 CZ PHE A 46 7.963 -8.808 2.715 1.00 0.00 C ATOM 0 H PHE A 46 3.295 -9.032 1.331 1.00 0.00 H new ATOM 0 HA PHE A 46 2.670 -6.341 1.054 1.00 0.00 H new ATOM 0 HB2 PHE A 46 4.111 -6.076 2.937 1.00 0.00 H new ATOM 0 HB3 PHE A 46 3.412 -7.675 3.093 1.00 0.00 H new ATOM 0 HD1 PHE A 46 6.417 -5.844 3.119 1.00 0.00 H new ATOM 0 HD2 PHE A 46 4.767 -9.588 2.045 1.00 0.00 H new ATOM 0 HE1 PHE A 46 8.655 -6.853 3.248 1.00 0.00 H new ATOM 0 HE2 PHE A 46 6.978 -10.624 2.162 1.00 0.00 H new ATOM 0 HZ PHE A 46 8.942 -9.260 2.771 1.00 0.00 H new ATOM 705 N HIS A 47 5.237 -7.119 -0.634 1.00 0.00 N ATOM 706 CA HIS A 47 6.253 -6.630 -1.568 1.00 0.00 C ATOM 707 C HIS A 47 5.706 -5.576 -2.538 1.00 0.00 C ATOM 708 O HIS A 47 6.462 -5.042 -3.329 1.00 0.00 O ATOM 709 CB HIS A 47 6.875 -7.785 -2.345 1.00 0.00 C ATOM 710 CG HIS A 47 7.873 -8.563 -1.550 1.00 0.00 C ATOM 711 ND1 HIS A 47 9.092 -8.046 -1.167 1.00 0.00 N ATOM 712 CD2 HIS A 47 7.818 -9.812 -1.035 1.00 0.00 C ATOM 713 CE1 HIS A 47 9.739 -8.940 -0.446 1.00 0.00 C ATOM 714 NE2 HIS A 47 8.989 -10.020 -0.352 1.00 0.00 N ATOM 0 H HIS A 47 5.077 -8.125 -0.683 1.00 0.00 H new ATOM 0 HA HIS A 47 7.022 -6.147 -0.965 1.00 0.00 H new ATOM 0 HB2 HIS A 47 6.084 -8.457 -2.679 1.00 0.00 H new ATOM 0 HB3 HIS A 47 7.359 -7.393 -3.239 1.00 0.00 H new ATOM 0 HD2 HIS A 47 7.004 -10.514 -1.142 1.00 0.00 H new ATOM 0 HE1 HIS A 47 10.717 -8.810 -0.007 1.00 0.00 H new ATOM 0 HE2 HIS A 47 9.239 -10.873 0.148 1.00 0.00 H new ATOM 723 N THR A 48 4.402 -5.290 -2.444 1.00 0.00 N ATOM 724 CA THR A 48 3.660 -4.352 -3.316 1.00 0.00 C ATOM 725 C THR A 48 4.319 -2.956 -3.499 1.00 0.00 C ATOM 726 O THR A 48 3.795 -2.107 -4.222 1.00 0.00 O ATOM 727 CB THR A 48 2.261 -4.147 -2.708 1.00 0.00 C ATOM 728 OG1 THR A 48 1.685 -5.411 -2.355 1.00 0.00 O ATOM 729 CG2 THR A 48 1.321 -3.428 -3.657 1.00 0.00 C ATOM 0 H THR A 48 3.807 -5.718 -1.735 1.00 0.00 H new ATOM 0 HA THR A 48 3.641 -4.806 -4.307 1.00 0.00 H new ATOM 0 HB THR A 48 2.390 -3.527 -1.821 1.00 0.00 H new ATOM 0 HG1 THR A 48 2.365 -6.113 -2.431 1.00 0.00 H new ATOM 0 HG21 THR A 48 0.347 -3.307 -3.183 1.00 0.00 H new ATOM 0 HG22 THR A 48 1.730 -2.447 -3.901 1.00 0.00 H new ATOM 0 HG23 THR A 48 1.210 -4.012 -4.571 1.00 0.00 H new ATOM 737 N CYS A 49 5.448 -2.722 -2.850 1.00 0.00 N ATOM 738 CA CYS A 49 6.163 -1.442 -2.930 1.00 0.00 C ATOM 739 C CYS A 49 6.252 -0.899 -4.365 1.00 0.00 C ATOM 740 O CYS A 49 5.740 0.184 -4.650 1.00 0.00 O ATOM 741 CB CYS A 49 7.569 -1.600 -2.356 1.00 0.00 C ATOM 742 SG CYS A 49 8.437 -0.029 -2.071 1.00 0.00 S ATOM 0 H CYS A 49 5.902 -3.410 -2.250 1.00 0.00 H new ATOM 0 HA CYS A 49 5.592 -0.720 -2.346 1.00 0.00 H new ATOM 0 HB2 CYS A 49 7.506 -2.144 -1.413 1.00 0.00 H new ATOM 0 HB3 CYS A 49 8.161 -2.211 -3.037 1.00 0.00 H new ATOM 747 N GLN A 50 6.874 -1.654 -5.269 1.00 0.00 N ATOM 748 CA GLN A 50 7.082 -1.202 -6.645 1.00 0.00 C ATOM 749 C GLN A 50 5.765 -1.018 -7.404 1.00 0.00 C ATOM 750 O GLN A 50 5.729 -0.349 -8.434 1.00 0.00 O ATOM 751 CB GLN A 50 8.016 -2.154 -7.413 1.00 0.00 C ATOM 752 CG GLN A 50 7.511 -3.587 -7.587 1.00 0.00 C ATOM 753 CD GLN A 50 7.375 -4.322 -6.273 1.00 0.00 C ATOM 754 OE1 GLN A 50 8.343 -4.878 -5.754 1.00 0.00 O ATOM 755 NE2 GLN A 50 6.166 -4.373 -5.748 1.00 0.00 N ATOM 0 H GLN A 50 7.244 -2.584 -5.073 1.00 0.00 H new ATOM 0 HA GLN A 50 7.561 -0.225 -6.579 1.00 0.00 H new ATOM 0 HB2 GLN A 50 8.201 -1.732 -8.401 1.00 0.00 H new ATOM 0 HB3 GLN A 50 8.975 -2.187 -6.896 1.00 0.00 H new ATOM 0 HG2 GLN A 50 6.544 -3.568 -8.090 1.00 0.00 H new ATOM 0 HG3 GLN A 50 8.197 -4.133 -8.235 1.00 0.00 H new ATOM 0 HE21 GLN A 50 5.389 -3.899 -6.209 1.00 0.00 H new ATOM 0 HE22 GLN A 50 6.008 -4.887 -4.881 1.00 0.00 H new ATOM 764 N ASP A 51 4.683 -1.593 -6.891 1.00 0.00 N ATOM 765 CA ASP A 51 3.360 -1.384 -7.479 1.00 0.00 C ATOM 766 C ASP A 51 2.877 0.020 -7.157 1.00 0.00 C ATOM 767 O ASP A 51 2.196 0.665 -7.950 1.00 0.00 O ATOM 768 CB ASP A 51 2.346 -2.398 -6.942 1.00 0.00 C ATOM 769 CG ASP A 51 2.589 -3.805 -7.434 1.00 0.00 C ATOM 770 OD1 ASP A 51 1.872 -4.244 -8.361 1.00 0.00 O ATOM 771 OD2 ASP A 51 3.488 -4.483 -6.894 1.00 0.00 O ATOM 0 H ASP A 51 4.692 -2.204 -6.074 1.00 0.00 H new ATOM 0 HA ASP A 51 3.445 -1.517 -8.558 1.00 0.00 H new ATOM 0 HB2 ASP A 51 2.378 -2.391 -5.852 1.00 0.00 H new ATOM 0 HB3 ASP A 51 1.343 -2.087 -7.233 1.00 0.00 H new ATOM 776 N LYS A 52 3.250 0.481 -5.973 1.00 0.00 N ATOM 777 CA LYS A 52 2.886 1.806 -5.499 1.00 0.00 C ATOM 778 C LYS A 52 3.843 2.856 -6.043 1.00 0.00 C ATOM 779 O LYS A 52 3.575 4.052 -5.969 1.00 0.00 O ATOM 780 CB LYS A 52 2.930 1.830 -3.979 1.00 0.00 C ATOM 781 CG LYS A 52 1.827 1.031 -3.319 1.00 0.00 C ATOM 782 CD LYS A 52 0.479 1.746 -3.374 1.00 0.00 C ATOM 783 CE LYS A 52 0.514 3.108 -2.682 1.00 0.00 C ATOM 784 NZ LYS A 52 0.908 4.210 -3.606 1.00 0.00 N ATOM 0 H LYS A 52 3.814 -0.054 -5.313 1.00 0.00 H new ATOM 0 HA LYS A 52 1.879 2.034 -5.849 1.00 0.00 H new ATOM 0 HB2 LYS A 52 3.893 1.443 -3.647 1.00 0.00 H new ATOM 0 HB3 LYS A 52 2.868 2.864 -3.640 1.00 0.00 H new ATOM 0 HG2 LYS A 52 1.741 0.061 -3.809 1.00 0.00 H new ATOM 0 HG3 LYS A 52 2.092 0.840 -2.279 1.00 0.00 H new ATOM 0 HD2 LYS A 52 0.183 1.878 -4.415 1.00 0.00 H new ATOM 0 HD3 LYS A 52 -0.280 1.121 -2.903 1.00 0.00 H new ATOM 0 HE2 LYS A 52 -0.469 3.324 -2.263 1.00 0.00 H new ATOM 0 HE3 LYS A 52 1.215 3.070 -1.848 1.00 0.00 H new ATOM 0 HZ1 LYS A 52 1.723 4.720 -3.210 1.00 0.00 H new ATOM 0 HZ2 LYS A 52 1.165 3.812 -4.532 1.00 0.00 H new ATOM 0 HZ3 LYS A 52 0.111 4.868 -3.721 1.00 0.00 H new ATOM 798 N GLY A 53 4.961 2.395 -6.573 1.00 0.00 N ATOM 799 CA GLY A 53 5.987 3.301 -7.045 1.00 0.00 C ATOM 800 C GLY A 53 7.165 3.344 -6.100 1.00 0.00 C ATOM 801 O GLY A 53 7.827 4.370 -5.970 1.00 0.00 O ATOM 0 H GLY A 53 5.179 1.405 -6.686 1.00 0.00 H new ATOM 0 HA2 GLY A 53 6.323 2.988 -8.033 1.00 0.00 H new ATOM 0 HA3 GLY A 53 5.569 4.302 -7.153 1.00 0.00 H new ATOM 805 N GLY A 54 7.398 2.225 -5.419 1.00 0.00 N ATOM 806 CA GLY A 54 8.505 2.122 -4.488 1.00 0.00 C ATOM 807 C GLY A 54 9.837 2.430 -5.133 1.00 0.00 C ATOM 808 O GLY A 54 10.229 1.790 -6.112 1.00 0.00 O ATOM 0 H GLY A 54 6.832 1.380 -5.498 1.00 0.00 H new ATOM 0 HA2 GLY A 54 8.341 2.808 -3.657 1.00 0.00 H new ATOM 0 HA3 GLY A 54 8.532 1.115 -4.071 1.00 0.00 H new ATOM 812 N HIS A 55 10.530 3.407 -4.577 1.00 0.00 N ATOM 813 CA HIS A 55 11.791 3.869 -5.136 1.00 0.00 C ATOM 814 C HIS A 55 12.967 3.222 -4.424 1.00 0.00 C ATOM 815 O HIS A 55 12.802 2.598 -3.379 1.00 0.00 O ATOM 816 CB HIS A 55 11.901 5.388 -5.025 1.00 0.00 C ATOM 817 CG HIS A 55 10.897 6.130 -5.846 1.00 0.00 C ATOM 818 ND1 HIS A 55 11.089 6.452 -7.171 1.00 0.00 N ATOM 819 CD2 HIS A 55 9.685 6.625 -5.514 1.00 0.00 C ATOM 820 CE1 HIS A 55 10.038 7.115 -7.617 1.00 0.00 C ATOM 821 NE2 HIS A 55 9.173 7.233 -6.629 1.00 0.00 N ATOM 0 H HIS A 55 10.240 3.900 -3.733 1.00 0.00 H new ATOM 0 HA HIS A 55 11.815 3.583 -6.188 1.00 0.00 H new ATOM 0 HB2 HIS A 55 11.785 5.675 -3.980 1.00 0.00 H new ATOM 0 HB3 HIS A 55 12.902 5.693 -5.330 1.00 0.00 H new ATOM 0 HD2 HIS A 55 9.208 6.554 -4.548 1.00 0.00 H new ATOM 0 HE1 HIS A 55 9.909 7.496 -8.619 1.00 0.00 H new ATOM 0 HE2 HIS A 55 8.269 7.701 -6.686 1.00 0.00 H new ATOM 830 N CYS A 56 14.150 3.403 -4.980 1.00 0.00 N ATOM 831 CA CYS A 56 15.356 2.829 -4.417 1.00 0.00 C ATOM 832 C CYS A 56 16.405 3.903 -4.230 1.00 0.00 C ATOM 833 O CYS A 56 16.869 4.510 -5.196 1.00 0.00 O ATOM 834 CB CYS A 56 15.886 1.714 -5.317 1.00 0.00 C ATOM 835 SG CYS A 56 14.838 0.221 -5.307 1.00 0.00 S ATOM 0 H CYS A 56 14.301 3.948 -5.829 1.00 0.00 H new ATOM 0 HA CYS A 56 15.119 2.400 -3.443 1.00 0.00 H new ATOM 0 HB2 CYS A 56 15.965 2.087 -6.338 1.00 0.00 H new ATOM 0 HB3 CYS A 56 16.893 1.445 -4.997 1.00 0.00 H new ATOM 840 N VAL A 57 16.762 4.154 -2.983 1.00 0.00 N ATOM 841 CA VAL A 57 17.713 5.201 -2.671 1.00 0.00 C ATOM 842 C VAL A 57 18.837 4.665 -1.796 1.00 0.00 C ATOM 843 O VAL A 57 18.619 3.819 -0.922 1.00 0.00 O ATOM 844 CB VAL A 57 17.025 6.397 -1.976 1.00 0.00 C ATOM 845 CG1 VAL A 57 15.886 6.923 -2.826 1.00 0.00 C ATOM 846 CG2 VAL A 57 16.536 6.026 -0.584 1.00 0.00 C ATOM 0 H VAL A 57 16.407 3.647 -2.172 1.00 0.00 H new ATOM 0 HA VAL A 57 18.136 5.551 -3.613 1.00 0.00 H new ATOM 0 HB VAL A 57 17.766 7.189 -1.863 1.00 0.00 H new ATOM 0 HG11 VAL A 57 15.413 7.765 -2.320 1.00 0.00 H new ATOM 0 HG12 VAL A 57 16.273 7.250 -3.791 1.00 0.00 H new ATOM 0 HG13 VAL A 57 15.151 6.133 -2.979 1.00 0.00 H new ATOM 0 HG21 VAL A 57 16.057 6.891 -0.124 1.00 0.00 H new ATOM 0 HG22 VAL A 57 15.818 5.209 -0.656 1.00 0.00 H new ATOM 0 HG23 VAL A 57 17.382 5.712 0.027 1.00 0.00 H new ATOM 856 N SER A 58 20.040 5.139 -2.073 1.00 0.00 N ATOM 857 CA SER A 58 21.222 4.728 -1.345 1.00 0.00 C ATOM 858 C SER A 58 21.219 5.374 0.037 1.00 0.00 C ATOM 859 O SER A 58 20.464 6.318 0.281 1.00 0.00 O ATOM 860 CB SER A 58 22.467 5.154 -2.136 1.00 0.00 C ATOM 861 OG SER A 58 22.714 6.542 -1.992 1.00 0.00 O ATOM 0 H SER A 58 20.222 5.820 -2.810 1.00 0.00 H new ATOM 0 HA SER A 58 21.230 3.645 -1.222 1.00 0.00 H new ATOM 0 HB2 SER A 58 23.333 4.590 -1.789 1.00 0.00 H new ATOM 0 HB3 SER A 58 22.331 4.913 -3.190 1.00 0.00 H new ATOM 0 HG SER A 58 23.513 6.787 -2.504 1.00 0.00 H new ATOM 867 N PRO A 59 22.058 4.880 0.963 1.00 0.00 N ATOM 868 CA PRO A 59 22.186 5.468 2.303 1.00 0.00 C ATOM 869 C PRO A 59 22.764 6.887 2.269 1.00 0.00 C ATOM 870 O PRO A 59 22.918 7.529 3.307 1.00 0.00 O ATOM 871 CB PRO A 59 23.138 4.514 3.030 1.00 0.00 C ATOM 872 CG PRO A 59 23.874 3.796 1.952 1.00 0.00 C ATOM 873 CD PRO A 59 22.926 3.698 0.793 1.00 0.00 C ATOM 0 HA PRO A 59 21.217 5.572 2.792 1.00 0.00 H new ATOM 0 HB2 PRO A 59 23.824 5.060 3.678 1.00 0.00 H new ATOM 0 HB3 PRO A 59 22.589 3.817 3.663 1.00 0.00 H new ATOM 0 HG2 PRO A 59 24.778 4.336 1.671 1.00 0.00 H new ATOM 0 HG3 PRO A 59 24.185 2.806 2.286 1.00 0.00 H new ATOM 0 HD2 PRO A 59 23.453 3.720 -0.161 1.00 0.00 H new ATOM 0 HD3 PRO A 59 22.353 2.771 0.819 1.00 0.00 H new ATOM 881 N LYS A 60 23.096 7.361 1.070 1.00 0.00 N ATOM 882 CA LYS A 60 23.606 8.714 0.885 1.00 0.00 C ATOM 883 C LYS A 60 22.507 9.637 0.359 1.00 0.00 C ATOM 884 O LYS A 60 22.646 10.861 0.381 1.00 0.00 O ATOM 885 CB LYS A 60 24.777 8.715 -0.103 1.00 0.00 C ATOM 886 CG LYS A 60 25.943 7.824 0.297 1.00 0.00 C ATOM 887 CD LYS A 60 26.610 8.296 1.578 1.00 0.00 C ATOM 888 CE LYS A 60 27.874 7.500 1.865 1.00 0.00 C ATOM 889 NZ LYS A 60 28.526 7.924 3.129 1.00 0.00 N ATOM 0 H LYS A 60 23.019 6.822 0.207 1.00 0.00 H new ATOM 0 HA LYS A 60 23.948 9.078 1.854 1.00 0.00 H new ATOM 0 HB2 LYS A 60 24.412 8.397 -1.079 1.00 0.00 H new ATOM 0 HB3 LYS A 60 25.139 9.737 -0.216 1.00 0.00 H new ATOM 0 HG2 LYS A 60 25.589 6.802 0.429 1.00 0.00 H new ATOM 0 HG3 LYS A 60 26.678 7.806 -0.508 1.00 0.00 H new ATOM 0 HD2 LYS A 60 26.855 9.355 1.495 1.00 0.00 H new ATOM 0 HD3 LYS A 60 25.915 8.194 2.412 1.00 0.00 H new ATOM 0 HE2 LYS A 60 27.629 6.439 1.922 1.00 0.00 H new ATOM 0 HE3 LYS A 60 28.574 7.621 1.038 1.00 0.00 H new ATOM 0 HZ1 LYS A 60 29.383 7.356 3.285 1.00 0.00 H new ATOM 0 HZ2 LYS A 60 28.784 8.930 3.066 1.00 0.00 H new ATOM 0 HZ3 LYS A 60 27.869 7.784 3.923 1.00 0.00 H new ATOM 903 N ILE A 61 21.413 9.047 -0.107 1.00 0.00 N ATOM 904 CA ILE A 61 20.324 9.808 -0.701 1.00 0.00 C ATOM 905 C ILE A 61 19.429 10.384 0.379 1.00 0.00 C ATOM 906 O ILE A 61 19.100 9.707 1.353 1.00 0.00 O ATOM 907 CB ILE A 61 19.463 8.930 -1.633 1.00 0.00 C ATOM 908 CG1 ILE A 61 20.314 8.346 -2.757 1.00 0.00 C ATOM 909 CG2 ILE A 61 18.293 9.720 -2.206 1.00 0.00 C ATOM 910 CD1 ILE A 61 20.793 9.357 -3.774 1.00 0.00 C ATOM 0 H ILE A 61 21.257 8.039 -0.084 1.00 0.00 H new ATOM 0 HA ILE A 61 20.775 10.611 -1.284 1.00 0.00 H new ATOM 0 HB ILE A 61 19.058 8.109 -1.041 1.00 0.00 H new ATOM 0 HG12 ILE A 61 21.181 7.852 -2.319 1.00 0.00 H new ATOM 0 HG13 ILE A 61 19.736 7.579 -3.272 1.00 0.00 H new ATOM 0 HG21 ILE A 61 17.704 9.076 -2.859 1.00 0.00 H new ATOM 0 HG22 ILE A 61 17.665 10.083 -1.392 1.00 0.00 H new ATOM 0 HG23 ILE A 61 18.671 10.567 -2.778 1.00 0.00 H new ATOM 0 HD11 ILE A 61 21.389 8.853 -4.535 1.00 0.00 H new ATOM 0 HD12 ILE A 61 19.934 9.835 -4.244 1.00 0.00 H new ATOM 0 HD13 ILE A 61 21.402 10.113 -3.277 1.00 0.00 H new ATOM 922 N ARG A 62 19.031 11.627 0.199 1.00 0.00 N ATOM 923 CA ARG A 62 18.144 12.277 1.146 1.00 0.00 C ATOM 924 C ARG A 62 16.707 12.162 0.667 1.00 0.00 C ATOM 925 O ARG A 62 16.195 13.027 -0.046 1.00 0.00 O ATOM 926 CB ARG A 62 18.525 13.746 1.361 1.00 0.00 C ATOM 927 CG ARG A 62 19.814 13.938 2.149 1.00 0.00 C ATOM 928 CD ARG A 62 21.048 13.635 1.313 1.00 0.00 C ATOM 929 NE ARG A 62 21.179 14.551 0.179 1.00 0.00 N ATOM 930 CZ ARG A 62 21.997 14.353 -0.854 1.00 0.00 C ATOM 931 NH1 ARG A 62 22.737 13.254 -0.928 1.00 0.00 N ATOM 932 NH2 ARG A 62 22.068 15.254 -1.823 1.00 0.00 N ATOM 0 H ARG A 62 19.307 12.208 -0.593 1.00 0.00 H new ATOM 0 HA ARG A 62 18.244 11.772 2.107 1.00 0.00 H new ATOM 0 HB2 ARG A 62 18.628 14.231 0.390 1.00 0.00 H new ATOM 0 HB3 ARG A 62 17.712 14.250 1.884 1.00 0.00 H new ATOM 0 HG2 ARG A 62 19.866 14.964 2.513 1.00 0.00 H new ATOM 0 HG3 ARG A 62 19.802 13.290 3.025 1.00 0.00 H new ATOM 0 HD2 ARG A 62 21.937 13.704 1.940 1.00 0.00 H new ATOM 0 HD3 ARG A 62 20.995 12.610 0.947 1.00 0.00 H new ATOM 0 HE ARG A 62 20.607 15.396 0.180 1.00 0.00 H new ATOM 0 HH11 ARG A 62 22.683 12.552 -0.190 1.00 0.00 H new ATOM 0 HH12 ARG A 62 23.360 13.111 -1.723 1.00 0.00 H new ATOM 0 HH21 ARG A 62 21.497 16.098 -1.778 1.00 0.00 H new ATOM 0 HH22 ARG A 62 22.694 15.104 -2.614 1.00 0.00 H new ATOM 946 N CYS A 63 16.077 11.073 1.056 1.00 0.00 N ATOM 947 CA CYS A 63 14.709 10.780 0.663 1.00 0.00 C ATOM 948 C CYS A 63 13.917 10.339 1.873 1.00 0.00 C ATOM 949 O CYS A 63 14.494 9.846 2.838 1.00 0.00 O ATOM 950 CB CYS A 63 14.705 9.687 -0.405 1.00 0.00 C ATOM 951 SG CYS A 63 13.055 9.287 -1.062 1.00 0.00 S ATOM 0 H CYS A 63 16.498 10.363 1.655 1.00 0.00 H new ATOM 0 HA CYS A 63 14.247 11.676 0.249 1.00 0.00 H new ATOM 0 HB2 CYS A 63 15.346 9.999 -1.230 1.00 0.00 H new ATOM 0 HB3 CYS A 63 15.145 8.783 0.016 1.00 0.00 H new ATOM 956 N LEU A 64 12.608 10.538 1.844 1.00 0.00 N ATOM 957 CA LEU A 64 11.760 9.998 2.885 1.00 0.00 C ATOM 958 C LEU A 64 11.606 8.506 2.650 1.00 0.00 C ATOM 959 O LEU A 64 10.622 8.038 2.072 1.00 0.00 O ATOM 960 CB LEU A 64 10.407 10.689 2.881 1.00 0.00 C ATOM 961 CG LEU A 64 10.442 12.167 3.265 1.00 0.00 C ATOM 962 CD1 LEU A 64 9.036 12.699 3.382 1.00 0.00 C ATOM 963 CD2 LEU A 64 11.197 12.373 4.571 1.00 0.00 C ATOM 0 H LEU A 64 12.119 11.063 1.119 1.00 0.00 H new ATOM 0 HA LEU A 64 12.212 10.170 3.862 1.00 0.00 H new ATOM 0 HB2 LEU A 64 9.970 10.597 1.887 1.00 0.00 H new ATOM 0 HB3 LEU A 64 9.745 10.165 3.570 1.00 0.00 H new ATOM 0 HG LEU A 64 10.967 12.715 2.483 1.00 0.00 H new ATOM 0 HD11 LEU A 64 9.068 13.754 3.656 1.00 0.00 H new ATOM 0 HD12 LEU A 64 8.524 12.588 2.426 1.00 0.00 H new ATOM 0 HD13 LEU A 64 8.498 12.141 4.149 1.00 0.00 H new ATOM 0 HD21 LEU A 64 11.207 13.434 4.822 1.00 0.00 H new ATOM 0 HD22 LEU A 64 10.704 11.816 5.368 1.00 0.00 H new ATOM 0 HD23 LEU A 64 12.221 12.017 4.459 1.00 0.00 H new ATOM 975 N GLU A 65 12.580 7.768 3.141 1.00 0.00 N ATOM 976 CA GLU A 65 12.710 6.354 2.843 1.00 0.00 C ATOM 977 C GLU A 65 11.808 5.497 3.717 1.00 0.00 C ATOM 978 O GLU A 65 11.168 5.995 4.649 1.00 0.00 O ATOM 979 CB GLU A 65 14.172 5.896 2.984 1.00 0.00 C ATOM 980 CG GLU A 65 14.744 6.008 4.395 1.00 0.00 C ATOM 981 CD GLU A 65 15.166 7.415 4.767 1.00 0.00 C ATOM 982 OE1 GLU A 65 14.310 8.199 5.224 1.00 0.00 O ATOM 983 OE2 GLU A 65 16.362 7.735 4.625 1.00 0.00 O ATOM 0 H GLU A 65 13.306 8.131 3.759 1.00 0.00 H new ATOM 0 HA GLU A 65 12.393 6.220 1.809 1.00 0.00 H new ATOM 0 HB2 GLU A 65 14.246 4.858 2.658 1.00 0.00 H new ATOM 0 HB3 GLU A 65 14.790 6.487 2.308 1.00 0.00 H new ATOM 0 HG2 GLU A 65 13.998 5.660 5.109 1.00 0.00 H new ATOM 0 HG3 GLU A 65 15.604 5.344 4.484 1.00 0.00 H new ATOM 990 N GLU A 66 11.746 4.212 3.358 1.00 0.00 N ATOM 991 CA GLU A 66 11.004 3.183 4.087 1.00 0.00 C ATOM 992 C GLU A 66 9.557 3.101 3.629 1.00 0.00 C ATOM 993 O GLU A 66 8.641 3.593 4.289 1.00 0.00 O ATOM 994 CB GLU A 66 11.093 3.364 5.605 1.00 0.00 C ATOM 995 CG GLU A 66 12.516 3.302 6.121 1.00 0.00 C ATOM 996 CD GLU A 66 12.614 2.656 7.486 1.00 0.00 C ATOM 997 OE1 GLU A 66 12.488 1.415 7.574 1.00 0.00 O ATOM 998 OE2 GLU A 66 12.834 3.385 8.475 1.00 0.00 O ATOM 0 H GLU A 66 12.223 3.851 2.532 1.00 0.00 H new ATOM 0 HA GLU A 66 11.483 2.233 3.850 1.00 0.00 H new ATOM 0 HB2 GLU A 66 10.654 4.323 5.878 1.00 0.00 H new ATOM 0 HB3 GLU A 66 10.500 2.591 6.094 1.00 0.00 H new ATOM 0 HG2 GLU A 66 13.130 2.744 5.414 1.00 0.00 H new ATOM 0 HG3 GLU A 66 12.924 4.311 6.171 1.00 0.00 H new ATOM 1005 N GLN A 67 9.373 2.491 2.470 1.00 0.00 N ATOM 1006 CA GLN A 67 8.050 2.161 1.982 1.00 0.00 C ATOM 1007 C GLN A 67 7.743 0.705 2.316 1.00 0.00 C ATOM 1008 O GLN A 67 6.901 0.426 3.173 1.00 0.00 O ATOM 1009 CB GLN A 67 7.954 2.408 0.478 1.00 0.00 C ATOM 1010 CG GLN A 67 6.559 2.193 -0.085 1.00 0.00 C ATOM 1011 CD GLN A 67 6.451 2.605 -1.537 1.00 0.00 C ATOM 1012 OE1 GLN A 67 7.138 3.515 -1.991 1.00 0.00 O ATOM 1013 NE2 GLN A 67 5.593 1.935 -2.278 1.00 0.00 N ATOM 0 H GLN A 67 10.132 2.214 1.847 1.00 0.00 H new ATOM 0 HA GLN A 67 7.314 2.801 2.468 1.00 0.00 H new ATOM 0 HB2 GLN A 67 8.269 3.429 0.265 1.00 0.00 H new ATOM 0 HB3 GLN A 67 8.650 1.745 -0.036 1.00 0.00 H new ATOM 0 HG2 GLN A 67 6.290 1.141 0.012 1.00 0.00 H new ATOM 0 HG3 GLN A 67 5.841 2.762 0.505 1.00 0.00 H new ATOM 0 HE21 GLN A 67 5.039 1.185 -1.865 1.00 0.00 H new ATOM 0 HE22 GLN A 67 5.482 2.166 -3.265 1.00 0.00 H new ATOM 1022 N LEU A 68 8.448 -0.215 1.654 1.00 0.00 N ATOM 1023 CA LEU A 68 8.356 -1.635 1.978 1.00 0.00 C ATOM 1024 C LEU A 68 9.325 -2.460 1.138 1.00 0.00 C ATOM 1025 O LEU A 68 9.426 -2.271 -0.069 1.00 0.00 O ATOM 1026 CB LEU A 68 6.931 -2.158 1.766 1.00 0.00 C ATOM 1027 CG LEU A 68 6.597 -3.443 2.528 1.00 0.00 C ATOM 1028 CD1 LEU A 68 7.266 -3.458 3.896 1.00 0.00 C ATOM 1029 CD2 LEU A 68 5.096 -3.574 2.700 1.00 0.00 C ATOM 0 H LEU A 68 9.089 0.001 0.890 1.00 0.00 H new ATOM 0 HA LEU A 68 8.623 -1.740 3.030 1.00 0.00 H new ATOM 0 HB2 LEU A 68 6.226 -1.382 2.065 1.00 0.00 H new ATOM 0 HB3 LEU A 68 6.779 -2.334 0.701 1.00 0.00 H new ATOM 0 HG LEU A 68 6.973 -4.284 1.946 1.00 0.00 H new ATOM 0 HD11 LEU A 68 7.012 -4.382 4.415 1.00 0.00 H new ATOM 0 HD12 LEU A 68 8.347 -3.397 3.773 1.00 0.00 H new ATOM 0 HD13 LEU A 68 6.919 -2.606 4.480 1.00 0.00 H new ATOM 0 HD21 LEU A 68 4.871 -4.492 3.243 1.00 0.00 H new ATOM 0 HD22 LEU A 68 4.718 -2.719 3.260 1.00 0.00 H new ATOM 0 HD23 LEU A 68 4.619 -3.606 1.720 1.00 0.00 H new ATOM 1041 N GLY A 69 10.040 -3.368 1.786 1.00 0.00 N ATOM 1042 CA GLY A 69 10.887 -4.297 1.064 1.00 0.00 C ATOM 1043 C GLY A 69 12.316 -3.818 0.932 1.00 0.00 C ATOM 1044 O GLY A 69 12.616 -2.644 1.170 1.00 0.00 O ATOM 0 H GLY A 69 10.049 -3.479 2.800 1.00 0.00 H new ATOM 0 HA2 GLY A 69 10.879 -5.260 1.575 1.00 0.00 H new ATOM 0 HA3 GLY A 69 10.472 -4.461 0.070 1.00 0.00 H new ATOM 1048 N LEU A 70 13.198 -4.732 0.559 1.00 0.00 N ATOM 1049 CA LEU A 70 14.597 -4.411 0.364 1.00 0.00 C ATOM 1050 C LEU A 70 14.894 -4.255 -1.119 1.00 0.00 C ATOM 1051 O LEU A 70 14.578 -5.129 -1.929 1.00 0.00 O ATOM 1052 CB LEU A 70 15.489 -5.499 0.968 1.00 0.00 C ATOM 1053 CG LEU A 70 16.997 -5.272 0.810 1.00 0.00 C ATOM 1054 CD1 LEU A 70 17.420 -3.961 1.456 1.00 0.00 C ATOM 1055 CD2 LEU A 70 17.770 -6.435 1.407 1.00 0.00 C ATOM 0 H LEU A 70 12.964 -5.709 0.385 1.00 0.00 H new ATOM 0 HA LEU A 70 14.810 -3.470 0.870 1.00 0.00 H new ATOM 0 HB2 LEU A 70 15.260 -5.585 2.030 1.00 0.00 H new ATOM 0 HB3 LEU A 70 15.232 -6.453 0.508 1.00 0.00 H new ATOM 0 HG LEU A 70 17.224 -5.212 -0.254 1.00 0.00 H new ATOM 0 HD11 LEU A 70 18.494 -3.823 1.330 1.00 0.00 H new ATOM 0 HD12 LEU A 70 16.890 -3.134 0.982 1.00 0.00 H new ATOM 0 HD13 LEU A 70 17.179 -3.985 2.519 1.00 0.00 H new ATOM 0 HD21 LEU A 70 18.839 -6.261 1.288 1.00 0.00 H new ATOM 0 HD22 LEU A 70 17.533 -6.524 2.467 1.00 0.00 H new ATOM 0 HD23 LEU A 70 17.493 -7.357 0.895 1.00 0.00 H new ATOM 1067 N CYS A 71 15.493 -3.131 -1.462 1.00 0.00 N ATOM 1068 CA CYS A 71 15.855 -2.828 -2.835 1.00 0.00 C ATOM 1069 C CYS A 71 16.984 -3.726 -3.330 1.00 0.00 C ATOM 1070 O CYS A 71 17.650 -4.376 -2.525 1.00 0.00 O ATOM 1071 CB CYS A 71 16.250 -1.359 -2.950 1.00 0.00 C ATOM 1072 SG CYS A 71 14.828 -0.232 -3.101 1.00 0.00 S ATOM 0 H CYS A 71 15.743 -2.400 -0.796 1.00 0.00 H new ATOM 0 HA CYS A 71 14.987 -3.019 -3.466 1.00 0.00 H new ATOM 0 HB2 CYS A 71 16.834 -1.079 -2.073 1.00 0.00 H new ATOM 0 HB3 CYS A 71 16.897 -1.232 -3.818 1.00 0.00 H new ATOM 1077 N PRO A 72 17.168 -3.816 -4.666 1.00 0.00 N ATOM 1078 CA PRO A 72 18.243 -4.586 -5.298 1.00 0.00 C ATOM 1079 C PRO A 72 19.557 -4.521 -4.523 1.00 0.00 C ATOM 1080 O PRO A 72 20.151 -5.556 -4.205 1.00 0.00 O ATOM 1081 CB PRO A 72 18.398 -3.923 -6.675 1.00 0.00 C ATOM 1082 CG PRO A 72 17.323 -2.879 -6.766 1.00 0.00 C ATOM 1083 CD PRO A 72 16.328 -3.192 -5.688 1.00 0.00 C ATOM 0 HA PRO A 72 18.001 -5.648 -5.343 1.00 0.00 H new ATOM 0 HB2 PRO A 72 19.386 -3.474 -6.781 1.00 0.00 H new ATOM 0 HB3 PRO A 72 18.295 -4.658 -7.474 1.00 0.00 H new ATOM 0 HG2 PRO A 72 17.740 -1.881 -6.630 1.00 0.00 H new ATOM 0 HG3 PRO A 72 16.849 -2.896 -7.747 1.00 0.00 H new ATOM 0 HD2 PRO A 72 15.834 -2.294 -5.317 1.00 0.00 H new ATOM 0 HD3 PRO A 72 15.545 -3.865 -6.039 1.00 0.00 H new ATOM 1091 N LEU A 73 20.009 -3.309 -4.215 1.00 0.00 N ATOM 1092 CA LEU A 73 21.189 -3.145 -3.384 1.00 0.00 C ATOM 1093 C LEU A 73 20.818 -3.351 -1.931 1.00 0.00 C ATOM 1094 O LEU A 73 19.769 -2.903 -1.470 1.00 0.00 O ATOM 1095 CB LEU A 73 21.838 -1.772 -3.538 1.00 0.00 C ATOM 1096 CG LEU A 73 22.404 -1.423 -4.912 1.00 0.00 C ATOM 1097 CD1 LEU A 73 23.091 -2.621 -5.539 1.00 0.00 C ATOM 1098 CD2 LEU A 73 21.331 -0.853 -5.829 1.00 0.00 C ATOM 0 H LEU A 73 19.580 -2.438 -4.526 1.00 0.00 H new ATOM 0 HA LEU A 73 21.913 -3.890 -3.713 1.00 0.00 H new ATOM 0 HB2 LEU A 73 21.098 -1.016 -3.275 1.00 0.00 H new ATOM 0 HB3 LEU A 73 22.645 -1.695 -2.810 1.00 0.00 H new ATOM 0 HG LEU A 73 23.155 -0.646 -4.772 1.00 0.00 H new ATOM 0 HD11 LEU A 73 23.485 -2.344 -6.517 1.00 0.00 H new ATOM 0 HD12 LEU A 73 23.909 -2.948 -4.898 1.00 0.00 H new ATOM 0 HD13 LEU A 73 22.373 -3.433 -5.654 1.00 0.00 H new ATOM 0 HD21 LEU A 73 21.769 -0.616 -6.798 1.00 0.00 H new ATOM 0 HD22 LEU A 73 20.536 -1.588 -5.960 1.00 0.00 H new ATOM 0 HD23 LEU A 73 20.918 0.053 -5.386 1.00 0.00 H new ATOM 1110 N LYS A 74 21.713 -3.987 -1.207 1.00 0.00 N ATOM 1111 CA LYS A 74 21.423 -4.430 0.153 1.00 0.00 C ATOM 1112 C LYS A 74 21.567 -3.287 1.147 1.00 0.00 C ATOM 1113 O LYS A 74 21.094 -3.371 2.281 1.00 0.00 O ATOM 1114 CB LYS A 74 22.348 -5.586 0.540 1.00 0.00 C ATOM 1115 CG LYS A 74 22.261 -6.773 -0.405 1.00 0.00 C ATOM 1116 CD LYS A 74 20.866 -7.379 -0.418 1.00 0.00 C ATOM 1117 CE LYS A 74 20.752 -8.488 -1.448 1.00 0.00 C ATOM 1118 NZ LYS A 74 19.416 -9.134 -1.426 1.00 0.00 N ATOM 0 H LYS A 74 22.653 -4.213 -1.533 1.00 0.00 H new ATOM 0 HA LYS A 74 20.389 -4.775 0.183 1.00 0.00 H new ATOM 0 HB2 LYS A 74 23.376 -5.226 0.565 1.00 0.00 H new ATOM 0 HB3 LYS A 74 22.102 -5.916 1.549 1.00 0.00 H new ATOM 0 HG2 LYS A 74 22.530 -6.457 -1.413 1.00 0.00 H new ATOM 0 HG3 LYS A 74 22.985 -7.531 -0.105 1.00 0.00 H new ATOM 0 HD2 LYS A 74 20.630 -7.773 0.570 1.00 0.00 H new ATOM 0 HD3 LYS A 74 20.133 -6.602 -0.635 1.00 0.00 H new ATOM 0 HE2 LYS A 74 20.941 -8.081 -2.441 1.00 0.00 H new ATOM 0 HE3 LYS A 74 21.520 -9.238 -1.259 1.00 0.00 H new ATOM 0 HZ1 LYS A 74 19.382 -9.885 -2.145 1.00 0.00 H new ATOM 0 HZ2 LYS A 74 19.245 -9.546 -0.486 1.00 0.00 H new ATOM 0 HZ3 LYS A 74 18.684 -8.425 -1.632 1.00 0.00 H new ATOM 1132 N ARG A 75 22.227 -2.226 0.717 1.00 0.00 N ATOM 1133 CA ARG A 75 22.437 -1.057 1.557 1.00 0.00 C ATOM 1134 C ARG A 75 21.380 0.006 1.290 1.00 0.00 C ATOM 1135 O ARG A 75 21.385 1.067 1.912 1.00 0.00 O ATOM 1136 CB ARG A 75 23.825 -0.482 1.303 1.00 0.00 C ATOM 1137 CG ARG A 75 24.940 -1.374 1.808 1.00 0.00 C ATOM 1138 CD ARG A 75 26.290 -0.910 1.305 1.00 0.00 C ATOM 1139 NE ARG A 75 26.432 -1.102 -0.140 1.00 0.00 N ATOM 1140 CZ ARG A 75 27.608 -1.136 -0.771 1.00 0.00 C ATOM 1141 NH1 ARG A 75 28.735 -0.970 -0.088 1.00 0.00 N ATOM 1142 NH2 ARG A 75 27.655 -1.339 -2.082 1.00 0.00 N ATOM 0 H ARG A 75 22.630 -2.149 -0.217 1.00 0.00 H new ATOM 0 HA ARG A 75 22.355 -1.365 2.599 1.00 0.00 H new ATOM 0 HB2 ARG A 75 23.954 -0.320 0.233 1.00 0.00 H new ATOM 0 HB3 ARG A 75 23.901 0.493 1.785 1.00 0.00 H new ATOM 0 HG2 ARG A 75 24.938 -1.379 2.898 1.00 0.00 H new ATOM 0 HG3 ARG A 75 24.762 -2.400 1.484 1.00 0.00 H new ATOM 0 HD2 ARG A 75 26.424 0.145 1.546 1.00 0.00 H new ATOM 0 HD3 ARG A 75 27.078 -1.457 1.823 1.00 0.00 H new ATOM 0 HE ARG A 75 25.584 -1.216 -0.696 1.00 0.00 H new ATOM 0 HH11 ARG A 75 28.703 -0.816 0.920 1.00 0.00 H new ATOM 0 HH12 ARG A 75 29.633 -0.996 -0.571 1.00 0.00 H new ATOM 0 HH21 ARG A 75 26.792 -1.469 -2.609 1.00 0.00 H new ATOM 0 HH22 ARG A 75 28.555 -1.365 -2.562 1.00 0.00 H new ATOM 1156 N TRP A 76 20.476 -0.286 0.365 1.00 0.00 N ATOM 1157 CA TRP A 76 19.465 0.677 -0.042 1.00 0.00 C ATOM 1158 C TRP A 76 18.129 0.363 0.597 1.00 0.00 C ATOM 1159 O TRP A 76 17.838 -0.787 0.929 1.00 0.00 O ATOM 1160 CB TRP A 76 19.311 0.682 -1.560 1.00 0.00 C ATOM 1161 CG TRP A 76 20.531 1.158 -2.288 1.00 0.00 C ATOM 1162 CD1 TRP A 76 21.828 0.876 -1.982 1.00 0.00 C ATOM 1163 CD2 TRP A 76 20.569 2.002 -3.442 1.00 0.00 C ATOM 1164 NE1 TRP A 76 22.664 1.468 -2.883 1.00 0.00 N ATOM 1165 CE2 TRP A 76 21.919 2.166 -3.788 1.00 0.00 C ATOM 1166 CE3 TRP A 76 19.596 2.629 -4.221 1.00 0.00 C ATOM 1167 CZ2 TRP A 76 22.319 2.926 -4.875 1.00 0.00 C ATOM 1168 CZ3 TRP A 76 19.994 3.393 -5.296 1.00 0.00 C ATOM 1169 CH2 TRP A 76 21.346 3.532 -5.619 1.00 0.00 C ATOM 0 H TRP A 76 20.423 -1.183 -0.117 1.00 0.00 H new ATOM 0 HA TRP A 76 19.793 1.662 0.291 1.00 0.00 H new ATOM 0 HB2 TRP A 76 19.069 -0.327 -1.895 1.00 0.00 H new ATOM 0 HB3 TRP A 76 18.467 1.318 -1.829 1.00 0.00 H new ATOM 0 HD1 TRP A 76 22.148 0.271 -1.147 1.00 0.00 H new ATOM 0 HE1 TRP A 76 23.682 1.400 -2.880 1.00 0.00 H new ATOM 0 HE3 TRP A 76 18.548 2.517 -3.985 1.00 0.00 H new ATOM 0 HZ2 TRP A 76 23.364 3.036 -5.126 1.00 0.00 H new ATOM 0 HZ3 TRP A 76 19.249 3.892 -5.898 1.00 0.00 H new ATOM 0 HH2 TRP A 76 21.628 4.130 -6.473 1.00 0.00 H new ATOM 1180 N THR A 77 17.321 1.388 0.762 1.00 0.00 N ATOM 1181 CA THR A 77 15.999 1.237 1.330 1.00 0.00 C ATOM 1182 C THR A 77 14.947 1.627 0.302 1.00 0.00 C ATOM 1183 O THR A 77 15.119 2.614 -0.421 1.00 0.00 O ATOM 1184 CB THR A 77 15.841 2.127 2.576 1.00 0.00 C ATOM 1185 OG1 THR A 77 16.916 1.878 3.492 1.00 0.00 O ATOM 1186 CG2 THR A 77 14.516 1.865 3.269 1.00 0.00 C ATOM 0 H THR A 77 17.561 2.346 0.507 1.00 0.00 H new ATOM 0 HA THR A 77 15.866 0.194 1.617 1.00 0.00 H new ATOM 0 HB THR A 77 15.864 3.168 2.254 1.00 0.00 H new ATOM 0 HG1 THR A 77 16.811 2.448 4.282 1.00 0.00 H new ATOM 0 HG21 THR A 77 14.431 2.507 4.146 1.00 0.00 H new ATOM 0 HG22 THR A 77 13.697 2.079 2.582 1.00 0.00 H new ATOM 0 HG23 THR A 77 14.467 0.821 3.578 1.00 0.00 H new ATOM 1194 N CYS A 78 13.873 0.851 0.220 1.00 0.00 N ATOM 1195 CA CYS A 78 12.768 1.205 -0.648 1.00 0.00 C ATOM 1196 C CYS A 78 12.090 2.440 -0.085 1.00 0.00 C ATOM 1197 O CYS A 78 11.696 2.465 1.079 1.00 0.00 O ATOM 1198 CB CYS A 78 11.769 0.054 -0.779 1.00 0.00 C ATOM 1199 SG CYS A 78 10.377 0.421 -1.893 1.00 0.00 S ATOM 0 H CYS A 78 13.748 -0.018 0.740 1.00 0.00 H new ATOM 0 HA CYS A 78 13.149 1.412 -1.648 1.00 0.00 H new ATOM 0 HB2 CYS A 78 12.292 -0.830 -1.144 1.00 0.00 H new ATOM 0 HB3 CYS A 78 11.378 -0.191 0.209 1.00 0.00 H new ATOM 1204 N CYS A 79 11.982 3.470 -0.895 1.00 0.00 N ATOM 1205 CA CYS A 79 11.512 4.756 -0.421 1.00 0.00 C ATOM 1206 C CYS A 79 10.174 5.126 -1.031 1.00 0.00 C ATOM 1207 O CYS A 79 9.929 4.887 -2.217 1.00 0.00 O ATOM 1208 CB CYS A 79 12.558 5.822 -0.720 1.00 0.00 C ATOM 1209 SG CYS A 79 11.957 7.534 -0.587 1.00 0.00 S ATOM 0 H CYS A 79 12.214 3.443 -1.888 1.00 0.00 H new ATOM 0 HA CYS A 79 11.362 4.690 0.657 1.00 0.00 H new ATOM 0 HB2 CYS A 79 13.396 5.691 -0.036 1.00 0.00 H new ATOM 0 HB3 CYS A 79 12.941 5.663 -1.728 1.00 0.00 H new ATOM 1214 N LYS A 80 9.317 5.720 -0.212 1.00 0.00 N ATOM 1215 CA LYS A 80 7.993 6.104 -0.649 1.00 0.00 C ATOM 1216 C LYS A 80 8.041 7.503 -1.243 1.00 0.00 C ATOM 1217 O LYS A 80 7.949 8.499 -0.522 1.00 0.00 O ATOM 1218 CB LYS A 80 7.033 6.062 0.538 1.00 0.00 C ATOM 1219 CG LYS A 80 5.569 6.007 0.149 1.00 0.00 C ATOM 1220 CD LYS A 80 4.647 6.108 1.360 1.00 0.00 C ATOM 1221 CE LYS A 80 4.841 4.961 2.350 1.00 0.00 C ATOM 1222 NZ LYS A 80 5.985 5.185 3.281 1.00 0.00 N ATOM 0 H LYS A 80 9.522 5.945 0.762 1.00 0.00 H new ATOM 0 HA LYS A 80 7.640 5.410 -1.412 1.00 0.00 H new ATOM 0 HB2 LYS A 80 7.268 5.192 1.151 1.00 0.00 H new ATOM 0 HB3 LYS A 80 7.200 6.943 1.158 1.00 0.00 H new ATOM 0 HG2 LYS A 80 5.348 6.820 -0.543 1.00 0.00 H new ATOM 0 HG3 LYS A 80 5.370 5.075 -0.380 1.00 0.00 H new ATOM 0 HD2 LYS A 80 4.826 7.055 1.869 1.00 0.00 H new ATOM 0 HD3 LYS A 80 3.611 6.119 1.022 1.00 0.00 H new ATOM 0 HE2 LYS A 80 3.927 4.830 2.930 1.00 0.00 H new ATOM 0 HE3 LYS A 80 5.004 4.035 1.798 1.00 0.00 H new ATOM 0 HZ1 LYS A 80 5.718 4.879 4.238 1.00 0.00 H new ATOM 0 HZ2 LYS A 80 6.808 4.636 2.958 1.00 0.00 H new ATOM 0 HZ3 LYS A 80 6.228 6.196 3.296 1.00 0.00 H new ATOM 1236 N GLU A 81 8.168 7.545 -2.565 1.00 0.00 N ATOM 1237 CA GLU A 81 8.273 8.787 -3.330 1.00 0.00 C ATOM 1238 C GLU A 81 9.483 9.630 -2.932 1.00 0.00 C ATOM 1239 O GLU A 81 9.605 10.101 -1.803 1.00 0.00 O ATOM 1240 CB GLU A 81 6.994 9.613 -3.243 1.00 0.00 C ATOM 1241 CG GLU A 81 5.952 9.197 -4.264 1.00 0.00 C ATOM 1242 CD GLU A 81 6.490 9.236 -5.680 1.00 0.00 C ATOM 1243 OE1 GLU A 81 6.727 8.157 -6.264 1.00 0.00 O ATOM 1244 OE2 GLU A 81 6.693 10.346 -6.213 1.00 0.00 O ATOM 0 H GLU A 81 8.202 6.707 -3.145 1.00 0.00 H new ATOM 0 HA GLU A 81 8.419 8.486 -4.367 1.00 0.00 H new ATOM 0 HB2 GLU A 81 6.573 9.517 -2.242 1.00 0.00 H new ATOM 0 HB3 GLU A 81 7.237 10.666 -3.387 1.00 0.00 H new ATOM 0 HG2 GLU A 81 5.605 8.189 -4.037 1.00 0.00 H new ATOM 0 HG3 GLU A 81 5.087 9.856 -4.187 1.00 0.00 H new ATOM 1251 N ILE A 82 10.369 9.821 -3.891 1.00 0.00 N ATOM 1252 CA ILE A 82 11.547 10.651 -3.701 1.00 0.00 C ATOM 1253 C ILE A 82 11.182 12.119 -3.887 1.00 0.00 C ATOM 1254 O ILE A 82 11.254 12.882 -2.903 1.00 0.00 O ATOM 1255 CB ILE A 82 12.676 10.276 -4.686 1.00 0.00 C ATOM 1256 CG1 ILE A 82 13.047 8.800 -4.530 1.00 0.00 C ATOM 1257 CG2 ILE A 82 13.897 11.160 -4.458 1.00 0.00 C ATOM 1258 CD1 ILE A 82 14.100 8.328 -5.510 1.00 0.00 C ATOM 1259 OXT ILE A 82 10.787 12.493 -5.012 1.00 0.00 O ATOM 0 H ILE A 82 10.295 9.408 -4.821 1.00 0.00 H new ATOM 0 HA ILE A 82 11.910 10.481 -2.687 1.00 0.00 H new ATOM 0 HB ILE A 82 12.319 10.439 -5.703 1.00 0.00 H new ATOM 0 HG12 ILE A 82 13.407 8.631 -3.515 1.00 0.00 H new ATOM 0 HG13 ILE A 82 12.150 8.194 -4.655 1.00 0.00 H new ATOM 0 HG21 ILE A 82 14.683 10.883 -5.160 1.00 0.00 H new ATOM 0 HG22 ILE A 82 13.624 12.204 -4.612 1.00 0.00 H new ATOM 0 HG23 ILE A 82 14.258 11.026 -3.438 1.00 0.00 H new ATOM 0 HD11 ILE A 82 14.310 7.272 -5.338 1.00 0.00 H new ATOM 0 HD12 ILE A 82 13.736 8.464 -6.528 1.00 0.00 H new ATOM 0 HD13 ILE A 82 15.013 8.907 -5.370 1.00 0.00 H new TER 1271 ILE A 82