USER MOD reduce.3.24.130724 H: found=0, std=0, add=495, rem=0, adj=19 USER MOD reduce.3.24.130724 removed 492 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 42 HIS HD1 : A 42 HIS ND1 : A 401 ZNZN :(H bumps) USER MOD Single : A 1 GLY N :NH3+ -114:sc= 0.0579 (180deg=0) USER MOD Single : A 2 SER OG : rot 36:sc= 0.0532 USER MOD Single : A 3 SER OG : rot 180:sc= 0 USER MOD Single : A 5 SER OG : rot 180:sc= 0 USER MOD Single : A 6 SER OG : rot 180:sc= 0 USER MOD Single : A 8 THR OG1 : rot 180:sc= 0 USER MOD Single : A 13 SER OG : rot 180:sc= 0 USER MOD Single : A 15 THR OG1 : rot 180:sc= 0 USER MOD Single : A 17 SER OG : rot 24:sc= 0.978 USER MOD Single : A 22 MET CE :methyl -119:sc= 0 (180deg=-0.00637) USER MOD Single : A 25 TYR OH : rot 180:sc= 0 USER MOD Single : A 26 SER OG : rot 180:sc= 0 USER MOD Single : A 30 GLN : amide:sc= -1.32 X(o=-1.3,f=-1.4) USER MOD Single : A 31 ASN : amide:sc= -0.0202 K(o=-0.02,f=-0.79) USER MOD Single : A 37 SER OG : rot 180:sc= 0 USER MOD Single : A 38 THR OG1 : rot 142:sc= 1.03 USER MOD Single : A 46 SER OG : rot 170:sc= -0.0586 USER MOD Single : A 47 GLN : amide:sc= -1.3 K(o=-1.3,f=-2.4!) USER MOD Single : A 52 SER OG : rot 130:sc= 0 USER MOD Single : A 54 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 55 ASN : amide:sc= -0.0824 K(o=-0.082,f=-1.3) USER MOD Single : A 57 ASN : amide:sc= -0.124 K(o=-0.12,f=-1.9!) USER MOD Single : A 58 THR OG1 : rot -170:sc= -0.0151 USER MOD Single : A 61 THR OG1 : rot 180:sc= 0 USER MOD Single : A 64 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 65 LYS NZ :NH3+ -153:sc= -0.103 (180deg=-0.559) USER MOD Single : A 67 ASN : amide:sc= 0 X(o=0,f=-0.03) USER MOD Single : A 68 HIS : no HD1:sc= -0.764 K(o=-0.76,f=-1.8!) USER MOD Single : A 69 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -35.291 1.226 16.092 1.00 0.00 N ATOM 2 CA GLY A 1 -34.167 1.245 15.175 1.00 0.00 C ATOM 3 C GLY A 1 -33.905 -0.111 14.550 1.00 0.00 C ATOM 4 O GLY A 1 -34.353 -1.136 15.064 1.00 0.00 O ATOM 0 H1 GLY A 1 -36.060 1.813 15.711 1.00 0.00 H new ATOM 0 H2 GLY A 1 -35.627 0.249 16.209 1.00 0.00 H new ATOM 0 H3 GLY A 1 -34.993 1.602 17.015 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -34.357 1.974 14.387 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -33.274 1.575 15.706 1.00 0.00 H new ATOM 8 N SER A 2 -33.177 -0.118 13.437 1.00 0.00 N ATOM 9 CA SER A 2 -32.861 -1.358 12.739 1.00 0.00 C ATOM 10 C SER A 2 -31.358 -1.482 12.505 1.00 0.00 C ATOM 11 O SER A 2 -30.721 -0.560 11.995 1.00 0.00 O ATOM 12 CB SER A 2 -33.603 -1.419 11.402 1.00 0.00 C ATOM 13 OG SER A 2 -33.326 -0.276 10.612 1.00 0.00 O ATOM 0 H SER A 2 -32.796 0.721 13.000 1.00 0.00 H new ATOM 0 HA SER A 2 -33.184 -2.190 13.364 1.00 0.00 H new ATOM 0 HB2 SER A 2 -33.310 -2.319 10.861 1.00 0.00 H new ATOM 0 HB3 SER A 2 -34.676 -1.490 11.581 1.00 0.00 H new ATOM 0 HG SER A 2 -32.394 -0.004 10.745 1.00 0.00 H new ATOM 19 N SER A 3 -30.799 -2.627 12.882 1.00 0.00 N ATOM 20 CA SER A 3 -29.371 -2.871 12.717 1.00 0.00 C ATOM 21 C SER A 3 -29.082 -4.367 12.633 1.00 0.00 C ATOM 22 O SER A 3 -29.617 -5.159 13.408 1.00 0.00 O ATOM 23 CB SER A 3 -28.590 -2.254 13.878 1.00 0.00 C ATOM 24 OG SER A 3 -28.685 -3.057 15.042 1.00 0.00 O ATOM 0 H SER A 3 -31.313 -3.400 13.304 1.00 0.00 H new ATOM 0 HA SER A 3 -29.053 -2.404 11.785 1.00 0.00 H new ATOM 0 HB2 SER A 3 -27.543 -2.140 13.596 1.00 0.00 H new ATOM 0 HB3 SER A 3 -28.974 -1.256 14.089 1.00 0.00 H new ATOM 0 HG SER A 3 -28.176 -2.641 15.769 1.00 0.00 H new ATOM 30 N GLY A 4 -28.230 -4.747 11.685 1.00 0.00 N ATOM 31 CA GLY A 4 -27.884 -6.146 11.516 1.00 0.00 C ATOM 32 C GLY A 4 -26.395 -6.395 11.651 1.00 0.00 C ATOM 33 O GLY A 4 -25.592 -5.805 10.928 1.00 0.00 O ATOM 0 H GLY A 4 -27.774 -4.111 11.031 1.00 0.00 H new ATOM 0 HA2 GLY A 4 -28.417 -6.741 12.257 1.00 0.00 H new ATOM 0 HA3 GLY A 4 -28.218 -6.484 10.535 1.00 0.00 H new ATOM 37 N SER A 5 -26.024 -7.269 12.581 1.00 0.00 N ATOM 38 CA SER A 5 -24.621 -7.591 12.812 1.00 0.00 C ATOM 39 C SER A 5 -24.035 -8.351 11.626 1.00 0.00 C ATOM 40 O SER A 5 -24.741 -9.085 10.936 1.00 0.00 O ATOM 41 CB SER A 5 -24.469 -8.420 14.089 1.00 0.00 C ATOM 42 OG SER A 5 -24.961 -7.715 15.216 1.00 0.00 O ATOM 0 H SER A 5 -26.676 -7.767 13.187 1.00 0.00 H new ATOM 0 HA SER A 5 -24.074 -6.655 12.928 1.00 0.00 H new ATOM 0 HB2 SER A 5 -25.008 -9.362 13.981 1.00 0.00 H new ATOM 0 HB3 SER A 5 -23.419 -8.669 14.242 1.00 0.00 H new ATOM 0 HG SER A 5 -24.854 -8.266 16.019 1.00 0.00 H new ATOM 48 N SER A 6 -22.739 -8.168 11.396 1.00 0.00 N ATOM 49 CA SER A 6 -22.057 -8.833 10.292 1.00 0.00 C ATOM 50 C SER A 6 -20.544 -8.685 10.419 1.00 0.00 C ATOM 51 O SER A 6 -20.036 -7.600 10.698 1.00 0.00 O ATOM 52 CB SER A 6 -22.527 -8.257 8.954 1.00 0.00 C ATOM 53 OG SER A 6 -21.890 -8.907 7.868 1.00 0.00 O ATOM 0 H SER A 6 -22.140 -7.565 11.960 1.00 0.00 H new ATOM 0 HA SER A 6 -22.305 -9.894 10.331 1.00 0.00 H new ATOM 0 HB2 SER A 6 -23.608 -8.369 8.866 1.00 0.00 H new ATOM 0 HB3 SER A 6 -22.313 -7.189 8.919 1.00 0.00 H new ATOM 0 HG SER A 6 -22.208 -8.523 7.025 1.00 0.00 H new ATOM 59 N GLY A 7 -19.828 -9.786 10.212 1.00 0.00 N ATOM 60 CA GLY A 7 -18.380 -9.759 10.308 1.00 0.00 C ATOM 61 C GLY A 7 -17.762 -11.131 10.132 1.00 0.00 C ATOM 62 O GLY A 7 -16.927 -11.553 10.933 1.00 0.00 O ATOM 0 H GLY A 7 -20.225 -10.696 9.979 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -17.981 -9.084 9.550 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -18.091 -9.355 11.278 1.00 0.00 H new ATOM 66 N THR A 8 -18.172 -11.833 9.080 1.00 0.00 N ATOM 67 CA THR A 8 -17.655 -13.167 8.802 1.00 0.00 C ATOM 68 C THR A 8 -16.945 -13.212 7.454 1.00 0.00 C ATOM 69 O THR A 8 -17.205 -12.390 6.577 1.00 0.00 O ATOM 70 CB THR A 8 -18.780 -14.219 8.813 1.00 0.00 C ATOM 71 OG1 THR A 8 -19.529 -14.124 10.030 1.00 0.00 O ATOM 72 CG2 THR A 8 -18.210 -15.623 8.670 1.00 0.00 C ATOM 0 H THR A 8 -18.861 -11.499 8.406 1.00 0.00 H new ATOM 0 HA THR A 8 -16.942 -13.401 9.593 1.00 0.00 H new ATOM 0 HB THR A 8 -19.438 -14.023 7.966 1.00 0.00 H new ATOM 0 HG1 THR A 8 -20.243 -14.795 10.028 1.00 0.00 H new ATOM 0 HG21 THR A 8 -19.023 -16.349 8.680 1.00 0.00 H new ATOM 0 HG22 THR A 8 -17.666 -15.701 7.728 1.00 0.00 H new ATOM 0 HG23 THR A 8 -17.532 -15.826 9.499 1.00 0.00 H new ATOM 80 N GLY A 9 -16.047 -14.180 7.295 1.00 0.00 N ATOM 81 CA GLY A 9 -15.313 -14.314 6.050 1.00 0.00 C ATOM 82 C GLY A 9 -13.864 -14.699 6.270 1.00 0.00 C ATOM 83 O GLY A 9 -13.012 -13.837 6.491 1.00 0.00 O ATOM 0 H GLY A 9 -15.815 -14.874 8.006 1.00 0.00 H new ATOM 0 HA2 GLY A 9 -15.795 -15.067 5.427 1.00 0.00 H new ATOM 0 HA3 GLY A 9 -15.356 -13.372 5.503 1.00 0.00 H new ATOM 87 N LEU A 10 -13.582 -15.995 6.210 1.00 0.00 N ATOM 88 CA LEU A 10 -12.225 -16.493 6.406 1.00 0.00 C ATOM 89 C LEU A 10 -11.779 -17.341 5.218 1.00 0.00 C ATOM 90 O LEU A 10 -12.179 -18.497 5.084 1.00 0.00 O ATOM 91 CB LEU A 10 -12.143 -17.315 7.693 1.00 0.00 C ATOM 92 CG LEU A 10 -12.397 -16.553 8.994 1.00 0.00 C ATOM 93 CD1 LEU A 10 -13.875 -16.583 9.351 1.00 0.00 C ATOM 94 CD2 LEU A 10 -11.561 -17.134 10.125 1.00 0.00 C ATOM 0 H LEU A 10 -14.275 -16.721 6.027 1.00 0.00 H new ATOM 0 HA LEU A 10 -11.558 -15.635 6.487 1.00 0.00 H new ATOM 0 HB2 LEU A 10 -12.864 -18.130 7.626 1.00 0.00 H new ATOM 0 HB3 LEU A 10 -11.153 -17.768 7.748 1.00 0.00 H new ATOM 0 HG LEU A 10 -12.101 -15.514 8.847 1.00 0.00 H new ATOM 0 HD11 LEU A 10 -14.036 -16.036 10.280 1.00 0.00 H new ATOM 0 HD12 LEU A 10 -14.452 -16.119 8.551 1.00 0.00 H new ATOM 0 HD13 LEU A 10 -14.198 -17.616 9.478 1.00 0.00 H new ATOM 0 HD21 LEU A 10 -11.755 -16.579 11.043 1.00 0.00 H new ATOM 0 HD22 LEU A 10 -11.825 -18.181 10.272 1.00 0.00 H new ATOM 0 HD23 LEU A 10 -10.504 -17.058 9.872 1.00 0.00 H new ATOM 106 N ARG A 11 -10.947 -16.758 4.361 1.00 0.00 N ATOM 107 CA ARG A 11 -10.446 -17.460 3.186 1.00 0.00 C ATOM 108 C ARG A 11 -9.002 -17.064 2.891 1.00 0.00 C ATOM 109 O ARG A 11 -8.567 -15.949 3.178 1.00 0.00 O ATOM 110 CB ARG A 11 -11.327 -17.159 1.972 1.00 0.00 C ATOM 111 CG ARG A 11 -12.688 -17.833 2.024 1.00 0.00 C ATOM 112 CD ARG A 11 -12.629 -19.250 1.476 1.00 0.00 C ATOM 113 NE ARG A 11 -12.299 -20.225 2.511 1.00 0.00 N ATOM 114 CZ ARG A 11 -11.785 -21.424 2.256 1.00 0.00 C ATOM 115 NH1 ARG A 11 -11.545 -21.793 1.005 1.00 0.00 N ATOM 116 NH2 ARG A 11 -11.511 -22.255 3.253 1.00 0.00 N ATOM 0 H ARG A 11 -10.606 -15.802 4.459 1.00 0.00 H new ATOM 0 HA ARG A 11 -10.476 -18.530 3.392 1.00 0.00 H new ATOM 0 HB2 ARG A 11 -11.468 -16.081 1.895 1.00 0.00 H new ATOM 0 HB3 ARG A 11 -10.807 -17.478 1.069 1.00 0.00 H new ATOM 0 HG2 ARG A 11 -13.046 -17.854 3.053 1.00 0.00 H new ATOM 0 HG3 ARG A 11 -13.407 -17.249 1.449 1.00 0.00 H new ATOM 0 HD2 ARG A 11 -13.590 -19.506 1.030 1.00 0.00 H new ATOM 0 HD3 ARG A 11 -11.885 -19.300 0.681 1.00 0.00 H new ATOM 0 HE ARG A 11 -12.472 -19.972 3.484 1.00 0.00 H new ATOM 0 HH11 ARG A 11 -11.755 -21.156 0.236 1.00 0.00 H new ATOM 0 HH12 ARG A 11 -11.151 -22.714 0.812 1.00 0.00 H new ATOM 0 HH21 ARG A 11 -11.695 -21.974 4.216 1.00 0.00 H new ATOM 0 HH22 ARG A 11 -11.117 -23.175 3.056 1.00 0.00 H new ATOM 130 N PRO A 12 -8.240 -18.000 2.304 1.00 0.00 N ATOM 131 CA PRO A 12 -6.834 -17.772 1.958 1.00 0.00 C ATOM 132 C PRO A 12 -6.673 -16.781 0.810 1.00 0.00 C ATOM 133 O PRO A 12 -5.556 -16.468 0.400 1.00 0.00 O ATOM 134 CB PRO A 12 -6.343 -19.160 1.539 1.00 0.00 C ATOM 135 CG PRO A 12 -7.569 -19.874 1.083 1.00 0.00 C ATOM 136 CD PRO A 12 -8.693 -19.351 1.934 1.00 0.00 C ATOM 0 HA PRO A 12 -6.275 -17.339 2.787 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -5.603 -19.094 0.741 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -5.869 -19.680 2.371 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -7.760 -19.686 0.026 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -7.459 -20.952 1.201 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -9.634 -19.323 1.384 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -8.856 -19.975 2.813 1.00 0.00 H new ATOM 144 N SER A 13 -7.797 -16.291 0.296 1.00 0.00 N ATOM 145 CA SER A 13 -7.780 -15.337 -0.807 1.00 0.00 C ATOM 146 C SER A 13 -7.162 -14.012 -0.371 1.00 0.00 C ATOM 147 O SER A 13 -7.781 -13.235 0.355 1.00 0.00 O ATOM 148 CB SER A 13 -9.199 -15.104 -1.330 1.00 0.00 C ATOM 149 OG SER A 13 -9.179 -14.631 -2.665 1.00 0.00 O ATOM 0 H SER A 13 -8.730 -16.539 0.625 1.00 0.00 H new ATOM 0 HA SER A 13 -7.170 -15.756 -1.607 1.00 0.00 H new ATOM 0 HB2 SER A 13 -9.766 -16.033 -1.279 1.00 0.00 H new ATOM 0 HB3 SER A 13 -9.711 -14.383 -0.693 1.00 0.00 H new ATOM 0 HG SER A 13 -10.098 -14.492 -2.976 1.00 0.00 H new ATOM 155 N GLY A 14 -5.936 -13.761 -0.820 1.00 0.00 N ATOM 156 CA GLY A 14 -5.254 -12.530 -0.466 1.00 0.00 C ATOM 157 C GLY A 14 -5.055 -12.387 1.030 1.00 0.00 C ATOM 158 O GLY A 14 -5.910 -11.842 1.729 1.00 0.00 O ATOM 0 H GLY A 14 -5.403 -14.388 -1.423 1.00 0.00 H new ATOM 0 HA2 GLY A 14 -4.284 -12.500 -0.963 1.00 0.00 H new ATOM 0 HA3 GLY A 14 -5.828 -11.681 -0.836 1.00 0.00 H new ATOM 162 N THR A 15 -3.923 -12.878 1.525 1.00 0.00 N ATOM 163 CA THR A 15 -3.616 -12.805 2.948 1.00 0.00 C ATOM 164 C THR A 15 -3.145 -11.409 3.337 1.00 0.00 C ATOM 165 O THR A 15 -2.069 -11.243 3.911 1.00 0.00 O ATOM 166 CB THR A 15 -2.534 -13.828 3.342 1.00 0.00 C ATOM 167 OG1 THR A 15 -2.720 -15.045 2.609 1.00 0.00 O ATOM 168 CG2 THR A 15 -2.580 -14.117 4.834 1.00 0.00 C ATOM 0 H THR A 15 -3.204 -13.331 0.961 1.00 0.00 H new ATOM 0 HA THR A 15 -4.537 -13.037 3.483 1.00 0.00 H new ATOM 0 HB THR A 15 -1.559 -13.404 3.100 1.00 0.00 H new ATOM 0 HG1 THR A 15 -2.027 -15.690 2.864 1.00 0.00 H new ATOM 0 HG21 THR A 15 -1.807 -14.842 5.088 1.00 0.00 H new ATOM 0 HG22 THR A 15 -2.409 -13.194 5.389 1.00 0.00 H new ATOM 0 HG23 THR A 15 -3.557 -14.522 5.096 1.00 0.00 H new ATOM 176 N VAL A 16 -3.958 -10.406 3.023 1.00 0.00 N ATOM 177 CA VAL A 16 -3.626 -9.023 3.342 1.00 0.00 C ATOM 178 C VAL A 16 -4.462 -8.512 4.510 1.00 0.00 C ATOM 179 O VAL A 16 -5.683 -8.668 4.528 1.00 0.00 O ATOM 180 CB VAL A 16 -3.840 -8.099 2.128 1.00 0.00 C ATOM 181 CG1 VAL A 16 -2.853 -8.435 1.020 1.00 0.00 C ATOM 182 CG2 VAL A 16 -5.273 -8.204 1.626 1.00 0.00 C ATOM 0 H VAL A 16 -4.852 -10.526 2.547 1.00 0.00 H new ATOM 0 HA VAL A 16 -2.572 -9.007 3.619 1.00 0.00 H new ATOM 0 HB VAL A 16 -3.662 -7.070 2.440 1.00 0.00 H new ATOM 0 HG11 VAL A 16 -3.020 -7.772 0.171 1.00 0.00 H new ATOM 0 HG12 VAL A 16 -1.835 -8.305 1.388 1.00 0.00 H new ATOM 0 HG13 VAL A 16 -2.996 -9.469 0.706 1.00 0.00 H new ATOM 0 HG21 VAL A 16 -5.407 -7.545 0.768 1.00 0.00 H new ATOM 0 HG22 VAL A 16 -5.480 -9.232 1.330 1.00 0.00 H new ATOM 0 HG23 VAL A 16 -5.959 -7.910 2.420 1.00 0.00 H new ATOM 192 N SER A 17 -3.796 -7.899 5.484 1.00 0.00 N ATOM 193 CA SER A 17 -4.478 -7.367 6.658 1.00 0.00 C ATOM 194 C SER A 17 -3.943 -5.984 7.016 1.00 0.00 C ATOM 195 O SER A 17 -2.804 -5.842 7.462 1.00 0.00 O ATOM 196 CB SER A 17 -4.307 -8.316 7.846 1.00 0.00 C ATOM 197 OG SER A 17 -2.958 -8.356 8.277 1.00 0.00 O ATOM 0 H SER A 17 -2.786 -7.759 5.483 1.00 0.00 H new ATOM 0 HA SER A 17 -5.539 -7.278 6.423 1.00 0.00 H new ATOM 0 HB2 SER A 17 -4.945 -7.993 8.668 1.00 0.00 H new ATOM 0 HB3 SER A 17 -4.632 -9.318 7.565 1.00 0.00 H new ATOM 0 HG SER A 17 -2.504 -7.530 8.008 1.00 0.00 H new ATOM 203 N CYS A 18 -4.774 -4.966 6.818 1.00 0.00 N ATOM 204 CA CYS A 18 -4.388 -3.593 7.119 1.00 0.00 C ATOM 205 C CYS A 18 -4.366 -3.352 8.626 1.00 0.00 C ATOM 206 O CYS A 18 -5.383 -3.460 9.312 1.00 0.00 O ATOM 207 CB CYS A 18 -5.351 -2.612 6.448 1.00 0.00 C ATOM 208 SG CYS A 18 -5.067 -0.869 6.895 1.00 0.00 S ATOM 0 H CYS A 18 -5.720 -5.067 6.450 1.00 0.00 H new ATOM 0 HA CYS A 18 -3.384 -3.430 6.728 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -5.265 -2.717 5.367 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -6.373 -2.883 6.714 1.00 0.00 H new ATOM 213 N PRO A 19 -3.180 -3.017 9.154 1.00 0.00 N ATOM 214 CA PRO A 19 -2.996 -2.752 10.584 1.00 0.00 C ATOM 215 C PRO A 19 -3.668 -1.457 11.025 1.00 0.00 C ATOM 216 O PRO A 19 -3.813 -1.197 12.220 1.00 0.00 O ATOM 217 CB PRO A 19 -1.477 -2.644 10.733 1.00 0.00 C ATOM 218 CG PRO A 19 -0.993 -2.229 9.386 1.00 0.00 C ATOM 219 CD PRO A 19 -1.926 -2.870 8.396 1.00 0.00 C ATOM 0 HA PRO A 19 -3.444 -3.529 11.203 1.00 0.00 H new ATOM 0 HB2 PRO A 19 -1.205 -1.913 11.494 1.00 0.00 H new ATOM 0 HB3 PRO A 19 -1.040 -3.596 11.035 1.00 0.00 H new ATOM 0 HG2 PRO A 19 -1.002 -1.144 9.285 1.00 0.00 H new ATOM 0 HG3 PRO A 19 0.034 -2.555 9.223 1.00 0.00 H new ATOM 0 HD2 PRO A 19 -2.062 -2.248 7.511 1.00 0.00 H new ATOM 0 HD3 PRO A 19 -1.548 -3.833 8.054 1.00 0.00 H new ATOM 227 N ILE A 20 -4.078 -0.648 10.053 1.00 0.00 N ATOM 228 CA ILE A 20 -4.737 0.620 10.342 1.00 0.00 C ATOM 229 C ILE A 20 -6.212 0.412 10.666 1.00 0.00 C ATOM 230 O ILE A 20 -6.636 0.569 11.811 1.00 0.00 O ATOM 231 CB ILE A 20 -4.615 1.600 9.160 1.00 0.00 C ATOM 232 CG1 ILE A 20 -3.176 1.631 8.641 1.00 0.00 C ATOM 233 CG2 ILE A 20 -5.064 2.992 9.578 1.00 0.00 C ATOM 234 CD1 ILE A 20 -2.202 2.279 9.600 1.00 0.00 C ATOM 0 H ILE A 20 -3.965 -0.848 9.059 1.00 0.00 H new ATOM 0 HA ILE A 20 -4.234 1.046 11.210 1.00 0.00 H new ATOM 0 HB ILE A 20 -5.264 1.257 8.354 1.00 0.00 H new ATOM 0 HG12 ILE A 20 -2.849 0.611 8.438 1.00 0.00 H new ATOM 0 HG13 ILE A 20 -3.152 2.168 7.693 1.00 0.00 H new ATOM 0 HG21 ILE A 20 -4.972 3.673 8.732 1.00 0.00 H new ATOM 0 HG22 ILE A 20 -6.104 2.956 9.904 1.00 0.00 H new ATOM 0 HG23 ILE A 20 -4.439 3.345 10.398 1.00 0.00 H new ATOM 0 HD11 ILE A 20 -1.202 2.266 9.167 1.00 0.00 H new ATOM 0 HD12 ILE A 20 -2.504 3.310 9.784 1.00 0.00 H new ATOM 0 HD13 ILE A 20 -2.197 1.729 10.541 1.00 0.00 H new ATOM 246 N CYS A 21 -6.991 0.055 9.650 1.00 0.00 N ATOM 247 CA CYS A 21 -8.419 -0.176 9.825 1.00 0.00 C ATOM 248 C CYS A 21 -8.680 -1.575 10.377 1.00 0.00 C ATOM 249 O CYS A 21 -9.612 -1.783 11.153 1.00 0.00 O ATOM 250 CB CYS A 21 -9.153 0.004 8.495 1.00 0.00 C ATOM 251 SG CYS A 21 -8.663 -1.189 7.208 1.00 0.00 S ATOM 0 H CYS A 21 -6.656 -0.081 8.696 1.00 0.00 H new ATOM 0 HA CYS A 21 -8.795 0.555 10.541 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -10.225 -0.085 8.669 1.00 0.00 H new ATOM 0 HB3 CYS A 21 -8.973 1.014 8.127 1.00 0.00 H new ATOM 256 N MET A 22 -7.849 -2.530 9.970 1.00 0.00 N ATOM 257 CA MET A 22 -7.989 -3.908 10.425 1.00 0.00 C ATOM 258 C MET A 22 -9.342 -4.481 10.016 1.00 0.00 C ATOM 259 O MET A 22 -10.046 -5.078 10.831 1.00 0.00 O ATOM 260 CB MET A 22 -7.827 -3.985 11.944 1.00 0.00 C ATOM 261 CG MET A 22 -6.378 -3.969 12.403 1.00 0.00 C ATOM 262 SD MET A 22 -6.218 -3.914 14.198 1.00 0.00 S ATOM 263 CE MET A 22 -6.509 -2.174 14.510 1.00 0.00 C ATOM 0 H MET A 22 -7.073 -2.375 9.327 1.00 0.00 H new ATOM 0 HA MET A 22 -7.206 -4.501 9.953 1.00 0.00 H new ATOM 0 HB2 MET A 22 -8.353 -3.146 12.400 1.00 0.00 H new ATOM 0 HB3 MET A 22 -8.304 -4.896 12.306 1.00 0.00 H new ATOM 0 HG2 MET A 22 -5.871 -4.857 12.024 1.00 0.00 H new ATOM 0 HG3 MET A 22 -5.874 -3.105 11.971 1.00 0.00 H new ATOM 0 HE1 MET A 22 -5.628 -1.736 14.978 1.00 0.00 H new ATOM 0 HE2 MET A 22 -6.711 -1.664 13.568 1.00 0.00 H new ATOM 0 HE3 MET A 22 -7.366 -2.062 15.174 1.00 0.00 H new ATOM 273 N ASP A 23 -9.700 -4.296 8.750 1.00 0.00 N ATOM 274 CA ASP A 23 -10.969 -4.795 8.233 1.00 0.00 C ATOM 275 C ASP A 23 -10.747 -5.979 7.298 1.00 0.00 C ATOM 276 O ASP A 23 -11.089 -7.115 7.626 1.00 0.00 O ATOM 277 CB ASP A 23 -11.718 -3.682 7.498 1.00 0.00 C ATOM 278 CG ASP A 23 -13.223 -3.855 7.564 1.00 0.00 C ATOM 279 OD1 ASP A 23 -13.677 -4.931 8.005 1.00 0.00 O ATOM 280 OD2 ASP A 23 -13.946 -2.914 7.174 1.00 0.00 O ATOM 0 H ASP A 23 -9.129 -3.804 8.063 1.00 0.00 H new ATOM 0 HA ASP A 23 -11.570 -5.130 9.078 1.00 0.00 H new ATOM 0 HB2 ASP A 23 -11.447 -2.719 7.930 1.00 0.00 H new ATOM 0 HB3 ASP A 23 -11.403 -3.663 6.455 1.00 0.00 H new ATOM 285 N GLY A 24 -10.172 -5.706 6.131 1.00 0.00 N ATOM 286 CA GLY A 24 -9.915 -6.759 5.166 1.00 0.00 C ATOM 287 C GLY A 24 -10.102 -6.293 3.736 1.00 0.00 C ATOM 288 O GLY A 24 -10.663 -5.225 3.492 1.00 0.00 O ATOM 0 H GLY A 24 -9.879 -4.774 5.837 1.00 0.00 H new ATOM 0 HA2 GLY A 24 -8.897 -7.125 5.295 1.00 0.00 H new ATOM 0 HA3 GLY A 24 -10.583 -7.598 5.362 1.00 0.00 H new ATOM 292 N TYR A 25 -9.630 -7.095 2.788 1.00 0.00 N ATOM 293 CA TYR A 25 -9.744 -6.756 1.374 1.00 0.00 C ATOM 294 C TYR A 25 -11.206 -6.720 0.940 1.00 0.00 C ATOM 295 O TYR A 25 -11.662 -5.749 0.336 1.00 0.00 O ATOM 296 CB TYR A 25 -8.973 -7.766 0.523 1.00 0.00 C ATOM 297 CG TYR A 25 -8.784 -7.329 -0.912 1.00 0.00 C ATOM 298 CD1 TYR A 25 -9.877 -7.086 -1.735 1.00 0.00 C ATOM 299 CD2 TYR A 25 -7.512 -7.157 -1.445 1.00 0.00 C ATOM 300 CE1 TYR A 25 -9.709 -6.688 -3.047 1.00 0.00 C ATOM 301 CE2 TYR A 25 -7.335 -6.757 -2.756 1.00 0.00 C ATOM 302 CZ TYR A 25 -8.437 -6.524 -3.553 1.00 0.00 C ATOM 303 OH TYR A 25 -8.265 -6.125 -4.858 1.00 0.00 O ATOM 0 H TYR A 25 -9.165 -7.984 2.973 1.00 0.00 H new ATOM 0 HA TYR A 25 -9.315 -5.765 1.227 1.00 0.00 H new ATOM 0 HB2 TYR A 25 -7.995 -7.937 0.974 1.00 0.00 H new ATOM 0 HB3 TYR A 25 -9.502 -8.719 0.537 1.00 0.00 H new ATOM 0 HD1 TYR A 25 -10.875 -7.210 -1.342 1.00 0.00 H new ATOM 0 HD2 TYR A 25 -6.647 -7.339 -0.824 1.00 0.00 H new ATOM 0 HE1 TYR A 25 -10.570 -6.506 -3.673 1.00 0.00 H new ATOM 0 HE2 TYR A 25 -6.340 -6.628 -3.154 1.00 0.00 H new ATOM 0 HH TYR A 25 -7.308 -6.056 -5.056 1.00 0.00 H new ATOM 313 N SER A 26 -11.937 -7.785 1.253 1.00 0.00 N ATOM 314 CA SER A 26 -13.347 -7.878 0.893 1.00 0.00 C ATOM 315 C SER A 26 -14.124 -6.677 1.425 1.00 0.00 C ATOM 316 O SER A 26 -14.987 -6.130 0.740 1.00 0.00 O ATOM 317 CB SER A 26 -13.951 -9.173 1.439 1.00 0.00 C ATOM 318 OG SER A 26 -15.363 -9.163 1.330 1.00 0.00 O ATOM 0 H SER A 26 -11.576 -8.596 1.755 1.00 0.00 H new ATOM 0 HA SER A 26 -13.419 -7.883 -0.195 1.00 0.00 H new ATOM 0 HB2 SER A 26 -13.547 -10.025 0.892 1.00 0.00 H new ATOM 0 HB3 SER A 26 -13.665 -9.299 2.483 1.00 0.00 H new ATOM 0 HG SER A 26 -15.724 -10.002 1.684 1.00 0.00 H new ATOM 324 N GLU A 27 -13.809 -6.274 2.652 1.00 0.00 N ATOM 325 CA GLU A 27 -14.478 -5.139 3.278 1.00 0.00 C ATOM 326 C GLU A 27 -13.944 -3.821 2.725 1.00 0.00 C ATOM 327 O GLU A 27 -14.673 -3.065 2.083 1.00 0.00 O ATOM 328 CB GLU A 27 -14.291 -5.182 4.796 1.00 0.00 C ATOM 329 CG GLU A 27 -15.204 -6.176 5.494 1.00 0.00 C ATOM 330 CD GLU A 27 -16.599 -5.628 5.721 1.00 0.00 C ATOM 331 OE1 GLU A 27 -17.175 -5.061 4.769 1.00 0.00 O ATOM 332 OE2 GLU A 27 -17.114 -5.764 6.850 1.00 0.00 O ATOM 0 H GLU A 27 -13.096 -6.716 3.232 1.00 0.00 H new ATOM 0 HA GLU A 27 -15.542 -5.205 3.049 1.00 0.00 H new ATOM 0 HB2 GLU A 27 -13.254 -5.435 5.019 1.00 0.00 H new ATOM 0 HB3 GLU A 27 -14.471 -4.187 5.204 1.00 0.00 H new ATOM 0 HG2 GLU A 27 -15.268 -7.086 4.897 1.00 0.00 H new ATOM 0 HG3 GLU A 27 -14.767 -6.454 6.453 1.00 0.00 H new ATOM 339 N ILE A 28 -12.668 -3.553 2.981 1.00 0.00 N ATOM 340 CA ILE A 28 -12.036 -2.327 2.509 1.00 0.00 C ATOM 341 C ILE A 28 -12.616 -1.890 1.169 1.00 0.00 C ATOM 342 O ILE A 28 -12.936 -0.718 0.970 1.00 0.00 O ATOM 343 CB ILE A 28 -10.512 -2.498 2.366 1.00 0.00 C ATOM 344 CG1 ILE A 28 -9.871 -2.725 3.736 1.00 0.00 C ATOM 345 CG2 ILE A 28 -9.904 -1.281 1.685 1.00 0.00 C ATOM 346 CD1 ILE A 28 -8.627 -3.584 3.686 1.00 0.00 C ATOM 0 H ILE A 28 -12.052 -4.168 3.512 1.00 0.00 H new ATOM 0 HA ILE A 28 -12.238 -1.560 3.256 1.00 0.00 H new ATOM 0 HB ILE A 28 -10.316 -3.373 1.746 1.00 0.00 H new ATOM 0 HG12 ILE A 28 -9.619 -1.760 4.175 1.00 0.00 H new ATOM 0 HG13 ILE A 28 -10.600 -3.194 4.396 1.00 0.00 H new ATOM 0 HG21 ILE A 28 -8.827 -1.417 1.591 1.00 0.00 H new ATOM 0 HG22 ILE A 28 -10.342 -1.162 0.694 1.00 0.00 H new ATOM 0 HG23 ILE A 28 -10.107 -0.391 2.281 1.00 0.00 H new ATOM 0 HD11 ILE A 28 -8.226 -3.703 4.693 1.00 0.00 H new ATOM 0 HD12 ILE A 28 -8.877 -4.563 3.277 1.00 0.00 H new ATOM 0 HD13 ILE A 28 -7.880 -3.106 3.052 1.00 0.00 H new ATOM 358 N VAL A 29 -12.750 -2.842 0.250 1.00 0.00 N ATOM 359 CA VAL A 29 -13.295 -2.556 -1.072 1.00 0.00 C ATOM 360 C VAL A 29 -14.807 -2.371 -1.015 1.00 0.00 C ATOM 361 O VAL A 29 -15.351 -1.442 -1.611 1.00 0.00 O ATOM 362 CB VAL A 29 -12.964 -3.682 -2.070 1.00 0.00 C ATOM 363 CG1 VAL A 29 -11.460 -3.801 -2.261 1.00 0.00 C ATOM 364 CG2 VAL A 29 -13.557 -5.002 -1.600 1.00 0.00 C ATOM 0 H VAL A 29 -12.489 -3.817 0.397 1.00 0.00 H new ATOM 0 HA VAL A 29 -12.831 -1.630 -1.412 1.00 0.00 H new ATOM 0 HB VAL A 29 -13.409 -3.433 -3.033 1.00 0.00 H new ATOM 0 HG11 VAL A 29 -11.245 -4.601 -2.969 1.00 0.00 H new ATOM 0 HG12 VAL A 29 -11.067 -2.860 -2.646 1.00 0.00 H new ATOM 0 HG13 VAL A 29 -10.988 -4.027 -1.305 1.00 0.00 H new ATOM 0 HG21 VAL A 29 -13.313 -5.786 -2.317 1.00 0.00 H new ATOM 0 HG22 VAL A 29 -13.143 -5.260 -0.625 1.00 0.00 H new ATOM 0 HG23 VAL A 29 -14.640 -4.907 -1.521 1.00 0.00 H new ATOM 374 N GLN A 30 -15.480 -3.262 -0.294 1.00 0.00 N ATOM 375 CA GLN A 30 -16.931 -3.196 -0.159 1.00 0.00 C ATOM 376 C GLN A 30 -17.399 -1.752 -0.017 1.00 0.00 C ATOM 377 O GLN A 30 -18.328 -1.321 -0.698 1.00 0.00 O ATOM 378 CB GLN A 30 -17.390 -4.015 1.048 1.00 0.00 C ATOM 379 CG GLN A 30 -18.820 -4.517 0.935 1.00 0.00 C ATOM 380 CD GLN A 30 -19.815 -3.398 0.700 1.00 0.00 C ATOM 381 OE1 GLN A 30 -20.410 -3.295 -0.373 1.00 0.00 O ATOM 382 NE2 GLN A 30 -20.001 -2.551 1.706 1.00 0.00 N ATOM 0 H GLN A 30 -15.044 -4.037 0.205 1.00 0.00 H new ATOM 0 HA GLN A 30 -17.374 -3.615 -1.062 1.00 0.00 H new ATOM 0 HB2 GLN A 30 -16.723 -4.868 1.172 1.00 0.00 H new ATOM 0 HB3 GLN A 30 -17.298 -3.405 1.947 1.00 0.00 H new ATOM 0 HG2 GLN A 30 -18.886 -5.234 0.117 1.00 0.00 H new ATOM 0 HG3 GLN A 30 -19.087 -5.050 1.848 1.00 0.00 H new ATOM 0 HE21 GLN A 30 -19.486 -2.674 2.578 1.00 0.00 H new ATOM 0 HE22 GLN A 30 -20.658 -1.778 1.607 1.00 0.00 H new ATOM 391 N ASN A 31 -16.750 -1.009 0.874 1.00 0.00 N ATOM 392 CA ASN A 31 -17.101 0.387 1.106 1.00 0.00 C ATOM 393 C ASN A 31 -16.763 1.243 -0.111 1.00 0.00 C ATOM 394 O ASN A 31 -17.637 1.882 -0.695 1.00 0.00 O ATOM 395 CB ASN A 31 -16.368 0.921 2.339 1.00 0.00 C ATOM 396 CG ASN A 31 -16.933 0.368 3.633 1.00 0.00 C ATOM 397 OD1 ASN A 31 -18.143 0.177 3.763 1.00 0.00 O ATOM 398 ND2 ASN A 31 -16.059 0.108 4.597 1.00 0.00 N ATOM 0 H ASN A 31 -15.978 -1.351 1.447 1.00 0.00 H new ATOM 0 HA ASN A 31 -18.176 0.441 1.279 1.00 0.00 H new ATOM 0 HB2 ASN A 31 -15.311 0.665 2.269 1.00 0.00 H new ATOM 0 HB3 ASN A 31 -16.432 2.009 2.353 1.00 0.00 H new ATOM 0 HD21 ASN A 31 -16.381 -0.266 5.490 1.00 0.00 H new ATOM 0 HD22 ASN A 31 -15.065 0.282 4.445 1.00 0.00 H new ATOM 405 N GLY A 32 -15.488 1.250 -0.487 1.00 0.00 N ATOM 406 CA GLY A 32 -15.056 2.030 -1.632 1.00 0.00 C ATOM 407 C GLY A 32 -13.627 2.516 -1.498 1.00 0.00 C ATOM 408 O GLY A 32 -13.323 3.666 -1.814 1.00 0.00 O ATOM 0 H GLY A 32 -14.746 0.729 -0.019 1.00 0.00 H new ATOM 0 HA2 GLY A 32 -15.148 1.426 -2.534 1.00 0.00 H new ATOM 0 HA3 GLY A 32 -15.718 2.887 -1.754 1.00 0.00 H new ATOM 412 N ARG A 33 -12.747 1.639 -1.026 1.00 0.00 N ATOM 413 CA ARG A 33 -11.343 1.986 -0.847 1.00 0.00 C ATOM 414 C ARG A 33 -10.447 1.068 -1.674 1.00 0.00 C ATOM 415 O ARG A 33 -10.718 -0.125 -1.809 1.00 0.00 O ATOM 416 CB ARG A 33 -10.957 1.896 0.631 1.00 0.00 C ATOM 417 CG ARG A 33 -11.622 2.953 1.499 1.00 0.00 C ATOM 418 CD ARG A 33 -10.769 4.208 1.599 1.00 0.00 C ATOM 419 NE ARG A 33 -11.462 5.285 2.302 1.00 0.00 N ATOM 420 CZ ARG A 33 -12.337 6.098 1.722 1.00 0.00 C ATOM 421 NH1 ARG A 33 -12.625 5.957 0.435 1.00 0.00 N ATOM 422 NH2 ARG A 33 -12.926 7.054 2.428 1.00 0.00 N ATOM 0 H ARG A 33 -12.982 0.683 -0.761 1.00 0.00 H new ATOM 0 HA ARG A 33 -11.201 3.011 -1.191 1.00 0.00 H new ATOM 0 HB2 ARG A 33 -11.223 0.908 1.008 1.00 0.00 H new ATOM 0 HB3 ARG A 33 -9.875 1.991 0.722 1.00 0.00 H new ATOM 0 HG2 ARG A 33 -12.597 3.207 1.083 1.00 0.00 H new ATOM 0 HG3 ARG A 33 -11.796 2.550 2.496 1.00 0.00 H new ATOM 0 HD2 ARG A 33 -9.840 3.975 2.119 1.00 0.00 H new ATOM 0 HD3 ARG A 33 -10.499 4.543 0.598 1.00 0.00 H new ATOM 0 HE ARG A 33 -11.263 5.420 3.293 1.00 0.00 H new ATOM 0 HH11 ARG A 33 -12.174 5.223 -0.111 1.00 0.00 H new ATOM 0 HH12 ARG A 33 -13.297 6.583 -0.009 1.00 0.00 H new ATOM 0 HH21 ARG A 33 -12.707 7.165 3.418 1.00 0.00 H new ATOM 0 HH22 ARG A 33 -13.598 7.678 1.981 1.00 0.00 H new ATOM 436 N LEU A 34 -9.378 1.634 -2.225 1.00 0.00 N ATOM 437 CA LEU A 34 -8.442 0.867 -3.040 1.00 0.00 C ATOM 438 C LEU A 34 -7.352 0.243 -2.174 1.00 0.00 C ATOM 439 O LEU A 34 -7.030 0.754 -1.101 1.00 0.00 O ATOM 440 CB LEU A 34 -7.811 1.764 -4.107 1.00 0.00 C ATOM 441 CG LEU A 34 -8.547 1.834 -5.445 1.00 0.00 C ATOM 442 CD1 LEU A 34 -9.634 2.897 -5.402 1.00 0.00 C ATOM 443 CD2 LEU A 34 -7.569 2.114 -6.577 1.00 0.00 C ATOM 0 H LEU A 34 -9.138 2.620 -2.122 1.00 0.00 H new ATOM 0 HA LEU A 34 -8.995 0.065 -3.529 1.00 0.00 H new ATOM 0 HB2 LEU A 34 -7.733 2.774 -3.705 1.00 0.00 H new ATOM 0 HB3 LEU A 34 -6.795 1.415 -4.292 1.00 0.00 H new ATOM 0 HG LEU A 34 -9.019 0.869 -5.629 1.00 0.00 H new ATOM 0 HD11 LEU A 34 -10.147 2.932 -6.363 1.00 0.00 H new ATOM 0 HD12 LEU A 34 -10.350 2.653 -4.617 1.00 0.00 H new ATOM 0 HD13 LEU A 34 -9.185 3.868 -5.195 1.00 0.00 H new ATOM 0 HD21 LEU A 34 -8.110 2.160 -7.522 1.00 0.00 H new ATOM 0 HD22 LEU A 34 -7.068 3.066 -6.398 1.00 0.00 H new ATOM 0 HD23 LEU A 34 -6.827 1.317 -6.622 1.00 0.00 H new ATOM 455 N ILE A 35 -6.786 -0.862 -2.649 1.00 0.00 N ATOM 456 CA ILE A 35 -5.730 -1.553 -1.920 1.00 0.00 C ATOM 457 C ILE A 35 -4.352 -1.132 -2.418 1.00 0.00 C ATOM 458 O ILE A 35 -3.992 -1.384 -3.568 1.00 0.00 O ATOM 459 CB ILE A 35 -5.865 -3.081 -2.048 1.00 0.00 C ATOM 460 CG1 ILE A 35 -7.246 -3.535 -1.570 1.00 0.00 C ATOM 461 CG2 ILE A 35 -4.769 -3.778 -1.256 1.00 0.00 C ATOM 462 CD1 ILE A 35 -7.541 -3.161 -0.134 1.00 0.00 C ATOM 0 H ILE A 35 -7.041 -1.297 -3.535 1.00 0.00 H new ATOM 0 HA ILE A 35 -5.836 -1.274 -0.872 1.00 0.00 H new ATOM 0 HB ILE A 35 -5.757 -3.354 -3.098 1.00 0.00 H new ATOM 0 HG12 ILE A 35 -8.007 -3.096 -2.215 1.00 0.00 H new ATOM 0 HG13 ILE A 35 -7.322 -4.617 -1.678 1.00 0.00 H new ATOM 0 HG21 ILE A 35 -4.878 -4.858 -1.356 1.00 0.00 H new ATOM 0 HG22 ILE A 35 -3.795 -3.475 -1.639 1.00 0.00 H new ATOM 0 HG23 ILE A 35 -4.848 -3.502 -0.205 1.00 0.00 H new ATOM 0 HD11 ILE A 35 -8.536 -3.514 0.137 1.00 0.00 H new ATOM 0 HD12 ILE A 35 -6.802 -3.622 0.521 1.00 0.00 H new ATOM 0 HD13 ILE A 35 -7.498 -2.077 -0.024 1.00 0.00 H new ATOM 474 N VAL A 36 -3.583 -0.489 -1.545 1.00 0.00 N ATOM 475 CA VAL A 36 -2.243 -0.035 -1.894 1.00 0.00 C ATOM 476 C VAL A 36 -1.179 -0.860 -1.178 1.00 0.00 C ATOM 477 O VAL A 36 -1.493 -1.695 -0.330 1.00 0.00 O ATOM 478 CB VAL A 36 -2.045 1.452 -1.546 1.00 0.00 C ATOM 479 CG1 VAL A 36 -2.935 2.327 -2.414 1.00 0.00 C ATOM 480 CG2 VAL A 36 -2.322 1.694 -0.070 1.00 0.00 C ATOM 0 H VAL A 36 -3.866 -0.271 -0.590 1.00 0.00 H new ATOM 0 HA VAL A 36 -2.136 -0.165 -2.971 1.00 0.00 H new ATOM 0 HB VAL A 36 -1.008 1.719 -1.747 1.00 0.00 H new ATOM 0 HG11 VAL A 36 -2.781 3.374 -2.153 1.00 0.00 H new ATOM 0 HG12 VAL A 36 -2.684 2.173 -3.464 1.00 0.00 H new ATOM 0 HG13 VAL A 36 -3.979 2.062 -2.248 1.00 0.00 H new ATOM 0 HG21 VAL A 36 -2.177 2.750 0.159 1.00 0.00 H new ATOM 0 HG22 VAL A 36 -3.349 1.410 0.159 1.00 0.00 H new ATOM 0 HG23 VAL A 36 -1.638 1.095 0.531 1.00 0.00 H new ATOM 490 N SER A 37 0.081 -0.620 -1.525 1.00 0.00 N ATOM 491 CA SER A 37 1.193 -1.343 -0.918 1.00 0.00 C ATOM 492 C SER A 37 2.430 -0.456 -0.823 1.00 0.00 C ATOM 493 O SER A 37 2.558 0.534 -1.545 1.00 0.00 O ATOM 494 CB SER A 37 1.514 -2.600 -1.728 1.00 0.00 C ATOM 495 OG SER A 37 1.752 -2.284 -3.088 1.00 0.00 O ATOM 0 H SER A 37 0.358 0.070 -2.224 1.00 0.00 H new ATOM 0 HA SER A 37 0.898 -1.634 0.090 1.00 0.00 H new ATOM 0 HB2 SER A 37 2.390 -3.093 -1.307 1.00 0.00 H new ATOM 0 HB3 SER A 37 0.686 -3.305 -1.655 1.00 0.00 H new ATOM 0 HG SER A 37 1.957 -3.104 -3.584 1.00 0.00 H new ATOM 501 N THR A 38 3.342 -0.817 0.075 1.00 0.00 N ATOM 502 CA THR A 38 4.570 -0.055 0.267 1.00 0.00 C ATOM 503 C THR A 38 5.792 -0.872 -0.134 1.00 0.00 C ATOM 504 O THR A 38 5.733 -2.099 -0.207 1.00 0.00 O ATOM 505 CB THR A 38 4.726 0.398 1.731 1.00 0.00 C ATOM 506 OG1 THR A 38 4.561 -0.719 2.610 1.00 0.00 O ATOM 507 CG2 THR A 38 3.709 1.476 2.075 1.00 0.00 C ATOM 0 H THR A 38 3.253 -1.633 0.681 1.00 0.00 H new ATOM 0 HA THR A 38 4.500 0.825 -0.372 1.00 0.00 H new ATOM 0 HB THR A 38 5.727 0.812 1.855 1.00 0.00 H new ATOM 0 HG1 THR A 38 5.187 -0.640 3.360 1.00 0.00 H new ATOM 0 HG21 THR A 38 3.838 1.780 3.114 1.00 0.00 H new ATOM 0 HG22 THR A 38 3.857 2.337 1.424 1.00 0.00 H new ATOM 0 HG23 THR A 38 2.702 1.084 1.935 1.00 0.00 H new ATOM 515 N GLU A 39 6.900 -0.184 -0.391 1.00 0.00 N ATOM 516 CA GLU A 39 8.137 -0.848 -0.784 1.00 0.00 C ATOM 517 C GLU A 39 8.769 -1.569 0.404 1.00 0.00 C ATOM 518 O GLU A 39 9.388 -2.622 0.248 1.00 0.00 O ATOM 519 CB GLU A 39 9.125 0.166 -1.363 1.00 0.00 C ATOM 520 CG GLU A 39 9.417 1.331 -0.433 1.00 0.00 C ATOM 521 CD GLU A 39 10.453 2.284 -0.998 1.00 0.00 C ATOM 522 OE1 GLU A 39 11.401 1.807 -1.656 1.00 0.00 O ATOM 523 OE2 GLU A 39 10.315 3.507 -0.783 1.00 0.00 O ATOM 0 H GLU A 39 6.966 0.832 -0.334 1.00 0.00 H new ATOM 0 HA GLU A 39 7.895 -1.586 -1.549 1.00 0.00 H new ATOM 0 HB2 GLU A 39 10.060 -0.343 -1.598 1.00 0.00 H new ATOM 0 HB3 GLU A 39 8.728 0.552 -2.302 1.00 0.00 H new ATOM 0 HG2 GLU A 39 8.494 1.877 -0.240 1.00 0.00 H new ATOM 0 HG3 GLU A 39 9.767 0.947 0.525 1.00 0.00 H new ATOM 530 N CYS A 40 8.610 -0.992 1.591 1.00 0.00 N ATOM 531 CA CYS A 40 9.165 -1.577 2.806 1.00 0.00 C ATOM 532 C CYS A 40 8.778 -3.048 2.927 1.00 0.00 C ATOM 533 O CYS A 40 9.529 -3.855 3.473 1.00 0.00 O ATOM 534 CB CYS A 40 8.678 -0.807 4.035 1.00 0.00 C ATOM 535 SG CYS A 40 6.873 -0.851 4.273 1.00 0.00 S ATOM 0 H CYS A 40 8.101 -0.120 1.737 1.00 0.00 H new ATOM 0 HA CYS A 40 10.251 -1.509 2.750 1.00 0.00 H new ATOM 0 HB2 CYS A 40 9.161 -1.217 4.922 1.00 0.00 H new ATOM 0 HB3 CYS A 40 8.997 0.232 3.950 1.00 0.00 H new ATOM 540 N GLY A 41 7.599 -3.389 2.414 1.00 0.00 N ATOM 541 CA GLY A 41 7.133 -4.762 2.475 1.00 0.00 C ATOM 542 C GLY A 41 5.870 -4.909 3.301 1.00 0.00 C ATOM 543 O GLY A 41 5.676 -5.920 3.976 1.00 0.00 O ATOM 0 H GLY A 41 6.959 -2.739 1.958 1.00 0.00 H new ATOM 0 HA2 GLY A 41 6.947 -5.125 1.464 1.00 0.00 H new ATOM 0 HA3 GLY A 41 7.916 -5.390 2.900 1.00 0.00 H new ATOM 547 N HIS A 42 5.010 -3.898 3.248 1.00 0.00 N ATOM 548 CA HIS A 42 3.759 -3.918 3.998 1.00 0.00 C ATOM 549 C HIS A 42 2.580 -3.560 3.099 1.00 0.00 C ATOM 550 O HIS A 42 2.762 -3.056 1.991 1.00 0.00 O ATOM 551 CB HIS A 42 3.830 -2.947 5.177 1.00 0.00 C ATOM 552 CG HIS A 42 4.655 -3.451 6.320 1.00 0.00 C ATOM 553 ND1 HIS A 42 5.547 -2.659 7.012 1.00 0.00 N ATOM 554 CD2 HIS A 42 4.718 -4.676 6.894 1.00 0.00 C ATOM 555 CE1 HIS A 42 6.125 -3.375 7.960 1.00 0.00 C ATOM 556 NE2 HIS A 42 5.639 -4.602 7.910 1.00 0.00 N ATOM 0 H HIS A 42 5.156 -3.054 2.694 1.00 0.00 H new ATOM 0 HA HIS A 42 3.609 -4.928 4.378 1.00 0.00 H new ATOM 0 HB2 HIS A 42 4.243 -1.999 4.832 1.00 0.00 H new ATOM 0 HB3 HIS A 42 2.819 -2.744 5.531 1.00 0.00 H new ATOM 0 HD2 HIS A 42 4.150 -5.548 6.606 1.00 0.00 H new ATOM 0 HE1 HIS A 42 6.868 -3.018 8.657 1.00 0.00 H new ATOM 0 HE2 HIS A 42 5.905 -5.370 8.526 1.00 0.00 H new ATOM 564 N VAL A 43 1.370 -3.825 3.583 1.00 0.00 N ATOM 565 CA VAL A 43 0.161 -3.530 2.823 1.00 0.00 C ATOM 566 C VAL A 43 -0.721 -2.529 3.560 1.00 0.00 C ATOM 567 O VAL A 43 -0.802 -2.544 4.788 1.00 0.00 O ATOM 568 CB VAL A 43 -0.652 -4.808 2.545 1.00 0.00 C ATOM 569 CG1 VAL A 43 -1.903 -4.481 1.743 1.00 0.00 C ATOM 570 CG2 VAL A 43 0.202 -5.837 1.820 1.00 0.00 C ATOM 0 H VAL A 43 1.201 -4.243 4.498 1.00 0.00 H new ATOM 0 HA VAL A 43 0.480 -3.098 1.875 1.00 0.00 H new ATOM 0 HB VAL A 43 -0.962 -5.235 3.499 1.00 0.00 H new ATOM 0 HG11 VAL A 43 -2.465 -5.396 1.556 1.00 0.00 H new ATOM 0 HG12 VAL A 43 -2.523 -3.783 2.305 1.00 0.00 H new ATOM 0 HG13 VAL A 43 -1.618 -4.030 0.793 1.00 0.00 H new ATOM 0 HG21 VAL A 43 -0.389 -6.733 1.632 1.00 0.00 H new ATOM 0 HG22 VAL A 43 0.544 -5.423 0.872 1.00 0.00 H new ATOM 0 HG23 VAL A 43 1.064 -6.094 2.436 1.00 0.00 H new ATOM 580 N PHE A 44 -1.381 -1.660 2.801 1.00 0.00 N ATOM 581 CA PHE A 44 -2.258 -0.650 3.383 1.00 0.00 C ATOM 582 C PHE A 44 -3.358 -0.255 2.401 1.00 0.00 C ATOM 583 O PHE A 44 -3.312 -0.611 1.223 1.00 0.00 O ATOM 584 CB PHE A 44 -1.451 0.586 3.786 1.00 0.00 C ATOM 585 CG PHE A 44 -0.351 0.291 4.765 1.00 0.00 C ATOM 586 CD1 PHE A 44 -0.615 0.222 6.123 1.00 0.00 C ATOM 587 CD2 PHE A 44 0.947 0.081 4.327 1.00 0.00 C ATOM 588 CE1 PHE A 44 0.395 -0.049 7.027 1.00 0.00 C ATOM 589 CE2 PHE A 44 1.961 -0.190 5.226 1.00 0.00 C ATOM 590 CZ PHE A 44 1.685 -0.257 6.578 1.00 0.00 C ATOM 0 H PHE A 44 -1.325 -1.635 1.783 1.00 0.00 H new ATOM 0 HA PHE A 44 -2.723 -1.077 4.271 1.00 0.00 H new ATOM 0 HB2 PHE A 44 -1.020 1.036 2.892 1.00 0.00 H new ATOM 0 HB3 PHE A 44 -2.125 1.324 4.221 1.00 0.00 H new ATOM 0 HD1 PHE A 44 -1.622 0.382 6.480 1.00 0.00 H new ATOM 0 HD2 PHE A 44 1.169 0.130 3.271 1.00 0.00 H new ATOM 0 HE1 PHE A 44 0.176 -0.098 8.083 1.00 0.00 H new ATOM 0 HE2 PHE A 44 2.969 -0.349 4.872 1.00 0.00 H new ATOM 0 HZ PHE A 44 2.475 -0.471 7.282 1.00 0.00 H new ATOM 600 N CYS A 45 -4.346 0.482 2.896 1.00 0.00 N ATOM 601 CA CYS A 45 -5.460 0.925 2.065 1.00 0.00 C ATOM 602 C CYS A 45 -5.159 2.279 1.430 1.00 0.00 C ATOM 603 O CYS A 45 -4.156 2.918 1.749 1.00 0.00 O ATOM 604 CB CYS A 45 -6.741 1.013 2.897 1.00 0.00 C ATOM 605 SG CYS A 45 -7.082 -0.472 3.896 1.00 0.00 S ATOM 0 H CYS A 45 -4.399 0.785 3.868 1.00 0.00 H new ATOM 0 HA CYS A 45 -5.601 0.193 1.270 1.00 0.00 H new ATOM 0 HB2 CYS A 45 -6.673 1.876 3.560 1.00 0.00 H new ATOM 0 HB3 CYS A 45 -7.584 1.190 2.229 1.00 0.00 H new ATOM 610 N SER A 46 -6.035 2.712 0.529 1.00 0.00 N ATOM 611 CA SER A 46 -5.862 3.988 -0.155 1.00 0.00 C ATOM 612 C SER A 46 -5.931 5.148 0.835 1.00 0.00 C ATOM 613 O SER A 46 -5.082 6.039 0.822 1.00 0.00 O ATOM 614 CB SER A 46 -6.930 4.161 -1.236 1.00 0.00 C ATOM 615 OG SER A 46 -8.230 4.175 -0.671 1.00 0.00 O ATOM 0 H SER A 46 -6.872 2.197 0.256 1.00 0.00 H new ATOM 0 HA SER A 46 -4.878 3.990 -0.624 1.00 0.00 H new ATOM 0 HB2 SER A 46 -6.756 5.090 -1.778 1.00 0.00 H new ATOM 0 HB3 SER A 46 -6.854 3.350 -1.960 1.00 0.00 H new ATOM 0 HG SER A 46 -8.880 4.446 -1.353 1.00 0.00 H new ATOM 621 N GLN A 47 -6.949 5.128 1.689 1.00 0.00 N ATOM 622 CA GLN A 47 -7.130 6.178 2.685 1.00 0.00 C ATOM 623 C GLN A 47 -6.188 5.975 3.867 1.00 0.00 C ATOM 624 O GLN A 47 -5.378 6.846 4.185 1.00 0.00 O ATOM 625 CB GLN A 47 -8.580 6.203 3.172 1.00 0.00 C ATOM 626 CG GLN A 47 -8.927 7.440 3.985 1.00 0.00 C ATOM 627 CD GLN A 47 -8.468 8.723 3.321 1.00 0.00 C ATOM 628 OE1 GLN A 47 -9.108 9.218 2.392 1.00 0.00 O ATOM 629 NE2 GLN A 47 -7.355 9.270 3.795 1.00 0.00 N ATOM 0 H GLN A 47 -7.660 4.397 1.712 1.00 0.00 H new ATOM 0 HA GLN A 47 -6.895 7.133 2.216 1.00 0.00 H new ATOM 0 HB2 GLN A 47 -9.245 6.146 2.310 1.00 0.00 H new ATOM 0 HB3 GLN A 47 -8.767 5.316 3.778 1.00 0.00 H new ATOM 0 HG2 GLN A 47 -10.006 7.480 4.136 1.00 0.00 H new ATOM 0 HG3 GLN A 47 -8.469 7.362 4.971 1.00 0.00 H new ATOM 0 HE21 GLN A 47 -6.857 8.826 4.566 1.00 0.00 H new ATOM 0 HE22 GLN A 47 -6.998 10.135 3.388 1.00 0.00 H new ATOM 638 N CYS A 48 -6.300 4.821 4.516 1.00 0.00 N ATOM 639 CA CYS A 48 -5.460 4.503 5.664 1.00 0.00 C ATOM 640 C CYS A 48 -4.031 4.994 5.444 1.00 0.00 C ATOM 641 O CYS A 48 -3.594 5.964 6.065 1.00 0.00 O ATOM 642 CB CYS A 48 -5.459 2.995 5.920 1.00 0.00 C ATOM 643 SG CYS A 48 -7.100 2.306 6.306 1.00 0.00 S ATOM 0 H CYS A 48 -6.965 4.090 4.266 1.00 0.00 H new ATOM 0 HA CYS A 48 -5.871 5.012 6.536 1.00 0.00 H new ATOM 0 HB2 CYS A 48 -5.062 2.488 5.041 1.00 0.00 H new ATOM 0 HB3 CYS A 48 -4.782 2.778 6.746 1.00 0.00 H new ATOM 648 N LEU A 49 -3.309 4.317 4.558 1.00 0.00 N ATOM 649 CA LEU A 49 -1.930 4.683 4.255 1.00 0.00 C ATOM 650 C LEU A 49 -1.789 6.194 4.099 1.00 0.00 C ATOM 651 O LEU A 49 -1.048 6.838 4.842 1.00 0.00 O ATOM 652 CB LEU A 49 -1.464 3.982 2.978 1.00 0.00 C ATOM 653 CG LEU A 49 0.041 4.009 2.709 1.00 0.00 C ATOM 654 CD1 LEU A 49 0.812 3.542 3.934 1.00 0.00 C ATOM 655 CD2 LEU A 49 0.383 3.148 1.501 1.00 0.00 C ATOM 0 H LEU A 49 -3.656 3.512 4.037 1.00 0.00 H new ATOM 0 HA LEU A 49 -1.304 4.362 5.088 1.00 0.00 H new ATOM 0 HB2 LEU A 49 -1.787 2.942 3.020 1.00 0.00 H new ATOM 0 HB3 LEU A 49 -1.973 4.440 2.130 1.00 0.00 H new ATOM 0 HG LEU A 49 0.333 5.037 2.492 1.00 0.00 H new ATOM 0 HD11 LEU A 49 1.881 3.568 3.723 1.00 0.00 H new ATOM 0 HD12 LEU A 49 0.592 4.200 4.775 1.00 0.00 H new ATOM 0 HD13 LEU A 49 0.516 2.523 4.183 1.00 0.00 H new ATOM 0 HD21 LEU A 49 1.458 3.179 1.325 1.00 0.00 H new ATOM 0 HD22 LEU A 49 0.076 2.119 1.689 1.00 0.00 H new ATOM 0 HD23 LEU A 49 -0.140 3.528 0.623 1.00 0.00 H new ATOM 667 N ARG A 50 -2.507 6.753 3.131 1.00 0.00 N ATOM 668 CA ARG A 50 -2.463 8.188 2.878 1.00 0.00 C ATOM 669 C ARG A 50 -2.577 8.974 4.182 1.00 0.00 C ATOM 670 O ARG A 50 -1.994 10.048 4.324 1.00 0.00 O ATOM 671 CB ARG A 50 -3.589 8.595 1.925 1.00 0.00 C ATOM 672 CG ARG A 50 -3.600 10.078 1.593 1.00 0.00 C ATOM 673 CD ARG A 50 -4.439 10.366 0.358 1.00 0.00 C ATOM 674 NE ARG A 50 -4.994 11.717 0.377 1.00 0.00 N ATOM 675 CZ ARG A 50 -6.190 12.014 0.872 1.00 0.00 C ATOM 676 NH1 ARG A 50 -6.953 11.060 1.388 1.00 0.00 N ATOM 677 NH2 ARG A 50 -6.625 13.267 0.853 1.00 0.00 N ATOM 0 H ARG A 50 -3.126 6.234 2.509 1.00 0.00 H new ATOM 0 HA ARG A 50 -1.504 8.420 2.416 1.00 0.00 H new ATOM 0 HB2 ARG A 50 -3.495 8.025 1.001 1.00 0.00 H new ATOM 0 HB3 ARG A 50 -4.546 8.324 2.370 1.00 0.00 H new ATOM 0 HG2 ARG A 50 -3.994 10.639 2.441 1.00 0.00 H new ATOM 0 HG3 ARG A 50 -2.579 10.423 1.429 1.00 0.00 H new ATOM 0 HD2 ARG A 50 -3.826 10.238 -0.534 1.00 0.00 H new ATOM 0 HD3 ARG A 50 -5.251 9.641 0.294 1.00 0.00 H new ATOM 0 HE ARG A 50 -4.432 12.474 -0.011 1.00 0.00 H new ATOM 0 HH11 ARG A 50 -6.622 10.095 1.405 1.00 0.00 H new ATOM 0 HH12 ARG A 50 -7.871 11.291 1.768 1.00 0.00 H new ATOM 0 HH21 ARG A 50 -6.041 14.004 0.458 1.00 0.00 H new ATOM 0 HH22 ARG A 50 -7.544 13.494 1.234 1.00 0.00 H new ATOM 691 N ASP A 51 -3.333 8.430 5.129 1.00 0.00 N ATOM 692 CA ASP A 51 -3.523 9.079 6.422 1.00 0.00 C ATOM 693 C ASP A 51 -2.226 9.083 7.224 1.00 0.00 C ATOM 694 O ASP A 51 -1.853 10.096 7.815 1.00 0.00 O ATOM 695 CB ASP A 51 -4.625 8.372 7.213 1.00 0.00 C ATOM 696 CG ASP A 51 -5.244 9.267 8.268 1.00 0.00 C ATOM 697 OD1 ASP A 51 -4.491 9.805 9.107 1.00 0.00 O ATOM 698 OD2 ASP A 51 -6.482 9.431 8.255 1.00 0.00 O ATOM 0 H ASP A 51 -3.824 7.542 5.026 1.00 0.00 H new ATOM 0 HA ASP A 51 -3.820 10.112 6.243 1.00 0.00 H new ATOM 0 HB2 ASP A 51 -5.401 8.034 6.527 1.00 0.00 H new ATOM 0 HB3 ASP A 51 -4.213 7.483 7.691 1.00 0.00 H new ATOM 703 N SER A 52 -1.543 7.942 7.242 1.00 0.00 N ATOM 704 CA SER A 52 -0.290 7.813 7.976 1.00 0.00 C ATOM 705 C SER A 52 0.790 8.702 7.367 1.00 0.00 C ATOM 706 O SER A 52 1.746 9.088 8.042 1.00 0.00 O ATOM 707 CB SER A 52 0.175 6.356 7.980 1.00 0.00 C ATOM 708 OG SER A 52 -0.753 5.526 8.658 1.00 0.00 O ATOM 0 H SER A 52 -1.837 7.094 6.757 1.00 0.00 H new ATOM 0 HA SER A 52 -0.464 8.134 9.003 1.00 0.00 H new ATOM 0 HB2 SER A 52 0.298 6.007 6.955 1.00 0.00 H new ATOM 0 HB3 SER A 52 1.151 6.284 8.460 1.00 0.00 H new ATOM 0 HG SER A 52 -0.969 4.752 8.098 1.00 0.00 H new ATOM 714 N LEU A 53 0.632 9.022 6.088 1.00 0.00 N ATOM 715 CA LEU A 53 1.593 9.866 5.386 1.00 0.00 C ATOM 716 C LEU A 53 1.374 11.337 5.722 1.00 0.00 C ATOM 717 O LEU A 53 2.320 12.064 6.027 1.00 0.00 O ATOM 718 CB LEU A 53 1.480 9.654 3.875 1.00 0.00 C ATOM 719 CG LEU A 53 2.146 8.393 3.322 1.00 0.00 C ATOM 720 CD1 LEU A 53 3.585 8.296 3.802 1.00 0.00 C ATOM 721 CD2 LEU A 53 1.361 7.154 3.727 1.00 0.00 C ATOM 0 H LEU A 53 -0.152 8.710 5.515 1.00 0.00 H new ATOM 0 HA LEU A 53 2.594 9.583 5.713 1.00 0.00 H new ATOM 0 HB2 LEU A 53 0.423 9.628 3.610 1.00 0.00 H new ATOM 0 HB3 LEU A 53 1.913 10.519 3.374 1.00 0.00 H new ATOM 0 HG LEU A 53 2.151 8.455 2.234 1.00 0.00 H new ATOM 0 HD11 LEU A 53 4.043 7.393 3.399 1.00 0.00 H new ATOM 0 HD12 LEU A 53 4.142 9.169 3.461 1.00 0.00 H new ATOM 0 HD13 LEU A 53 3.603 8.257 4.891 1.00 0.00 H new ATOM 0 HD21 LEU A 53 1.849 6.266 3.325 1.00 0.00 H new ATOM 0 HD22 LEU A 53 1.323 7.086 4.814 1.00 0.00 H new ATOM 0 HD23 LEU A 53 0.347 7.221 3.332 1.00 0.00 H new ATOM 733 N LYS A 54 0.119 11.771 5.667 1.00 0.00 N ATOM 734 CA LYS A 54 -0.226 13.155 5.969 1.00 0.00 C ATOM 735 C LYS A 54 -0.313 13.378 7.476 1.00 0.00 C ATOM 736 O LYS A 54 -0.408 14.513 7.940 1.00 0.00 O ATOM 737 CB LYS A 54 -1.558 13.525 5.311 1.00 0.00 C ATOM 738 CG LYS A 54 -2.762 12.866 5.962 1.00 0.00 C ATOM 739 CD LYS A 54 -4.009 13.722 5.823 1.00 0.00 C ATOM 740 CE LYS A 54 -5.106 13.267 6.773 1.00 0.00 C ATOM 741 NZ LYS A 54 -6.404 13.939 6.484 1.00 0.00 N ATOM 0 H LYS A 54 -0.676 11.184 5.416 1.00 0.00 H new ATOM 0 HA LYS A 54 0.561 13.795 5.569 1.00 0.00 H new ATOM 0 HB2 LYS A 54 -1.683 14.607 5.347 1.00 0.00 H new ATOM 0 HB3 LYS A 54 -1.525 13.243 4.259 1.00 0.00 H new ATOM 0 HG2 LYS A 54 -2.936 11.892 5.505 1.00 0.00 H new ATOM 0 HG3 LYS A 54 -2.556 12.691 7.018 1.00 0.00 H new ATOM 0 HD2 LYS A 54 -3.761 14.764 6.025 1.00 0.00 H new ATOM 0 HD3 LYS A 54 -4.372 13.674 4.796 1.00 0.00 H new ATOM 0 HE2 LYS A 54 -5.230 12.187 6.693 1.00 0.00 H new ATOM 0 HE3 LYS A 54 -4.808 13.479 7.800 1.00 0.00 H new ATOM 0 HZ1 LYS A 54 -7.126 13.602 7.153 1.00 0.00 H new ATOM 0 HZ2 LYS A 54 -6.292 14.968 6.585 1.00 0.00 H new ATOM 0 HZ3 LYS A 54 -6.701 13.716 5.513 1.00 0.00 H new ATOM 755 N ASN A 55 -0.276 12.287 8.234 1.00 0.00 N ATOM 756 CA ASN A 55 -0.350 12.364 9.688 1.00 0.00 C ATOM 757 C ASN A 55 0.964 11.917 10.323 1.00 0.00 C ATOM 758 O ASN A 55 1.629 12.693 11.009 1.00 0.00 O ATOM 759 CB ASN A 55 -1.500 11.500 10.208 1.00 0.00 C ATOM 760 CG ASN A 55 -1.644 11.575 11.716 1.00 0.00 C ATOM 761 OD1 ASN A 55 -1.100 12.473 12.358 1.00 0.00 O ATOM 762 ND2 ASN A 55 -2.379 10.628 12.288 1.00 0.00 N ATOM 0 H ASN A 55 -0.195 11.339 7.865 1.00 0.00 H new ATOM 0 HA ASN A 55 -0.532 13.403 9.963 1.00 0.00 H new ATOM 0 HB2 ASN A 55 -2.431 11.820 9.741 1.00 0.00 H new ATOM 0 HB3 ASN A 55 -1.335 10.464 9.913 1.00 0.00 H new ATOM 0 HD21 ASN A 55 -2.511 10.626 13.299 1.00 0.00 H new ATOM 0 HD22 ASN A 55 -2.811 9.903 11.716 1.00 0.00 H new ATOM 769 N ALA A 56 1.331 10.662 10.090 1.00 0.00 N ATOM 770 CA ALA A 56 2.566 10.112 10.636 1.00 0.00 C ATOM 771 C ALA A 56 3.767 10.510 9.786 1.00 0.00 C ATOM 772 O ALA A 56 3.624 11.200 8.777 1.00 0.00 O ATOM 773 CB ALA A 56 2.469 8.598 10.741 1.00 0.00 C ATOM 0 H ALA A 56 0.790 10.006 9.526 1.00 0.00 H new ATOM 0 HA ALA A 56 2.708 10.525 11.635 1.00 0.00 H new ATOM 0 HB1 ALA A 56 3.398 8.201 11.150 1.00 0.00 H new ATOM 0 HB2 ALA A 56 1.641 8.331 11.397 1.00 0.00 H new ATOM 0 HB3 ALA A 56 2.299 8.175 9.751 1.00 0.00 H new ATOM 779 N ASN A 57 4.951 10.070 10.200 1.00 0.00 N ATOM 780 CA ASN A 57 6.178 10.382 9.476 1.00 0.00 C ATOM 781 C ASN A 57 6.604 9.209 8.598 1.00 0.00 C ATOM 782 O ASN A 57 6.877 9.375 7.409 1.00 0.00 O ATOM 783 CB ASN A 57 7.299 10.733 10.456 1.00 0.00 C ATOM 784 CG ASN A 57 8.316 11.684 9.856 1.00 0.00 C ATOM 785 OD1 ASN A 57 8.005 12.444 8.938 1.00 0.00 O ATOM 786 ND2 ASN A 57 9.538 11.646 10.373 1.00 0.00 N ATOM 0 H ASN A 57 5.087 9.497 11.033 1.00 0.00 H new ATOM 0 HA ASN A 57 5.983 11.242 8.835 1.00 0.00 H new ATOM 0 HB2 ASN A 57 6.868 11.183 11.350 1.00 0.00 H new ATOM 0 HB3 ASN A 57 7.802 9.819 10.770 1.00 0.00 H new ATOM 0 HD21 ASN A 57 10.265 12.263 10.010 1.00 0.00 H new ATOM 0 HD22 ASN A 57 9.750 11.000 11.133 1.00 0.00 H new ATOM 793 N THR A 58 6.659 8.021 9.192 1.00 0.00 N ATOM 794 CA THR A 58 7.052 6.820 8.466 1.00 0.00 C ATOM 795 C THR A 58 6.028 5.706 8.650 1.00 0.00 C ATOM 796 O THR A 58 5.121 5.813 9.476 1.00 0.00 O ATOM 797 CB THR A 58 8.433 6.313 8.924 1.00 0.00 C ATOM 798 OG1 THR A 58 8.492 6.278 10.354 1.00 0.00 O ATOM 799 CG2 THR A 58 9.542 7.205 8.387 1.00 0.00 C ATOM 0 H THR A 58 6.436 7.865 10.175 1.00 0.00 H new ATOM 0 HA THR A 58 7.104 7.091 7.412 1.00 0.00 H new ATOM 0 HB THR A 58 8.575 5.307 8.530 1.00 0.00 H new ATOM 0 HG1 THR A 58 9.414 6.109 10.639 1.00 0.00 H new ATOM 0 HG21 THR A 58 10.508 6.827 8.723 1.00 0.00 H new ATOM 0 HG22 THR A 58 9.512 7.206 7.297 1.00 0.00 H new ATOM 0 HG23 THR A 58 9.402 8.221 8.755 1.00 0.00 H new ATOM 807 N CYS A 59 6.178 4.637 7.876 1.00 0.00 N ATOM 808 CA CYS A 59 5.266 3.502 7.953 1.00 0.00 C ATOM 809 C CYS A 59 4.849 3.236 9.396 1.00 0.00 C ATOM 810 O CYS A 59 5.677 3.167 10.305 1.00 0.00 O ATOM 811 CB CYS A 59 5.923 2.252 7.362 1.00 0.00 C ATOM 812 SG CYS A 59 4.782 0.851 7.132 1.00 0.00 S ATOM 0 H CYS A 59 6.923 4.533 7.187 1.00 0.00 H new ATOM 0 HA CYS A 59 4.375 3.744 7.374 1.00 0.00 H new ATOM 0 HB2 CYS A 59 6.366 2.508 6.399 1.00 0.00 H new ATOM 0 HB3 CYS A 59 6.738 1.940 8.015 1.00 0.00 H new ATOM 817 N PRO A 60 3.534 3.083 9.614 1.00 0.00 N ATOM 818 CA PRO A 60 2.977 2.822 10.944 1.00 0.00 C ATOM 819 C PRO A 60 3.323 1.427 11.454 1.00 0.00 C ATOM 820 O PRO A 60 2.849 1.005 12.509 1.00 0.00 O ATOM 821 CB PRO A 60 1.467 2.953 10.728 1.00 0.00 C ATOM 822 CG PRO A 60 1.263 2.648 9.284 1.00 0.00 C ATOM 823 CD PRO A 60 2.491 3.153 8.577 1.00 0.00 C ATOM 0 HA PRO A 60 3.375 3.505 11.694 1.00 0.00 H new ATOM 0 HB2 PRO A 60 0.915 2.259 11.361 1.00 0.00 H new ATOM 0 HB3 PRO A 60 1.117 3.956 10.974 1.00 0.00 H new ATOM 0 HG2 PRO A 60 1.134 1.577 9.126 1.00 0.00 H new ATOM 0 HG3 PRO A 60 0.366 3.137 8.905 1.00 0.00 H new ATOM 0 HD2 PRO A 60 2.740 2.536 7.714 1.00 0.00 H new ATOM 0 HD3 PRO A 60 2.355 4.171 8.212 1.00 0.00 H new ATOM 831 N THR A 61 4.154 0.715 10.699 1.00 0.00 N ATOM 832 CA THR A 61 4.563 -0.632 11.074 1.00 0.00 C ATOM 833 C THR A 61 6.069 -0.707 11.299 1.00 0.00 C ATOM 834 O THR A 61 6.530 -0.907 12.423 1.00 0.00 O ATOM 835 CB THR A 61 4.165 -1.660 9.999 1.00 0.00 C ATOM 836 OG1 THR A 61 2.856 -1.364 9.499 1.00 0.00 O ATOM 837 CG2 THR A 61 4.189 -3.072 10.565 1.00 0.00 C ATOM 0 H THR A 61 4.557 1.050 9.824 1.00 0.00 H new ATOM 0 HA THR A 61 4.047 -0.871 12.004 1.00 0.00 H new ATOM 0 HB THR A 61 4.887 -1.599 9.185 1.00 0.00 H new ATOM 0 HG1 THR A 61 2.611 -2.021 8.815 1.00 0.00 H new ATOM 0 HG21 THR A 61 3.904 -3.781 9.787 1.00 0.00 H new ATOM 0 HG22 THR A 61 5.193 -3.305 10.919 1.00 0.00 H new ATOM 0 HG23 THR A 61 3.486 -3.143 11.395 1.00 0.00 H new ATOM 845 N CYS A 62 6.832 -0.544 10.223 1.00 0.00 N ATOM 846 CA CYS A 62 8.287 -0.593 10.303 1.00 0.00 C ATOM 847 C CYS A 62 8.859 0.780 10.644 1.00 0.00 C ATOM 848 O CYS A 62 9.994 0.893 11.108 1.00 0.00 O ATOM 849 CB CYS A 62 8.875 -1.088 8.980 1.00 0.00 C ATOM 850 SG CYS A 62 8.220 -0.235 7.509 1.00 0.00 S ATOM 0 H CYS A 62 6.467 -0.377 9.285 1.00 0.00 H new ATOM 0 HA CYS A 62 8.559 -1.289 11.097 1.00 0.00 H new ATOM 0 HB2 CYS A 62 9.958 -0.964 9.007 1.00 0.00 H new ATOM 0 HB3 CYS A 62 8.679 -2.156 8.885 1.00 0.00 H new ATOM 855 N ARG A 63 8.066 1.820 10.410 1.00 0.00 N ATOM 856 CA ARG A 63 8.494 3.186 10.691 1.00 0.00 C ATOM 857 C ARG A 63 9.812 3.498 9.989 1.00 0.00 C ATOM 858 O ARG A 63 10.757 3.987 10.608 1.00 0.00 O ATOM 859 CB ARG A 63 8.644 3.395 12.199 1.00 0.00 C ATOM 860 CG ARG A 63 7.329 3.323 12.958 1.00 0.00 C ATOM 861 CD ARG A 63 6.590 4.651 12.918 1.00 0.00 C ATOM 862 NE ARG A 63 7.295 5.693 13.659 1.00 0.00 N ATOM 863 CZ ARG A 63 7.196 5.855 14.974 1.00 0.00 C ATOM 864 NH1 ARG A 63 6.425 5.047 15.688 1.00 0.00 N ATOM 865 NH2 ARG A 63 7.869 6.827 15.576 1.00 0.00 N ATOM 0 H ARG A 63 7.124 1.744 10.027 1.00 0.00 H new ATOM 0 HA ARG A 63 7.731 3.865 10.311 1.00 0.00 H new ATOM 0 HB2 ARG A 63 9.324 2.641 12.596 1.00 0.00 H new ATOM 0 HB3 ARG A 63 9.105 4.366 12.379 1.00 0.00 H new ATOM 0 HG2 ARG A 63 6.701 2.543 12.527 1.00 0.00 H new ATOM 0 HG3 ARG A 63 7.520 3.043 13.994 1.00 0.00 H new ATOM 0 HD2 ARG A 63 6.465 4.965 11.882 1.00 0.00 H new ATOM 0 HD3 ARG A 63 5.591 4.523 13.335 1.00 0.00 H new ATOM 0 HE ARG A 63 7.896 6.332 13.139 1.00 0.00 H new ATOM 0 HH11 ARG A 63 5.906 4.299 15.228 1.00 0.00 H new ATOM 0 HH12 ARG A 63 6.351 5.173 16.697 1.00 0.00 H new ATOM 0 HH21 ARG A 63 8.463 7.451 15.029 1.00 0.00 H new ATOM 0 HH22 ARG A 63 7.793 6.951 16.586 1.00 0.00 H new ATOM 879 N LYS A 64 9.869 3.211 8.693 1.00 0.00 N ATOM 880 CA LYS A 64 11.070 3.461 7.905 1.00 0.00 C ATOM 881 C LYS A 64 10.799 4.491 6.812 1.00 0.00 C ATOM 882 O LYS A 64 9.650 4.730 6.441 1.00 0.00 O ATOM 883 CB LYS A 64 11.575 2.159 7.280 1.00 0.00 C ATOM 884 CG LYS A 64 12.843 2.329 6.461 1.00 0.00 C ATOM 885 CD LYS A 64 13.324 1.004 5.895 1.00 0.00 C ATOM 886 CE LYS A 64 14.216 1.207 4.680 1.00 0.00 C ATOM 887 NZ LYS A 64 14.771 -0.081 4.178 1.00 0.00 N ATOM 0 H LYS A 64 9.096 2.805 8.166 1.00 0.00 H new ATOM 0 HA LYS A 64 11.836 3.858 8.572 1.00 0.00 H new ATOM 0 HB2 LYS A 64 11.759 1.433 8.072 1.00 0.00 H new ATOM 0 HB3 LYS A 64 10.794 1.745 6.643 1.00 0.00 H new ATOM 0 HG2 LYS A 64 12.659 3.029 5.646 1.00 0.00 H new ATOM 0 HG3 LYS A 64 13.624 2.764 7.084 1.00 0.00 H new ATOM 0 HD2 LYS A 64 13.872 0.457 6.662 1.00 0.00 H new ATOM 0 HD3 LYS A 64 12.465 0.392 5.619 1.00 0.00 H new ATOM 0 HE2 LYS A 64 13.645 1.690 3.887 1.00 0.00 H new ATOM 0 HE3 LYS A 64 15.034 1.879 4.938 1.00 0.00 H new ATOM 0 HZ1 LYS A 64 15.373 0.100 3.350 1.00 0.00 H new ATOM 0 HZ2 LYS A 64 15.337 -0.530 4.926 1.00 0.00 H new ATOM 0 HZ3 LYS A 64 13.991 -0.713 3.907 1.00 0.00 H new ATOM 901 N LYS A 65 11.865 5.096 6.299 1.00 0.00 N ATOM 902 CA LYS A 65 11.744 6.098 5.247 1.00 0.00 C ATOM 903 C LYS A 65 10.876 5.583 4.103 1.00 0.00 C ATOM 904 O LYS A 65 11.241 4.630 3.415 1.00 0.00 O ATOM 905 CB LYS A 65 13.128 6.482 4.718 1.00 0.00 C ATOM 906 CG LYS A 65 13.755 7.655 5.451 1.00 0.00 C ATOM 907 CD LYS A 65 13.026 8.954 5.152 1.00 0.00 C ATOM 908 CE LYS A 65 13.125 9.930 6.315 1.00 0.00 C ATOM 909 NZ LYS A 65 12.431 9.419 7.529 1.00 0.00 N ATOM 0 H LYS A 65 12.823 4.910 6.595 1.00 0.00 H new ATOM 0 HA LYS A 65 11.267 6.981 5.673 1.00 0.00 H new ATOM 0 HB2 LYS A 65 13.790 5.620 4.796 1.00 0.00 H new ATOM 0 HB3 LYS A 65 13.048 6.727 3.659 1.00 0.00 H new ATOM 0 HG2 LYS A 65 13.737 7.466 6.524 1.00 0.00 H new ATOM 0 HG3 LYS A 65 14.801 7.749 5.161 1.00 0.00 H new ATOM 0 HD2 LYS A 65 13.447 9.410 4.256 1.00 0.00 H new ATOM 0 HD3 LYS A 65 11.978 8.744 4.941 1.00 0.00 H new ATOM 0 HE2 LYS A 65 14.174 10.113 6.547 1.00 0.00 H new ATOM 0 HE3 LYS A 65 12.691 10.887 6.024 1.00 0.00 H new ATOM 0 HZ1 LYS A 65 12.117 10.220 8.113 1.00 0.00 H new ATOM 0 HZ2 LYS A 65 11.606 8.854 7.245 1.00 0.00 H new ATOM 0 HZ3 LYS A 65 13.085 8.826 8.079 1.00 0.00 H new ATOM 923 N ILE A 66 9.727 6.221 3.905 1.00 0.00 N ATOM 924 CA ILE A 66 8.809 5.828 2.843 1.00 0.00 C ATOM 925 C ILE A 66 8.340 7.041 2.046 1.00 0.00 C ATOM 926 O ILE A 66 7.979 8.069 2.616 1.00 0.00 O ATOM 927 CB ILE A 66 7.580 5.091 3.405 1.00 0.00 C ATOM 928 CG1 ILE A 66 6.906 5.931 4.492 1.00 0.00 C ATOM 929 CG2 ILE A 66 7.983 3.730 3.955 1.00 0.00 C ATOM 930 CD1 ILE A 66 5.552 5.405 4.911 1.00 0.00 C ATOM 0 H ILE A 66 9.410 7.012 4.466 1.00 0.00 H new ATOM 0 HA ILE A 66 9.357 5.153 2.185 1.00 0.00 H new ATOM 0 HB ILE A 66 6.866 4.938 2.595 1.00 0.00 H new ATOM 0 HG12 ILE A 66 7.557 5.970 5.365 1.00 0.00 H new ATOM 0 HG13 ILE A 66 6.794 6.954 4.132 1.00 0.00 H new ATOM 0 HG21 ILE A 66 7.103 3.222 4.349 1.00 0.00 H new ATOM 0 HG22 ILE A 66 8.422 3.131 3.157 1.00 0.00 H new ATOM 0 HG23 ILE A 66 8.713 3.862 4.753 1.00 0.00 H new ATOM 0 HD11 ILE A 66 5.134 6.050 5.684 1.00 0.00 H new ATOM 0 HD12 ILE A 66 4.884 5.392 4.050 1.00 0.00 H new ATOM 0 HD13 ILE A 66 5.660 4.393 5.302 1.00 0.00 H new ATOM 942 N ASN A 67 8.347 6.911 0.723 1.00 0.00 N ATOM 943 CA ASN A 67 7.921 7.996 -0.154 1.00 0.00 C ATOM 944 C ASN A 67 6.409 7.969 -0.357 1.00 0.00 C ATOM 945 O ASN A 67 5.813 6.904 -0.521 1.00 0.00 O ATOM 946 CB ASN A 67 8.630 7.896 -1.506 1.00 0.00 C ATOM 947 CG ASN A 67 8.553 9.187 -2.296 1.00 0.00 C ATOM 948 OD1 ASN A 67 8.992 10.240 -1.831 1.00 0.00 O ATOM 949 ND2 ASN A 67 7.994 9.113 -3.498 1.00 0.00 N ATOM 0 H ASN A 67 8.643 6.066 0.235 1.00 0.00 H new ATOM 0 HA ASN A 67 8.190 8.940 0.320 1.00 0.00 H new ATOM 0 HB2 ASN A 67 9.676 7.633 -1.346 1.00 0.00 H new ATOM 0 HB3 ASN A 67 8.184 7.090 -2.088 1.00 0.00 H new ATOM 0 HD21 ASN A 67 7.915 9.950 -4.076 1.00 0.00 H new ATOM 0 HD22 ASN A 67 7.644 8.219 -3.843 1.00 0.00 H new ATOM 956 N HIS A 68 5.795 9.148 -0.344 1.00 0.00 N ATOM 957 CA HIS A 68 4.352 9.260 -0.528 1.00 0.00 C ATOM 958 C HIS A 68 3.992 9.257 -2.011 1.00 0.00 C ATOM 959 O HIS A 68 4.095 10.280 -2.688 1.00 0.00 O ATOM 960 CB HIS A 68 3.831 10.537 0.133 1.00 0.00 C ATOM 961 CG HIS A 68 4.597 11.765 -0.250 1.00 0.00 C ATOM 962 ND1 HIS A 68 5.753 12.160 0.390 1.00 0.00 N ATOM 963 CD2 HIS A 68 4.368 12.688 -1.213 1.00 0.00 C ATOM 964 CE1 HIS A 68 6.201 13.273 -0.163 1.00 0.00 C ATOM 965 NE2 HIS A 68 5.379 13.614 -1.139 1.00 0.00 N ATOM 0 H HIS A 68 6.273 10.038 -0.208 1.00 0.00 H new ATOM 0 HA HIS A 68 3.881 8.397 -0.056 1.00 0.00 H new ATOM 0 HB2 HIS A 68 2.783 10.674 -0.135 1.00 0.00 H new ATOM 0 HB3 HIS A 68 3.870 10.418 1.216 1.00 0.00 H new ATOM 0 HD2 HIS A 68 3.543 12.695 -1.910 1.00 0.00 H new ATOM 0 HE1 HIS A 68 7.089 13.812 0.133 1.00 0.00 H new ATOM 0 HE2 HIS A 68 5.479 14.432 -1.740 1.00 0.00 H new ATOM 973 N LYS A 69 3.570 8.100 -2.509 1.00 0.00 N ATOM 974 CA LYS A 69 3.193 7.962 -3.911 1.00 0.00 C ATOM 975 C LYS A 69 1.677 8.007 -4.074 1.00 0.00 C ATOM 976 O LYS A 69 1.196 8.112 -5.202 1.00 0.00 O ATOM 977 CB LYS A 69 3.739 6.650 -4.480 1.00 0.00 C ATOM 978 CG LYS A 69 3.247 5.416 -3.744 1.00 0.00 C ATOM 979 CD LYS A 69 1.798 5.106 -4.082 1.00 0.00 C ATOM 980 CE LYS A 69 1.443 3.666 -3.744 1.00 0.00 C ATOM 981 NZ LYS A 69 0.171 3.242 -4.391 1.00 0.00 N ATOM 0 H LYS A 69 3.480 7.244 -1.962 1.00 0.00 H new ATOM 0 HA LYS A 69 3.625 8.798 -4.462 1.00 0.00 H new ATOM 0 HB2 LYS A 69 3.456 6.573 -5.530 1.00 0.00 H new ATOM 0 HB3 LYS A 69 4.828 6.674 -4.444 1.00 0.00 H new ATOM 0 HG2 LYS A 69 3.873 4.562 -4.004 1.00 0.00 H new ATOM 0 HG3 LYS A 69 3.346 5.568 -2.669 1.00 0.00 H new ATOM 0 HD2 LYS A 69 1.142 5.782 -3.533 1.00 0.00 H new ATOM 0 HD3 LYS A 69 1.624 5.285 -5.143 1.00 0.00 H new ATOM 0 HE2 LYS A 69 2.251 3.008 -4.065 1.00 0.00 H new ATOM 0 HE3 LYS A 69 1.354 3.558 -2.663 1.00 0.00 H new ATOM 0 HZ1 LYS A 69 -0.036 2.255 -4.136 1.00 0.00 H new ATOM 0 HZ2 LYS A 69 -0.605 3.854 -4.066 1.00 0.00 H new ATOM 0 HZ3 LYS A 69 0.264 3.321 -5.424 1.00 0.00 H new TER 995 LYS A 69 HETATM 996 ZN ZN A 201 -7.057 0.121 6.016 1.00 0.00 ZN HETATM 997 ZN ZN A 401 6.339 -0.877 6.591 1.00 0.00 ZN