USER MOD reduce.3.24.130724 H: found=0, std=0, add=483, rem=0, adj=21 USER MOD reduce.3.24.130724 removed 390 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 35 HIS HD1 : A 35 HIS ND1 : A 401 ZNZN :(H bumps) USER MOD Set 1.1: A 20 LYS NZ :NH3+ -155:sc= -0.0171 (180deg=-0.481) USER MOD Set 1.2: A 54 THR OG1 : rot -100:sc= 0.771 USER MOD Single : A 1 GLY N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 2 SER OG : rot 180:sc= 0 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 10 LYS NZ :NH3+ -148:sc= 0 (180deg=-0.134) USER MOD Single : A 11 THR OG1 : rot 180:sc= 0 USER MOD Single : A 15 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 TYR OH : rot 180:sc= 0 USER MOD Single : A 17 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 22 HIS :FLIP no HD1:sc= -3.05! C(o=-3.9!,f=-3.1!) USER MOD Single : A 26 CYS SG : rot 180:sc= 0 USER MOD Single : A 27 SER OG : rot 50:sc= 0.825 USER MOD Single : A 29 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 30 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 31 THR OG1 : rot -141:sc= -0.0792 USER MOD Single : A 40 SER OG : rot 180:sc= 0 USER MOD Single : A 42 MET CE :methyl 159:sc= -4.18! (180deg=-5.8!) USER MOD Single : A 47 SER OG : rot -39:sc= 0.0592 USER MOD Single : A 48 SER OG : rot 180:sc= -0.0689 USER MOD Single : A 49 SER OG : rot 180:sc= 0 USER MOD Single : A 50 SER OG : rot 56:sc= 0.307 USER MOD Single : A 52 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 57 GLN :FLIP amide:sc= -0.457 F(o=-1.6,f=-0.46) USER MOD Single : A 59 SER OG : rot 180:sc= -0.0586 USER MOD Single : A 62 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 64 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -22.973 28.079 -2.196 1.00 0.00 N ATOM 2 CA GLY A 1 -22.632 29.484 -2.305 1.00 0.00 C ATOM 3 C GLY A 1 -23.472 30.206 -3.340 1.00 0.00 C ATOM 4 O GLY A 1 -24.684 30.350 -3.176 1.00 0.00 O ATOM 0 H1 GLY A 1 -22.371 27.631 -1.476 1.00 0.00 H new ATOM 0 H2 GLY A 1 -23.971 27.984 -1.921 1.00 0.00 H new ATOM 0 H3 GLY A 1 -22.821 27.613 -3.113 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -22.765 29.963 -1.335 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -21.578 29.580 -2.566 1.00 0.00 H new ATOM 8 N SER A 2 -22.827 30.663 -4.409 1.00 0.00 N ATOM 9 CA SER A 2 -23.522 31.379 -5.473 1.00 0.00 C ATOM 10 C SER A 2 -24.649 30.530 -6.053 1.00 0.00 C ATOM 11 O SER A 2 -25.807 30.947 -6.075 1.00 0.00 O ATOM 12 CB SER A 2 -22.540 31.769 -6.579 1.00 0.00 C ATOM 13 OG SER A 2 -22.799 33.079 -7.053 1.00 0.00 O ATOM 0 H SER A 2 -21.825 30.550 -4.561 1.00 0.00 H new ATOM 0 HA SER A 2 -23.955 32.284 -5.046 1.00 0.00 H new ATOM 0 HB2 SER A 2 -21.519 31.711 -6.200 1.00 0.00 H new ATOM 0 HB3 SER A 2 -22.615 31.059 -7.403 1.00 0.00 H new ATOM 0 HG SER A 2 -22.157 33.305 -7.758 1.00 0.00 H new ATOM 18 N SER A 3 -24.301 29.336 -6.521 1.00 0.00 N ATOM 19 CA SER A 3 -25.281 28.429 -7.105 1.00 0.00 C ATOM 20 C SER A 3 -25.788 27.433 -6.066 1.00 0.00 C ATOM 21 O SER A 3 -26.986 27.174 -5.971 1.00 0.00 O ATOM 22 CB SER A 3 -24.671 27.678 -8.292 1.00 0.00 C ATOM 23 OG SER A 3 -25.312 28.032 -9.504 1.00 0.00 O ATOM 0 H SER A 3 -23.347 28.974 -6.507 1.00 0.00 H new ATOM 0 HA SER A 3 -26.125 29.024 -7.455 1.00 0.00 H new ATOM 0 HB2 SER A 3 -23.607 27.903 -8.361 1.00 0.00 H new ATOM 0 HB3 SER A 3 -24.759 26.604 -8.131 1.00 0.00 H new ATOM 0 HG SER A 3 -24.903 27.540 -10.246 1.00 0.00 H new ATOM 28 N GLY A 4 -24.863 26.878 -5.288 1.00 0.00 N ATOM 29 CA GLY A 4 -25.234 25.918 -4.265 1.00 0.00 C ATOM 30 C GLY A 4 -25.379 24.513 -4.815 1.00 0.00 C ATOM 31 O GLY A 4 -26.350 24.207 -5.508 1.00 0.00 O ATOM 0 H GLY A 4 -23.864 27.076 -5.348 1.00 0.00 H new ATOM 0 HA2 GLY A 4 -24.480 25.921 -3.478 1.00 0.00 H new ATOM 0 HA3 GLY A 4 -26.174 26.225 -3.807 1.00 0.00 H new ATOM 35 N SER A 5 -24.410 23.655 -4.507 1.00 0.00 N ATOM 36 CA SER A 5 -24.432 22.276 -4.980 1.00 0.00 C ATOM 37 C SER A 5 -25.830 21.679 -4.851 1.00 0.00 C ATOM 38 O SER A 5 -26.388 21.608 -3.756 1.00 0.00 O ATOM 39 CB SER A 5 -23.429 21.429 -4.193 1.00 0.00 C ATOM 40 OG SER A 5 -23.528 20.062 -4.547 1.00 0.00 O ATOM 0 H SER A 5 -23.601 23.891 -3.932 1.00 0.00 H new ATOM 0 HA SER A 5 -24.151 22.275 -6.033 1.00 0.00 H new ATOM 0 HB2 SER A 5 -22.417 21.785 -4.386 1.00 0.00 H new ATOM 0 HB3 SER A 5 -23.610 21.545 -3.124 1.00 0.00 H new ATOM 0 HG SER A 5 -22.876 19.543 -4.032 1.00 0.00 H new ATOM 45 N SER A 6 -26.390 21.252 -5.977 1.00 0.00 N ATOM 46 CA SER A 6 -27.725 20.665 -5.994 1.00 0.00 C ATOM 47 C SER A 6 -27.648 19.141 -5.985 1.00 0.00 C ATOM 48 O SER A 6 -27.064 18.532 -6.880 1.00 0.00 O ATOM 49 CB SER A 6 -28.500 21.139 -7.224 1.00 0.00 C ATOM 50 OG SER A 6 -28.288 22.521 -7.458 1.00 0.00 O ATOM 0 H SER A 6 -25.940 21.301 -6.891 1.00 0.00 H new ATOM 0 HA SER A 6 -28.249 20.992 -5.096 1.00 0.00 H new ATOM 0 HB2 SER A 6 -28.188 20.567 -8.098 1.00 0.00 H new ATOM 0 HB3 SER A 6 -29.564 20.950 -7.083 1.00 0.00 H new ATOM 0 HG SER A 6 -28.793 22.800 -8.250 1.00 0.00 H new ATOM 55 N GLY A 7 -28.241 18.530 -4.963 1.00 0.00 N ATOM 56 CA GLY A 7 -28.229 17.083 -4.855 1.00 0.00 C ATOM 57 C GLY A 7 -29.179 16.573 -3.790 1.00 0.00 C ATOM 58 O GLY A 7 -29.086 16.962 -2.626 1.00 0.00 O ATOM 0 H GLY A 7 -28.729 19.012 -4.208 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -28.499 16.648 -5.817 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -27.218 16.747 -4.626 1.00 0.00 H new ATOM 62 N PHE A 8 -30.098 15.701 -4.189 1.00 0.00 N ATOM 63 CA PHE A 8 -31.073 15.138 -3.261 1.00 0.00 C ATOM 64 C PHE A 8 -30.377 14.505 -2.060 1.00 0.00 C ATOM 65 O PHE A 8 -29.153 14.554 -1.940 1.00 0.00 O ATOM 66 CB PHE A 8 -31.941 14.097 -3.970 1.00 0.00 C ATOM 67 CG PHE A 8 -33.361 14.541 -4.176 1.00 0.00 C ATOM 68 CD1 PHE A 8 -33.714 15.279 -5.295 1.00 0.00 C ATOM 69 CD2 PHE A 8 -34.343 14.219 -3.253 1.00 0.00 C ATOM 70 CE1 PHE A 8 -35.019 15.689 -5.487 1.00 0.00 C ATOM 71 CE2 PHE A 8 -35.651 14.627 -3.440 1.00 0.00 C ATOM 72 CZ PHE A 8 -35.989 15.362 -4.560 1.00 0.00 C ATOM 0 H PHE A 8 -30.189 15.368 -5.149 1.00 0.00 H new ATOM 0 HA PHE A 8 -31.709 15.948 -2.904 1.00 0.00 H new ATOM 0 HB2 PHE A 8 -31.497 13.864 -4.938 1.00 0.00 H new ATOM 0 HB3 PHE A 8 -31.938 13.175 -3.388 1.00 0.00 H new ATOM 0 HD1 PHE A 8 -32.960 15.536 -6.025 1.00 0.00 H new ATOM 0 HD2 PHE A 8 -34.084 13.643 -2.377 1.00 0.00 H new ATOM 0 HE1 PHE A 8 -35.281 16.265 -6.362 1.00 0.00 H new ATOM 0 HE2 PHE A 8 -36.407 14.372 -2.712 1.00 0.00 H new ATOM 0 HZ PHE A 8 -37.010 15.680 -4.710 1.00 0.00 H new ATOM 81 N VAL A 9 -31.168 13.912 -1.171 1.00 0.00 N ATOM 82 CA VAL A 9 -30.629 13.268 0.022 1.00 0.00 C ATOM 83 C VAL A 9 -30.633 11.750 -0.124 1.00 0.00 C ATOM 84 O VAL A 9 -30.641 11.021 0.868 1.00 0.00 O ATOM 85 CB VAL A 9 -31.431 13.655 1.279 1.00 0.00 C ATOM 86 CG1 VAL A 9 -32.857 13.132 1.185 1.00 0.00 C ATOM 87 CG2 VAL A 9 -30.743 13.132 2.530 1.00 0.00 C ATOM 0 H VAL A 9 -32.183 13.864 -1.254 1.00 0.00 H new ATOM 0 HA VAL A 9 -29.602 13.616 0.134 1.00 0.00 H new ATOM 0 HB VAL A 9 -31.473 14.742 1.343 1.00 0.00 H new ATOM 0 HG11 VAL A 9 -33.408 13.415 2.082 1.00 0.00 H new ATOM 0 HG12 VAL A 9 -33.345 13.560 0.309 1.00 0.00 H new ATOM 0 HG13 VAL A 9 -32.841 12.046 1.097 1.00 0.00 H new ATOM 0 HG21 VAL A 9 -31.323 13.414 3.409 1.00 0.00 H new ATOM 0 HG22 VAL A 9 -30.669 12.046 2.477 1.00 0.00 H new ATOM 0 HG23 VAL A 9 -29.743 13.561 2.602 1.00 0.00 H new ATOM 97 N LYS A 10 -30.627 11.281 -1.366 1.00 0.00 N ATOM 98 CA LYS A 10 -30.628 9.849 -1.644 1.00 0.00 C ATOM 99 C LYS A 10 -29.246 9.379 -2.083 1.00 0.00 C ATOM 100 O LYS A 10 -28.845 8.248 -1.806 1.00 0.00 O ATOM 101 CB LYS A 10 -31.659 9.519 -2.726 1.00 0.00 C ATOM 102 CG LYS A 10 -31.957 8.035 -2.851 1.00 0.00 C ATOM 103 CD LYS A 10 -33.329 7.791 -3.455 1.00 0.00 C ATOM 104 CE LYS A 10 -34.429 7.939 -2.415 1.00 0.00 C ATOM 105 NZ LYS A 10 -35.240 9.169 -2.639 1.00 0.00 N ATOM 0 H LYS A 10 -30.621 11.872 -2.198 1.00 0.00 H new ATOM 0 HA LYS A 10 -30.895 9.326 -0.725 1.00 0.00 H new ATOM 0 HB2 LYS A 10 -32.586 10.050 -2.507 1.00 0.00 H new ATOM 0 HB3 LYS A 10 -31.298 9.890 -3.685 1.00 0.00 H new ATOM 0 HG2 LYS A 10 -31.196 7.561 -3.471 1.00 0.00 H new ATOM 0 HG3 LYS A 10 -31.903 7.568 -1.868 1.00 0.00 H new ATOM 0 HD2 LYS A 10 -33.500 8.495 -4.270 1.00 0.00 H new ATOM 0 HD3 LYS A 10 -33.366 6.790 -3.885 1.00 0.00 H new ATOM 0 HE2 LYS A 10 -35.079 7.064 -2.446 1.00 0.00 H new ATOM 0 HE3 LYS A 10 -33.986 7.972 -1.420 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 -35.572 9.537 -1.725 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 -34.656 9.889 -3.111 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 -36.059 8.941 -3.238 1.00 0.00 H new ATOM 115 N THR A 11 -28.519 10.254 -2.771 1.00 0.00 N ATOM 116 CA THR A 11 -27.181 9.929 -3.249 1.00 0.00 C ATOM 117 C THR A 11 -26.209 9.761 -2.087 1.00 0.00 C ATOM 118 O THR A 11 -26.555 10.010 -0.933 1.00 0.00 O ATOM 119 CB THR A 11 -26.645 11.015 -4.200 1.00 0.00 C ATOM 120 OG1 THR A 11 -26.155 10.414 -5.404 1.00 0.00 O ATOM 121 CG2 THR A 11 -25.531 11.813 -3.537 1.00 0.00 C ATOM 0 H THR A 11 -28.835 11.194 -3.010 1.00 0.00 H new ATOM 0 HA THR A 11 -27.259 8.988 -3.793 1.00 0.00 H new ATOM 0 HB THR A 11 -27.464 11.693 -4.440 1.00 0.00 H new ATOM 0 HG1 THR A 11 -25.818 11.112 -6.004 1.00 0.00 H new ATOM 0 HG21 THR A 11 -25.168 12.574 -4.228 1.00 0.00 H new ATOM 0 HG22 THR A 11 -25.914 12.293 -2.636 1.00 0.00 H new ATOM 0 HG23 THR A 11 -24.712 11.144 -3.272 1.00 0.00 H new ATOM 129 N VAL A 12 -24.988 9.337 -2.400 1.00 0.00 N ATOM 130 CA VAL A 12 -23.964 9.137 -1.382 1.00 0.00 C ATOM 131 C VAL A 12 -22.802 10.105 -1.574 1.00 0.00 C ATOM 132 O VAL A 12 -21.757 9.737 -2.112 1.00 0.00 O ATOM 133 CB VAL A 12 -23.425 7.694 -1.403 1.00 0.00 C ATOM 134 CG1 VAL A 12 -23.274 7.202 -2.834 1.00 0.00 C ATOM 135 CG2 VAL A 12 -22.101 7.610 -0.659 1.00 0.00 C ATOM 0 H VAL A 12 -24.685 9.126 -3.351 1.00 0.00 H new ATOM 0 HA VAL A 12 -24.435 9.326 -0.418 1.00 0.00 H new ATOM 0 HB VAL A 12 -24.142 7.048 -0.896 1.00 0.00 H new ATOM 0 HG11 VAL A 12 -22.892 6.181 -2.829 1.00 0.00 H new ATOM 0 HG12 VAL A 12 -24.244 7.224 -3.331 1.00 0.00 H new ATOM 0 HG13 VAL A 12 -22.577 7.847 -3.369 1.00 0.00 H new ATOM 0 HG21 VAL A 12 -21.734 6.584 -0.684 1.00 0.00 H new ATOM 0 HG22 VAL A 12 -21.373 8.267 -1.136 1.00 0.00 H new ATOM 0 HG23 VAL A 12 -22.245 7.919 0.376 1.00 0.00 H new ATOM 145 N GLU A 13 -22.990 11.344 -1.131 1.00 0.00 N ATOM 146 CA GLU A 13 -21.956 12.365 -1.256 1.00 0.00 C ATOM 147 C GLU A 13 -20.994 12.312 -0.072 1.00 0.00 C ATOM 148 O GLU A 13 -21.161 13.035 0.910 1.00 0.00 O ATOM 149 CB GLU A 13 -22.589 13.754 -1.351 1.00 0.00 C ATOM 150 CG GLU A 13 -23.467 13.942 -2.576 1.00 0.00 C ATOM 151 CD GLU A 13 -23.199 15.251 -3.292 1.00 0.00 C ATOM 152 OE1 GLU A 13 -22.018 15.647 -3.380 1.00 0.00 O ATOM 153 OE2 GLU A 13 -24.170 15.880 -3.764 1.00 0.00 O ATOM 0 H GLU A 13 -23.848 11.665 -0.683 1.00 0.00 H new ATOM 0 HA GLU A 13 -21.394 12.167 -2.168 1.00 0.00 H new ATOM 0 HB2 GLU A 13 -23.185 13.934 -0.456 1.00 0.00 H new ATOM 0 HB3 GLU A 13 -21.798 14.504 -1.363 1.00 0.00 H new ATOM 0 HG2 GLU A 13 -23.303 13.115 -3.266 1.00 0.00 H new ATOM 0 HG3 GLU A 13 -24.514 13.904 -2.277 1.00 0.00 H new ATOM 158 N ASP A 14 -19.988 11.450 -0.175 1.00 0.00 N ATOM 159 CA ASP A 14 -18.998 11.302 0.886 1.00 0.00 C ATOM 160 C ASP A 14 -17.977 10.227 0.530 1.00 0.00 C ATOM 161 O ASP A 14 -18.315 9.209 -0.073 1.00 0.00 O ATOM 162 CB ASP A 14 -19.684 10.954 2.208 1.00 0.00 C ATOM 163 CG ASP A 14 -19.833 12.157 3.118 1.00 0.00 C ATOM 164 OD1 ASP A 14 -19.409 13.261 2.716 1.00 0.00 O ATOM 165 OD2 ASP A 14 -20.372 11.995 4.234 1.00 0.00 O ATOM 0 H ASP A 14 -19.837 10.844 -0.981 1.00 0.00 H new ATOM 0 HA ASP A 14 -18.475 12.252 0.996 1.00 0.00 H new ATOM 0 HB2 ASP A 14 -20.668 10.533 2.003 1.00 0.00 H new ATOM 0 HB3 ASP A 14 -19.108 10.183 2.721 1.00 0.00 H new ATOM 169 N LYS A 15 -16.724 10.461 0.905 1.00 0.00 N ATOM 170 CA LYS A 15 -15.651 9.513 0.626 1.00 0.00 C ATOM 171 C LYS A 15 -15.274 8.733 1.882 1.00 0.00 C ATOM 172 O LYS A 15 -15.999 8.751 2.877 1.00 0.00 O ATOM 173 CB LYS A 15 -14.424 10.246 0.081 1.00 0.00 C ATOM 174 CG LYS A 15 -14.757 11.557 -0.612 1.00 0.00 C ATOM 175 CD LYS A 15 -14.744 12.722 0.364 1.00 0.00 C ATOM 176 CE LYS A 15 -13.695 13.755 -0.014 1.00 0.00 C ATOM 177 NZ LYS A 15 -14.197 14.705 -1.044 1.00 0.00 N ATOM 0 H LYS A 15 -16.426 11.300 1.403 1.00 0.00 H new ATOM 0 HA LYS A 15 -16.009 8.808 -0.125 1.00 0.00 H new ATOM 0 HB2 LYS A 15 -13.735 10.443 0.902 1.00 0.00 H new ATOM 0 HB3 LYS A 15 -13.904 9.595 -0.622 1.00 0.00 H new ATOM 0 HG2 LYS A 15 -14.037 11.741 -1.410 1.00 0.00 H new ATOM 0 HG3 LYS A 15 -15.739 11.484 -1.079 1.00 0.00 H new ATOM 0 HD2 LYS A 15 -15.727 13.192 0.384 1.00 0.00 H new ATOM 0 HD3 LYS A 15 -14.546 12.353 1.370 1.00 0.00 H new ATOM 0 HE2 LYS A 15 -13.394 14.309 0.875 1.00 0.00 H new ATOM 0 HE3 LYS A 15 -12.806 13.249 -0.390 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 -13.452 15.393 -1.274 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 -14.460 14.180 -1.902 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 -15.030 15.207 -0.676 1.00 0.00 H new ATOM 187 N TYR A 16 -14.135 8.053 1.829 1.00 0.00 N ATOM 188 CA TYR A 16 -13.661 7.266 2.962 1.00 0.00 C ATOM 189 C TYR A 16 -12.628 8.043 3.771 1.00 0.00 C ATOM 190 O TYR A 16 -12.367 9.216 3.504 1.00 0.00 O ATOM 191 CB TYR A 16 -13.059 5.946 2.477 1.00 0.00 C ATOM 192 CG TYR A 16 -14.055 5.043 1.788 1.00 0.00 C ATOM 193 CD1 TYR A 16 -15.371 5.446 1.594 1.00 0.00 C ATOM 194 CD2 TYR A 16 -13.681 3.785 1.329 1.00 0.00 C ATOM 195 CE1 TYR A 16 -16.285 4.623 0.965 1.00 0.00 C ATOM 196 CE2 TYR A 16 -14.587 2.956 0.697 1.00 0.00 C ATOM 197 CZ TYR A 16 -15.888 3.379 0.518 1.00 0.00 C ATOM 198 OH TYR A 16 -16.796 2.557 -0.110 1.00 0.00 O ATOM 0 H TYR A 16 -13.522 8.030 1.014 1.00 0.00 H new ATOM 0 HA TYR A 16 -14.514 7.053 3.606 1.00 0.00 H new ATOM 0 HB2 TYR A 16 -12.240 6.161 1.790 1.00 0.00 H new ATOM 0 HB3 TYR A 16 -12.631 5.417 3.328 1.00 0.00 H new ATOM 0 HD1 TYR A 16 -15.684 6.420 1.941 1.00 0.00 H new ATOM 0 HD2 TYR A 16 -12.664 3.450 1.469 1.00 0.00 H new ATOM 0 HE1 TYR A 16 -17.304 4.951 0.824 1.00 0.00 H new ATOM 0 HE2 TYR A 16 -14.279 1.983 0.345 1.00 0.00 H new ATOM 0 HH TYR A 16 -16.357 1.718 -0.364 1.00 0.00 H new ATOM 207 N LYS A 17 -12.040 7.380 4.762 1.00 0.00 N ATOM 208 CA LYS A 17 -11.034 8.006 5.611 1.00 0.00 C ATOM 209 C LYS A 17 -10.139 6.953 6.258 1.00 0.00 C ATOM 210 O LYS A 17 -10.610 5.896 6.678 1.00 0.00 O ATOM 211 CB LYS A 17 -11.705 8.855 6.693 1.00 0.00 C ATOM 212 CG LYS A 17 -10.841 9.066 7.924 1.00 0.00 C ATOM 213 CD LYS A 17 -11.349 8.260 9.107 1.00 0.00 C ATOM 214 CE LYS A 17 -12.264 9.088 9.995 1.00 0.00 C ATOM 215 NZ LYS A 17 -13.539 8.378 10.293 1.00 0.00 N ATOM 0 H LYS A 17 -12.244 6.408 4.996 1.00 0.00 H new ATOM 0 HA LYS A 17 -10.416 8.650 4.985 1.00 0.00 H new ATOM 0 HB2 LYS A 17 -11.965 9.826 6.272 1.00 0.00 H new ATOM 0 HB3 LYS A 17 -12.638 8.377 6.992 1.00 0.00 H new ATOM 0 HG2 LYS A 17 -9.813 8.779 7.702 1.00 0.00 H new ATOM 0 HG3 LYS A 17 -10.827 10.125 8.183 1.00 0.00 H new ATOM 0 HD2 LYS A 17 -11.886 7.383 8.747 1.00 0.00 H new ATOM 0 HD3 LYS A 17 -10.503 7.898 9.692 1.00 0.00 H new ATOM 0 HE2 LYS A 17 -11.751 9.321 10.928 1.00 0.00 H new ATOM 0 HE3 LYS A 17 -12.483 10.037 9.506 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 -14.135 8.975 10.901 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 -14.041 8.178 9.404 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 -13.332 7.484 10.782 1.00 0.00 H new ATOM 225 N CYS A 18 -8.846 7.250 6.338 1.00 0.00 N ATOM 226 CA CYS A 18 -7.885 6.331 6.935 1.00 0.00 C ATOM 227 C CYS A 18 -8.213 6.079 8.404 1.00 0.00 C ATOM 228 O CYS A 18 -8.596 6.996 9.130 1.00 0.00 O ATOM 229 CB CYS A 18 -6.466 6.889 6.807 1.00 0.00 C ATOM 230 SG CYS A 18 -5.220 5.984 7.777 1.00 0.00 S ATOM 0 H CYS A 18 -8.440 8.121 5.996 1.00 0.00 H new ATOM 0 HA CYS A 18 -7.946 5.384 6.399 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -6.175 6.873 5.757 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -6.468 7.933 7.122 1.00 0.00 H new ATOM 234 N GLU A 19 -8.061 4.831 8.833 1.00 0.00 N ATOM 235 CA GLU A 19 -8.342 4.459 10.215 1.00 0.00 C ATOM 236 C GLU A 19 -7.135 4.732 11.108 1.00 0.00 C ATOM 237 O GLU A 19 -6.942 4.072 12.129 1.00 0.00 O ATOM 238 CB GLU A 19 -8.730 2.981 10.300 1.00 0.00 C ATOM 239 CG GLU A 19 -10.187 2.714 9.971 1.00 0.00 C ATOM 240 CD GLU A 19 -11.127 3.696 10.645 1.00 0.00 C ATOM 241 OE1 GLU A 19 -10.828 4.119 11.781 1.00 0.00 O ATOM 242 OE2 GLU A 19 -12.161 4.042 10.035 1.00 0.00 O ATOM 0 H GLU A 19 -7.745 4.060 8.244 1.00 0.00 H new ATOM 0 HA GLU A 19 -9.176 5.067 10.566 1.00 0.00 H new ATOM 0 HB2 GLU A 19 -8.102 2.409 9.617 1.00 0.00 H new ATOM 0 HB3 GLU A 19 -8.521 2.617 11.306 1.00 0.00 H new ATOM 0 HG2 GLU A 19 -10.327 2.765 8.891 1.00 0.00 H new ATOM 0 HG3 GLU A 19 -10.445 1.701 10.278 1.00 0.00 H new ATOM 247 N LYS A 20 -6.326 5.710 10.715 1.00 0.00 N ATOM 248 CA LYS A 20 -5.137 6.073 11.479 1.00 0.00 C ATOM 249 C LYS A 20 -5.030 7.586 11.632 1.00 0.00 C ATOM 250 O LYS A 20 -5.153 8.120 12.735 1.00 0.00 O ATOM 251 CB LYS A 20 -3.880 5.529 10.795 1.00 0.00 C ATOM 252 CG LYS A 20 -3.005 4.691 11.711 1.00 0.00 C ATOM 253 CD LYS A 20 -2.028 3.837 10.919 1.00 0.00 C ATOM 254 CE LYS A 20 -1.253 2.893 11.826 1.00 0.00 C ATOM 255 NZ LYS A 20 -1.201 3.388 13.228 1.00 0.00 N ATOM 0 H LYS A 20 -6.472 6.266 9.872 1.00 0.00 H new ATOM 0 HA LYS A 20 -5.224 5.630 12.471 1.00 0.00 H new ATOM 0 HB2 LYS A 20 -4.176 4.926 9.937 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -3.295 6.365 10.411 1.00 0.00 H new ATOM 0 HG2 LYS A 20 -2.454 5.344 12.387 1.00 0.00 H new ATOM 0 HG3 LYS A 20 -3.633 4.049 12.329 1.00 0.00 H new ATOM 0 HD2 LYS A 20 -2.571 3.260 10.170 1.00 0.00 H new ATOM 0 HD3 LYS A 20 -1.332 4.481 10.382 1.00 0.00 H new ATOM 0 HE2 LYS A 20 -1.718 1.907 11.806 1.00 0.00 H new ATOM 0 HE3 LYS A 20 -0.239 2.775 11.445 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 -0.364 2.995 13.704 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 -1.144 4.426 13.228 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 -2.059 3.089 13.734 1.00 0.00 H new ATOM 265 N CYS A 21 -4.803 8.275 10.518 1.00 0.00 N ATOM 266 CA CYS A 21 -4.681 9.728 10.528 1.00 0.00 C ATOM 267 C CYS A 21 -6.010 10.388 10.172 1.00 0.00 C ATOM 268 O CYS A 21 -6.111 11.614 10.112 1.00 0.00 O ATOM 269 CB CYS A 21 -3.597 10.176 9.546 1.00 0.00 C ATOM 270 SG CYS A 21 -3.751 9.446 7.884 1.00 0.00 S ATOM 0 H CYS A 21 -4.700 7.850 9.597 1.00 0.00 H new ATOM 0 HA CYS A 21 -4.400 10.037 11.535 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -3.628 11.262 9.458 1.00 0.00 H new ATOM 0 HB3 CYS A 21 -2.621 9.917 9.956 1.00 0.00 H new ATOM 274 N HIS A 22 -7.028 9.566 9.936 1.00 0.00 N ATOM 275 CA HIS A 22 -8.352 10.069 9.586 1.00 0.00 C ATOM 276 C HIS A 22 -8.305 10.859 8.281 1.00 0.00 C ATOM 277 O HIS A 22 -9.135 11.738 8.046 1.00 0.00 O ATOM 278 CB HIS A 22 -8.898 10.951 10.709 1.00 0.00 C ATOM 279 CG HIS A 22 -8.068 10.917 11.955 1.00 0.00 C ATOM 280 ND1 HIS A 22 -7.610 9.874 12.686 1.00 0.00 N flip ATOM 281 CD2 HIS A 22 -7.613 12.056 12.588 1.00 0.00 C flip ATOM 282 CE1 HIS A 22 -6.894 10.396 13.736 1.00 0.00 C flip ATOM 283 NE2 HIS A 22 -6.910 11.714 13.652 1.00 0.00 N flip ATOM 0 H HIS A 22 -6.961 8.549 9.981 1.00 0.00 H new ATOM 0 HA HIS A 22 -9.015 9.214 9.450 1.00 0.00 H new ATOM 0 HB2 HIS A 22 -8.963 11.979 10.353 1.00 0.00 H new ATOM 0 HB3 HIS A 22 -9.912 10.633 10.949 1.00 0.00 H new ATOM 0 HD2 HIS A 22 -7.802 13.069 12.264 1.00 0.00 H new ATOM 0 HE1 HIS A 22 -6.399 9.822 14.505 1.00 0.00 H new ATOM 0 HE2 HIS A 22 -6.456 12.358 14.299 1.00 0.00 H new ATOM 290 N LEU A 23 -7.331 10.540 7.436 1.00 0.00 N ATOM 291 CA LEU A 23 -7.176 11.219 6.155 1.00 0.00 C ATOM 292 C LEU A 23 -8.295 10.832 5.195 1.00 0.00 C ATOM 293 O LEU A 23 -8.441 9.665 4.832 1.00 0.00 O ATOM 294 CB LEU A 23 -5.819 10.881 5.537 1.00 0.00 C ATOM 295 CG LEU A 23 -4.730 11.945 5.683 1.00 0.00 C ATOM 296 CD1 LEU A 23 -3.350 11.316 5.574 1.00 0.00 C ATOM 297 CD2 LEU A 23 -4.905 13.035 4.637 1.00 0.00 C ATOM 0 H LEU A 23 -6.636 9.815 7.615 1.00 0.00 H new ATOM 0 HA LEU A 23 -7.230 12.293 6.333 1.00 0.00 H new ATOM 0 HB2 LEU A 23 -5.458 9.956 5.987 1.00 0.00 H new ATOM 0 HB3 LEU A 23 -5.965 10.683 4.475 1.00 0.00 H new ATOM 0 HG LEU A 23 -4.823 12.398 6.670 1.00 0.00 H new ATOM 0 HD11 LEU A 23 -2.589 12.089 5.680 1.00 0.00 H new ATOM 0 HD12 LEU A 23 -3.226 10.573 6.362 1.00 0.00 H new ATOM 0 HD13 LEU A 23 -3.245 10.835 4.602 1.00 0.00 H new ATOM 0 HD21 LEU A 23 -4.121 13.783 4.756 1.00 0.00 H new ATOM 0 HD22 LEU A 23 -4.840 12.597 3.641 1.00 0.00 H new ATOM 0 HD23 LEU A 23 -5.879 13.507 4.763 1.00 0.00 H new ATOM 308 N VAL A 24 -9.084 11.821 4.784 1.00 0.00 N ATOM 309 CA VAL A 24 -10.189 11.585 3.862 1.00 0.00 C ATOM 310 C VAL A 24 -9.677 11.194 2.480 1.00 0.00 C ATOM 311 O VAL A 24 -9.018 11.985 1.804 1.00 0.00 O ATOM 312 CB VAL A 24 -11.087 12.829 3.732 1.00 0.00 C ATOM 313 CG1 VAL A 24 -11.966 12.726 2.496 1.00 0.00 C ATOM 314 CG2 VAL A 24 -11.933 13.008 4.983 1.00 0.00 C ATOM 0 H VAL A 24 -8.978 12.793 5.075 1.00 0.00 H new ATOM 0 HA VAL A 24 -10.776 10.764 4.274 1.00 0.00 H new ATOM 0 HB VAL A 24 -10.449 13.706 3.623 1.00 0.00 H new ATOM 0 HG11 VAL A 24 -12.594 13.614 2.421 1.00 0.00 H new ATOM 0 HG12 VAL A 24 -11.338 12.649 1.608 1.00 0.00 H new ATOM 0 HG13 VAL A 24 -12.597 11.841 2.571 1.00 0.00 H new ATOM 0 HG21 VAL A 24 -12.561 13.892 4.874 1.00 0.00 H new ATOM 0 HG22 VAL A 24 -12.563 12.130 5.125 1.00 0.00 H new ATOM 0 HG23 VAL A 24 -11.282 13.131 5.848 1.00 0.00 H new ATOM 324 N LEU A 25 -9.986 9.970 2.065 1.00 0.00 N ATOM 325 CA LEU A 25 -9.558 9.473 0.762 1.00 0.00 C ATOM 326 C LEU A 25 -10.760 9.155 -0.121 1.00 0.00 C ATOM 327 O LEU A 25 -11.897 9.488 0.216 1.00 0.00 O ATOM 328 CB LEU A 25 -8.690 8.225 0.930 1.00 0.00 C ATOM 329 CG LEU A 25 -8.206 7.930 2.350 1.00 0.00 C ATOM 330 CD1 LEU A 25 -7.953 6.442 2.530 1.00 0.00 C ATOM 331 CD2 LEU A 25 -6.948 8.729 2.661 1.00 0.00 C ATOM 0 H LEU A 25 -10.531 9.304 2.612 1.00 0.00 H new ATOM 0 HA LEU A 25 -8.971 10.254 0.278 1.00 0.00 H new ATOM 0 HB2 LEU A 25 -9.255 7.363 0.574 1.00 0.00 H new ATOM 0 HB3 LEU A 25 -7.818 8.324 0.284 1.00 0.00 H new ATOM 0 HG LEU A 25 -8.986 8.231 3.049 1.00 0.00 H new ATOM 0 HD11 LEU A 25 -7.609 6.252 3.547 1.00 0.00 H new ATOM 0 HD12 LEU A 25 -8.876 5.892 2.350 1.00 0.00 H new ATOM 0 HD13 LEU A 25 -7.192 6.114 1.822 1.00 0.00 H new ATOM 0 HD21 LEU A 25 -6.617 8.507 3.676 1.00 0.00 H new ATOM 0 HD22 LEU A 25 -6.162 8.459 1.956 1.00 0.00 H new ATOM 0 HD23 LEU A 25 -7.163 9.794 2.574 1.00 0.00 H new ATOM 342 N CYS A 26 -10.503 8.508 -1.252 1.00 0.00 N ATOM 343 CA CYS A 26 -11.563 8.141 -2.183 1.00 0.00 C ATOM 344 C CYS A 26 -11.488 6.660 -2.538 1.00 0.00 C ATOM 345 O CYS A 26 -12.353 6.134 -3.238 1.00 0.00 O ATOM 346 CB CYS A 26 -11.468 8.988 -3.455 1.00 0.00 C ATOM 347 SG CYS A 26 -10.510 10.524 -3.256 1.00 0.00 S ATOM 0 H CYS A 26 -9.568 8.226 -1.547 1.00 0.00 H new ATOM 0 HA CYS A 26 -12.520 8.331 -1.698 1.00 0.00 H new ATOM 0 HB2 CYS A 26 -11.014 8.389 -4.244 1.00 0.00 H new ATOM 0 HB3 CYS A 26 -12.475 9.241 -3.786 1.00 0.00 H new ATOM 0 HG CYS A 26 -10.485 11.169 -4.384 1.00 0.00 H new ATOM 351 N SER A 27 -10.447 5.992 -2.051 1.00 0.00 N ATOM 352 CA SER A 27 -10.257 4.571 -2.319 1.00 0.00 C ATOM 353 C SER A 27 -9.050 4.031 -1.558 1.00 0.00 C ATOM 354 O SER A 27 -7.953 3.893 -2.101 1.00 0.00 O ATOM 355 CB SER A 27 -10.075 4.334 -3.820 1.00 0.00 C ATOM 356 OG SER A 27 -8.929 5.008 -4.308 1.00 0.00 O ATOM 0 H SER A 27 -9.722 6.412 -1.469 1.00 0.00 H new ATOM 0 HA SER A 27 -11.146 4.040 -1.979 1.00 0.00 H new ATOM 0 HB2 SER A 27 -9.982 3.265 -4.014 1.00 0.00 H new ATOM 0 HB3 SER A 27 -10.959 4.679 -4.356 1.00 0.00 H new ATOM 0 HG SER A 27 -8.160 4.803 -3.735 1.00 0.00 H new ATOM 361 N PRO A 28 -9.255 3.720 -0.270 1.00 0.00 N ATOM 362 CA PRO A 28 -8.196 3.191 0.595 1.00 0.00 C ATOM 363 C PRO A 28 -7.792 1.770 0.214 1.00 0.00 C ATOM 364 O PRO A 28 -8.105 1.297 -0.878 1.00 0.00 O ATOM 365 CB PRO A 28 -8.831 3.211 1.987 1.00 0.00 C ATOM 366 CG PRO A 28 -10.298 3.132 1.735 1.00 0.00 C ATOM 367 CD PRO A 28 -10.536 3.861 0.442 1.00 0.00 C ATOM 0 HA PRO A 28 -7.280 3.777 0.521 1.00 0.00 H new ATOM 0 HB2 PRO A 28 -8.487 2.371 2.591 1.00 0.00 H new ATOM 0 HB3 PRO A 28 -8.571 4.121 2.528 1.00 0.00 H new ATOM 0 HG2 PRO A 28 -10.627 2.095 1.664 1.00 0.00 H new ATOM 0 HG3 PRO A 28 -10.859 3.589 2.550 1.00 0.00 H new ATOM 0 HD2 PRO A 28 -11.359 3.422 -0.121 1.00 0.00 H new ATOM 0 HD3 PRO A 28 -10.788 4.908 0.611 1.00 0.00 H new ATOM 372 N LYS A 29 -7.099 1.093 1.123 1.00 0.00 N ATOM 373 CA LYS A 29 -6.654 -0.274 0.883 1.00 0.00 C ATOM 374 C LYS A 29 -7.340 -1.245 1.840 1.00 0.00 C ATOM 375 O LYS A 29 -6.682 -1.915 2.635 1.00 0.00 O ATOM 376 CB LYS A 29 -5.135 -0.375 1.042 1.00 0.00 C ATOM 377 CG LYS A 29 -4.395 0.879 0.608 1.00 0.00 C ATOM 378 CD LYS A 29 -4.938 1.421 -0.703 1.00 0.00 C ATOM 379 CE LYS A 29 -3.815 1.766 -1.671 1.00 0.00 C ATOM 380 NZ LYS A 29 -3.475 0.619 -2.557 1.00 0.00 N ATOM 0 H LYS A 29 -6.833 1.469 2.033 1.00 0.00 H new ATOM 0 HA LYS A 29 -6.925 -0.543 -0.138 1.00 0.00 H new ATOM 0 HB2 LYS A 29 -4.900 -0.583 2.086 1.00 0.00 H new ATOM 0 HB3 LYS A 29 -4.772 -1.221 0.459 1.00 0.00 H new ATOM 0 HG2 LYS A 29 -4.483 1.641 1.382 1.00 0.00 H new ATOM 0 HG3 LYS A 29 -3.333 0.657 0.499 1.00 0.00 H new ATOM 0 HD2 LYS A 29 -5.598 0.682 -1.158 1.00 0.00 H new ATOM 0 HD3 LYS A 29 -5.539 2.309 -0.510 1.00 0.00 H new ATOM 0 HE2 LYS A 29 -4.110 2.620 -2.280 1.00 0.00 H new ATOM 0 HE3 LYS A 29 -2.930 2.066 -1.109 1.00 0.00 H new ATOM 0 HZ1 LYS A 29 -2.706 0.894 -3.201 1.00 0.00 H new ATOM 0 HZ2 LYS A 29 -3.169 -0.188 -1.977 1.00 0.00 H new ATOM 0 HZ3 LYS A 29 -4.312 0.349 -3.112 1.00 0.00 H new ATOM 390 N GLN A 30 -8.665 -1.314 1.755 1.00 0.00 N ATOM 391 CA GLN A 30 -9.439 -2.203 2.613 1.00 0.00 C ATOM 392 C GLN A 30 -8.668 -3.487 2.903 1.00 0.00 C ATOM 393 O GLN A 30 -8.084 -4.091 2.002 1.00 0.00 O ATOM 394 CB GLN A 30 -10.781 -2.537 1.959 1.00 0.00 C ATOM 395 CG GLN A 30 -11.980 -2.236 2.843 1.00 0.00 C ATOM 396 CD GLN A 30 -13.265 -2.082 2.052 1.00 0.00 C ATOM 397 OE1 GLN A 30 -13.417 -1.143 1.271 1.00 0.00 O ATOM 398 NE2 GLN A 30 -14.196 -3.006 2.251 1.00 0.00 N ATOM 0 H GLN A 30 -9.224 -0.766 1.101 1.00 0.00 H new ATOM 0 HA GLN A 30 -9.621 -1.689 3.557 1.00 0.00 H new ATOM 0 HB2 GLN A 30 -10.874 -1.973 1.031 1.00 0.00 H new ATOM 0 HB3 GLN A 30 -10.793 -3.594 1.692 1.00 0.00 H new ATOM 0 HG2 GLN A 30 -12.100 -3.038 3.571 1.00 0.00 H new ATOM 0 HG3 GLN A 30 -11.792 -1.321 3.405 1.00 0.00 H new ATOM 0 HE21 GLN A 30 -14.027 -3.767 2.908 1.00 0.00 H new ATOM 0 HE22 GLN A 30 -15.081 -2.955 1.747 1.00 0.00 H new ATOM 405 N THR A 31 -8.670 -3.901 4.166 1.00 0.00 N ATOM 406 CA THR A 31 -7.970 -5.111 4.576 1.00 0.00 C ATOM 407 C THR A 31 -8.910 -6.311 4.593 1.00 0.00 C ATOM 408 O THR A 31 -9.897 -6.348 3.858 1.00 0.00 O ATOM 409 CB THR A 31 -7.335 -4.950 5.970 1.00 0.00 C ATOM 410 OG1 THR A 31 -8.342 -5.070 6.982 1.00 0.00 O ATOM 411 CG2 THR A 31 -6.642 -3.603 6.096 1.00 0.00 C ATOM 0 H THR A 31 -9.150 -3.415 4.924 1.00 0.00 H new ATOM 0 HA THR A 31 -7.180 -5.282 3.844 1.00 0.00 H new ATOM 0 HB THR A 31 -6.592 -5.737 6.101 1.00 0.00 H new ATOM 0 HG1 THR A 31 -8.162 -4.428 7.700 1.00 0.00 H new ATOM 0 HG21 THR A 31 -6.201 -3.512 7.089 1.00 0.00 H new ATOM 0 HG22 THR A 31 -5.858 -3.525 5.342 1.00 0.00 H new ATOM 0 HG23 THR A 31 -7.369 -2.805 5.947 1.00 0.00 H new ATOM 419 N GLU A 32 -8.599 -7.289 5.438 1.00 0.00 N ATOM 420 CA GLU A 32 -9.419 -8.490 5.551 1.00 0.00 C ATOM 421 C GLU A 32 -10.371 -8.390 6.738 1.00 0.00 C ATOM 422 O GLU A 32 -10.966 -9.384 7.157 1.00 0.00 O ATOM 423 CB GLU A 32 -8.531 -9.728 5.697 1.00 0.00 C ATOM 424 CG GLU A 32 -9.202 -11.015 5.248 1.00 0.00 C ATOM 425 CD GLU A 32 -9.795 -11.797 6.404 1.00 0.00 C ATOM 426 OE1 GLU A 32 -9.026 -12.219 7.293 1.00 0.00 O ATOM 427 OE2 GLU A 32 -11.029 -11.987 6.419 1.00 0.00 O ATOM 0 H GLU A 32 -7.786 -7.273 6.054 1.00 0.00 H new ATOM 0 HA GLU A 32 -10.011 -8.582 4.641 1.00 0.00 H new ATOM 0 HB2 GLU A 32 -7.620 -9.582 5.117 1.00 0.00 H new ATOM 0 HB3 GLU A 32 -8.232 -9.829 6.740 1.00 0.00 H new ATOM 0 HG2 GLU A 32 -9.989 -10.779 4.532 1.00 0.00 H new ATOM 0 HG3 GLU A 32 -8.474 -11.638 4.728 1.00 0.00 H new ATOM 432 N CYS A 33 -10.509 -7.184 7.278 1.00 0.00 N ATOM 433 CA CYS A 33 -11.387 -6.952 8.419 1.00 0.00 C ATOM 434 C CYS A 33 -12.492 -5.961 8.062 1.00 0.00 C ATOM 435 O CYS A 33 -13.589 -6.013 8.614 1.00 0.00 O ATOM 436 CB CYS A 33 -10.583 -6.430 9.610 1.00 0.00 C ATOM 437 SG CYS A 33 -10.078 -4.686 9.459 1.00 0.00 S ATOM 0 H CYS A 33 -10.024 -6.351 6.944 1.00 0.00 H new ATOM 0 HA CYS A 33 -11.849 -7.902 8.690 1.00 0.00 H new ATOM 0 HB2 CYS A 33 -11.178 -6.548 10.516 1.00 0.00 H new ATOM 0 HB3 CYS A 33 -9.692 -7.046 9.731 1.00 0.00 H new ATOM 441 N GLY A 34 -12.191 -5.057 7.134 1.00 0.00 N ATOM 442 CA GLY A 34 -13.167 -4.067 6.719 1.00 0.00 C ATOM 443 C GLY A 34 -12.626 -2.653 6.792 1.00 0.00 C ATOM 444 O GLY A 34 -12.761 -1.879 5.843 1.00 0.00 O ATOM 0 H GLY A 34 -11.289 -4.993 6.663 1.00 0.00 H new ATOM 0 HA2 GLY A 34 -13.483 -4.279 5.698 1.00 0.00 H new ATOM 0 HA3 GLY A 34 -14.052 -4.147 7.350 1.00 0.00 H new ATOM 448 N HIS A 35 -12.012 -2.313 7.919 1.00 0.00 N ATOM 449 CA HIS A 35 -11.448 -0.981 8.112 1.00 0.00 C ATOM 450 C HIS A 35 -10.662 -0.540 6.880 1.00 0.00 C ATOM 451 O HIS A 35 -10.429 -1.331 5.966 1.00 0.00 O ATOM 452 CB HIS A 35 -10.542 -0.961 9.343 1.00 0.00 C ATOM 453 CG HIS A 35 -11.285 -1.091 10.637 1.00 0.00 C ATOM 454 ND1 HIS A 35 -11.378 -2.275 11.336 1.00 0.00 N ATOM 455 CD2 HIS A 35 -11.974 -0.176 11.358 1.00 0.00 C ATOM 456 CE1 HIS A 35 -12.091 -2.084 12.431 1.00 0.00 C ATOM 457 NE2 HIS A 35 -12.465 -0.817 12.469 1.00 0.00 N ATOM 0 H HIS A 35 -11.892 -2.941 8.714 1.00 0.00 H new ATOM 0 HA HIS A 35 -12.272 -0.284 8.265 1.00 0.00 H new ATOM 0 HB2 HIS A 35 -9.820 -1.774 9.265 1.00 0.00 H new ATOM 0 HB3 HIS A 35 -9.975 -0.030 9.351 1.00 0.00 H new ATOM 0 HD2 HIS A 35 -12.112 0.865 11.106 1.00 0.00 H new ATOM 0 HE1 HIS A 35 -12.328 -2.835 13.170 1.00 0.00 H new ATOM 0 HE2 HIS A 35 -13.026 -0.386 13.203 1.00 0.00 H new ATOM 464 N ARG A 36 -10.259 0.726 6.863 1.00 0.00 N ATOM 465 CA ARG A 36 -9.501 1.271 5.744 1.00 0.00 C ATOM 466 C ARG A 36 -8.322 2.105 6.239 1.00 0.00 C ATOM 467 O ARG A 36 -8.253 2.465 7.414 1.00 0.00 O ATOM 468 CB ARG A 36 -10.407 2.127 4.857 1.00 0.00 C ATOM 469 CG ARG A 36 -11.518 1.340 4.181 1.00 0.00 C ATOM 470 CD ARG A 36 -12.763 2.190 3.984 1.00 0.00 C ATOM 471 NE ARG A 36 -13.883 1.717 4.792 1.00 0.00 N ATOM 472 CZ ARG A 36 -15.017 2.393 4.945 1.00 0.00 C ATOM 473 NH1 ARG A 36 -15.180 3.563 4.345 1.00 0.00 N ATOM 474 NH2 ARG A 36 -15.990 1.896 5.697 1.00 0.00 N ATOM 0 H ARG A 36 -10.445 1.393 7.612 1.00 0.00 H new ATOM 0 HA ARG A 36 -9.113 0.436 5.160 1.00 0.00 H new ATOM 0 HB2 ARG A 36 -10.850 2.919 5.461 1.00 0.00 H new ATOM 0 HB3 ARG A 36 -9.800 2.612 4.093 1.00 0.00 H new ATOM 0 HG2 ARG A 36 -11.170 0.974 3.215 1.00 0.00 H new ATOM 0 HG3 ARG A 36 -11.765 0.466 4.784 1.00 0.00 H new ATOM 0 HD2 ARG A 36 -12.540 3.225 4.244 1.00 0.00 H new ATOM 0 HD3 ARG A 36 -13.046 2.180 2.931 1.00 0.00 H new ATOM 0 HE ARG A 36 -13.790 0.818 5.265 1.00 0.00 H new ATOM 0 HH11 ARG A 36 -14.434 3.947 3.764 1.00 0.00 H new ATOM 0 HH12 ARG A 36 -16.051 4.080 4.464 1.00 0.00 H new ATOM 0 HH21 ARG A 36 -15.868 0.994 6.158 1.00 0.00 H new ATOM 0 HH22 ARG A 36 -16.860 2.415 5.814 1.00 0.00 H new ATOM 485 N PHE A 37 -7.396 2.406 5.335 1.00 0.00 N ATOM 486 CA PHE A 37 -6.220 3.195 5.679 1.00 0.00 C ATOM 487 C PHE A 37 -5.669 3.916 4.452 1.00 0.00 C ATOM 488 O PHE A 37 -6.077 3.642 3.323 1.00 0.00 O ATOM 489 CB PHE A 37 -5.139 2.298 6.285 1.00 0.00 C ATOM 490 CG PHE A 37 -5.422 1.891 7.703 1.00 0.00 C ATOM 491 CD1 PHE A 37 -6.268 0.829 7.977 1.00 0.00 C ATOM 492 CD2 PHE A 37 -4.843 2.573 8.763 1.00 0.00 C ATOM 493 CE1 PHE A 37 -6.530 0.452 9.281 1.00 0.00 C ATOM 494 CE2 PHE A 37 -5.103 2.200 10.068 1.00 0.00 C ATOM 495 CZ PHE A 37 -5.948 1.139 10.327 1.00 0.00 C ATOM 0 H PHE A 37 -7.438 2.115 4.358 1.00 0.00 H new ATOM 0 HA PHE A 37 -6.518 3.943 6.414 1.00 0.00 H new ATOM 0 HB2 PHE A 37 -5.036 1.402 5.672 1.00 0.00 H new ATOM 0 HB3 PHE A 37 -4.183 2.820 6.249 1.00 0.00 H new ATOM 0 HD1 PHE A 37 -6.728 0.289 7.163 1.00 0.00 H new ATOM 0 HD2 PHE A 37 -4.182 3.404 8.566 1.00 0.00 H new ATOM 0 HE1 PHE A 37 -7.190 -0.379 9.481 1.00 0.00 H new ATOM 0 HE2 PHE A 37 -4.645 2.738 10.885 1.00 0.00 H new ATOM 0 HZ PHE A 37 -6.153 0.847 11.346 1.00 0.00 H new ATOM 504 N CYS A 38 -4.741 4.838 4.683 1.00 0.00 N ATOM 505 CA CYS A 38 -4.135 5.600 3.598 1.00 0.00 C ATOM 506 C CYS A 38 -2.836 4.947 3.133 1.00 0.00 C ATOM 507 O CYS A 38 -2.269 4.108 3.831 1.00 0.00 O ATOM 508 CB CYS A 38 -3.864 7.038 4.046 1.00 0.00 C ATOM 509 SG CYS A 38 -2.537 7.193 5.283 1.00 0.00 S ATOM 0 H CYS A 38 -4.392 5.076 5.612 1.00 0.00 H new ATOM 0 HA CYS A 38 -4.834 5.612 2.762 1.00 0.00 H new ATOM 0 HB2 CYS A 38 -3.604 7.636 3.173 1.00 0.00 H new ATOM 0 HB3 CYS A 38 -4.781 7.458 4.458 1.00 0.00 H new ATOM 513 N GLU A 39 -2.372 5.340 1.951 1.00 0.00 N ATOM 514 CA GLU A 39 -1.141 4.792 1.394 1.00 0.00 C ATOM 515 C GLU A 39 -0.059 4.689 2.464 1.00 0.00 C ATOM 516 O GLU A 39 0.414 3.597 2.781 1.00 0.00 O ATOM 517 CB GLU A 39 -0.647 5.661 0.236 1.00 0.00 C ATOM 518 CG GLU A 39 -1.049 5.137 -1.133 1.00 0.00 C ATOM 519 CD GLU A 39 -0.102 5.582 -2.229 1.00 0.00 C ATOM 520 OE1 GLU A 39 0.126 6.803 -2.357 1.00 0.00 O ATOM 521 OE2 GLU A 39 0.412 4.710 -2.960 1.00 0.00 O ATOM 0 H GLU A 39 -2.830 6.035 1.361 1.00 0.00 H new ATOM 0 HA GLU A 39 -1.356 3.791 1.021 1.00 0.00 H new ATOM 0 HB2 GLU A 39 -1.038 6.671 0.358 1.00 0.00 H new ATOM 0 HB3 GLU A 39 0.440 5.732 0.284 1.00 0.00 H new ATOM 0 HG2 GLU A 39 -1.081 4.048 -1.106 1.00 0.00 H new ATOM 0 HG3 GLU A 39 -2.057 5.480 -1.367 1.00 0.00 H new ATOM 526 N SER A 40 0.330 5.834 3.017 1.00 0.00 N ATOM 527 CA SER A 40 1.360 5.874 4.048 1.00 0.00 C ATOM 528 C SER A 40 1.085 4.836 5.131 1.00 0.00 C ATOM 529 O SER A 40 1.625 3.729 5.098 1.00 0.00 O ATOM 530 CB SER A 40 1.432 7.270 4.671 1.00 0.00 C ATOM 531 OG SER A 40 2.595 7.958 4.244 1.00 0.00 O ATOM 0 H SER A 40 -0.053 6.746 2.768 1.00 0.00 H new ATOM 0 HA SER A 40 2.317 5.641 3.581 1.00 0.00 H new ATOM 0 HB2 SER A 40 0.546 7.841 4.395 1.00 0.00 H new ATOM 0 HB3 SER A 40 1.433 7.187 5.758 1.00 0.00 H new ATOM 0 HG SER A 40 2.618 8.848 4.654 1.00 0.00 H new ATOM 536 N CYS A 41 0.241 5.199 6.091 1.00 0.00 N ATOM 537 CA CYS A 41 -0.106 4.301 7.186 1.00 0.00 C ATOM 538 C CYS A 41 -0.142 2.851 6.709 1.00 0.00 C ATOM 539 O CYS A 41 0.482 1.976 7.308 1.00 0.00 O ATOM 540 CB CYS A 41 -1.462 4.687 7.779 1.00 0.00 C ATOM 541 SG CYS A 41 -1.488 6.327 8.572 1.00 0.00 S ATOM 0 H CYS A 41 -0.216 6.110 6.133 1.00 0.00 H new ATOM 0 HA CYS A 41 0.660 4.394 7.956 1.00 0.00 H new ATOM 0 HB2 CYS A 41 -2.212 4.666 6.988 1.00 0.00 H new ATOM 0 HB3 CYS A 41 -1.752 3.936 8.513 1.00 0.00 H new ATOM 545 N MET A 42 -0.874 2.607 5.628 1.00 0.00 N ATOM 546 CA MET A 42 -0.989 1.265 5.070 1.00 0.00 C ATOM 547 C MET A 42 0.387 0.635 4.882 1.00 0.00 C ATOM 548 O MET A 42 0.653 -0.459 5.380 1.00 0.00 O ATOM 549 CB MET A 42 -1.732 1.307 3.733 1.00 0.00 C ATOM 550 CG MET A 42 -1.705 -0.015 2.982 1.00 0.00 C ATOM 551 SD MET A 42 -2.550 -1.335 3.873 1.00 0.00 S ATOM 552 CE MET A 42 -3.863 -0.419 4.674 1.00 0.00 C ATOM 0 H MET A 42 -1.397 3.321 5.121 1.00 0.00 H new ATOM 0 HA MET A 42 -1.556 0.654 5.772 1.00 0.00 H new ATOM 0 HB2 MET A 42 -2.768 1.593 3.911 1.00 0.00 H new ATOM 0 HB3 MET A 42 -1.291 2.081 3.105 1.00 0.00 H new ATOM 0 HG2 MET A 42 -2.172 0.116 2.006 1.00 0.00 H new ATOM 0 HG3 MET A 42 -0.670 -0.306 2.804 1.00 0.00 H new ATOM 0 HE1 MET A 42 -4.669 -1.101 4.945 1.00 0.00 H new ATOM 0 HE2 MET A 42 -3.476 0.061 5.573 1.00 0.00 H new ATOM 0 HE3 MET A 42 -4.245 0.341 3.992 1.00 0.00 H new ATOM 560 N ALA A 43 1.258 1.331 4.160 1.00 0.00 N ATOM 561 CA ALA A 43 2.607 0.840 3.907 1.00 0.00 C ATOM 562 C ALA A 43 3.376 0.654 5.211 1.00 0.00 C ATOM 563 O ALA A 43 4.260 -0.196 5.304 1.00 0.00 O ATOM 564 CB ALA A 43 3.352 1.793 2.984 1.00 0.00 C ATOM 0 H ALA A 43 1.054 2.238 3.739 1.00 0.00 H new ATOM 0 HA ALA A 43 2.528 -0.132 3.420 1.00 0.00 H new ATOM 0 HB1 ALA A 43 4.358 1.413 2.804 1.00 0.00 H new ATOM 0 HB2 ALA A 43 2.819 1.873 2.036 1.00 0.00 H new ATOM 0 HB3 ALA A 43 3.413 2.777 3.449 1.00 0.00 H new ATOM 570 N ALA A 44 3.035 1.457 6.214 1.00 0.00 N ATOM 571 CA ALA A 44 3.693 1.380 7.512 1.00 0.00 C ATOM 572 C ALA A 44 3.332 0.086 8.234 1.00 0.00 C ATOM 573 O ALA A 44 4.210 -0.678 8.637 1.00 0.00 O ATOM 574 CB ALA A 44 3.321 2.583 8.365 1.00 0.00 C ATOM 0 H ALA A 44 2.307 2.168 6.152 1.00 0.00 H new ATOM 0 HA ALA A 44 4.770 1.385 7.346 1.00 0.00 H new ATOM 0 HB1 ALA A 44 3.820 2.512 9.332 1.00 0.00 H new ATOM 0 HB2 ALA A 44 3.635 3.497 7.861 1.00 0.00 H new ATOM 0 HB3 ALA A 44 2.241 2.603 8.514 1.00 0.00 H new ATOM 580 N LEU A 45 2.035 -0.154 8.396 1.00 0.00 N ATOM 581 CA LEU A 45 1.559 -1.356 9.070 1.00 0.00 C ATOM 582 C LEU A 45 2.114 -2.611 8.405 1.00 0.00 C ATOM 583 O LEU A 45 2.690 -3.475 9.067 1.00 0.00 O ATOM 584 CB LEU A 45 0.029 -1.396 9.064 1.00 0.00 C ATOM 585 CG LEU A 45 -0.676 -0.173 9.651 1.00 0.00 C ATOM 586 CD1 LEU A 45 -2.173 -0.247 9.396 1.00 0.00 C ATOM 587 CD2 LEU A 45 -0.392 -0.058 11.142 1.00 0.00 C ATOM 0 H LEU A 45 1.295 0.468 8.070 1.00 0.00 H new ATOM 0 HA LEU A 45 1.912 -1.328 10.101 1.00 0.00 H new ATOM 0 HB2 LEU A 45 -0.307 -1.525 8.035 1.00 0.00 H new ATOM 0 HB3 LEU A 45 -0.294 -2.277 9.618 1.00 0.00 H new ATOM 0 HG LEU A 45 -0.288 0.718 9.158 1.00 0.00 H new ATOM 0 HD11 LEU A 45 -2.658 0.632 9.821 1.00 0.00 H new ATOM 0 HD12 LEU A 45 -2.358 -0.280 8.322 1.00 0.00 H new ATOM 0 HD13 LEU A 45 -2.577 -1.146 9.862 1.00 0.00 H new ATOM 0 HD21 LEU A 45 -0.902 0.818 11.543 1.00 0.00 H new ATOM 0 HD22 LEU A 45 -0.752 -0.952 11.651 1.00 0.00 H new ATOM 0 HD23 LEU A 45 0.682 0.042 11.301 1.00 0.00 H new ATOM 598 N LEU A 46 1.938 -2.705 7.091 1.00 0.00 N ATOM 599 CA LEU A 46 2.423 -3.853 6.334 1.00 0.00 C ATOM 600 C LEU A 46 3.914 -4.072 6.573 1.00 0.00 C ATOM 601 O LEU A 46 4.382 -5.209 6.639 1.00 0.00 O ATOM 602 CB LEU A 46 2.159 -3.653 4.841 1.00 0.00 C ATOM 603 CG LEU A 46 0.704 -3.403 4.444 1.00 0.00 C ATOM 604 CD1 LEU A 46 0.629 -2.748 3.073 1.00 0.00 C ATOM 605 CD2 LEU A 46 -0.085 -4.704 4.460 1.00 0.00 C ATOM 0 H LEU A 46 1.463 -1.999 6.528 1.00 0.00 H new ATOM 0 HA LEU A 46 1.885 -4.737 6.677 1.00 0.00 H new ATOM 0 HB2 LEU A 46 2.759 -2.811 4.496 1.00 0.00 H new ATOM 0 HB3 LEU A 46 2.513 -4.536 4.308 1.00 0.00 H new ATOM 0 HG LEU A 46 0.261 -2.724 5.173 1.00 0.00 H new ATOM 0 HD11 LEU A 46 -0.414 -2.578 2.808 1.00 0.00 H new ATOM 0 HD12 LEU A 46 1.158 -1.795 3.096 1.00 0.00 H new ATOM 0 HD13 LEU A 46 1.090 -3.401 2.332 1.00 0.00 H new ATOM 0 HD21 LEU A 46 -1.118 -4.506 4.175 1.00 0.00 H new ATOM 0 HD22 LEU A 46 0.358 -5.407 3.755 1.00 0.00 H new ATOM 0 HD23 LEU A 46 -0.061 -5.132 5.462 1.00 0.00 H new ATOM 616 N SER A 47 4.654 -2.977 6.706 1.00 0.00 N ATOM 617 CA SER A 47 6.093 -3.049 6.937 1.00 0.00 C ATOM 618 C SER A 47 6.394 -3.707 8.280 1.00 0.00 C ATOM 619 O SER A 47 7.546 -4.017 8.587 1.00 0.00 O ATOM 620 CB SER A 47 6.708 -1.650 6.891 1.00 0.00 C ATOM 621 OG SER A 47 8.115 -1.717 6.729 1.00 0.00 O ATOM 0 H SER A 47 4.282 -2.029 6.658 1.00 0.00 H new ATOM 0 HA SER A 47 6.534 -3.657 6.147 1.00 0.00 H new ATOM 0 HB2 SER A 47 6.271 -1.084 6.069 1.00 0.00 H new ATOM 0 HB3 SER A 47 6.470 -1.114 7.810 1.00 0.00 H new ATOM 0 HG SER A 47 8.471 -2.455 7.266 1.00 0.00 H new ATOM 626 N SER A 48 5.352 -3.915 9.077 1.00 0.00 N ATOM 627 CA SER A 48 5.504 -4.532 10.389 1.00 0.00 C ATOM 628 C SER A 48 5.700 -6.039 10.262 1.00 0.00 C ATOM 629 O SER A 48 5.409 -6.628 9.221 1.00 0.00 O ATOM 630 CB SER A 48 4.282 -4.236 11.261 1.00 0.00 C ATOM 631 OG SER A 48 4.457 -4.741 12.573 1.00 0.00 O ATOM 0 H SER A 48 4.393 -3.665 8.837 1.00 0.00 H new ATOM 0 HA SER A 48 6.390 -4.107 10.862 1.00 0.00 H new ATOM 0 HB2 SER A 48 4.113 -3.160 11.302 1.00 0.00 H new ATOM 0 HB3 SER A 48 3.394 -4.682 10.812 1.00 0.00 H new ATOM 0 HG SER A 48 3.663 -4.537 13.110 1.00 0.00 H new ATOM 636 N SER A 49 6.195 -6.658 11.330 1.00 0.00 N ATOM 637 CA SER A 49 6.433 -8.097 11.336 1.00 0.00 C ATOM 638 C SER A 49 5.121 -8.865 11.465 1.00 0.00 C ATOM 639 O SER A 49 5.107 -10.095 11.474 1.00 0.00 O ATOM 640 CB SER A 49 7.371 -8.473 12.486 1.00 0.00 C ATOM 641 OG SER A 49 8.721 -8.203 12.151 1.00 0.00 O ATOM 0 H SER A 49 6.439 -6.186 12.201 1.00 0.00 H new ATOM 0 HA SER A 49 6.900 -8.368 10.389 1.00 0.00 H new ATOM 0 HB2 SER A 49 7.096 -7.915 13.381 1.00 0.00 H new ATOM 0 HB3 SER A 49 7.256 -9.531 12.722 1.00 0.00 H new ATOM 0 HG SER A 49 9.300 -8.450 12.902 1.00 0.00 H new ATOM 646 N SER A 50 4.019 -8.128 11.563 1.00 0.00 N ATOM 647 CA SER A 50 2.700 -8.738 11.695 1.00 0.00 C ATOM 648 C SER A 50 1.603 -7.679 11.632 1.00 0.00 C ATOM 649 O SER A 50 1.025 -7.288 12.647 1.00 0.00 O ATOM 650 CB SER A 50 2.603 -9.514 13.008 1.00 0.00 C ATOM 651 OG SER A 50 2.657 -10.911 12.781 1.00 0.00 O ATOM 0 H SER A 50 4.013 -7.108 11.554 1.00 0.00 H new ATOM 0 HA SER A 50 2.561 -9.429 10.863 1.00 0.00 H new ATOM 0 HB2 SER A 50 3.417 -9.218 13.669 1.00 0.00 H new ATOM 0 HB3 SER A 50 1.672 -9.261 13.516 1.00 0.00 H new ATOM 0 HG SER A 50 3.477 -11.131 12.291 1.00 0.00 H new ATOM 656 N PRO A 51 1.309 -7.203 10.414 1.00 0.00 N ATOM 657 CA PRO A 51 0.280 -6.184 10.190 1.00 0.00 C ATOM 658 C PRO A 51 -1.128 -6.719 10.428 1.00 0.00 C ATOM 659 O PRO A 51 -1.545 -7.696 9.807 1.00 0.00 O ATOM 660 CB PRO A 51 0.467 -5.809 8.718 1.00 0.00 C ATOM 661 CG PRO A 51 1.090 -7.011 8.096 1.00 0.00 C ATOM 662 CD PRO A 51 1.958 -7.624 9.161 1.00 0.00 C ATOM 0 HA PRO A 51 0.384 -5.343 10.875 1.00 0.00 H new ATOM 0 HB2 PRO A 51 -0.486 -5.569 8.247 1.00 0.00 H new ATOM 0 HB3 PRO A 51 1.106 -4.932 8.611 1.00 0.00 H new ATOM 0 HG2 PRO A 51 0.329 -7.715 7.759 1.00 0.00 H new ATOM 0 HG3 PRO A 51 1.680 -6.737 7.221 1.00 0.00 H new ATOM 0 HD2 PRO A 51 1.996 -8.710 9.073 1.00 0.00 H new ATOM 0 HD3 PRO A 51 2.985 -7.263 9.099 1.00 0.00 H new ATOM 667 N LYS A 52 -1.857 -6.072 11.332 1.00 0.00 N ATOM 668 CA LYS A 52 -3.219 -6.482 11.652 1.00 0.00 C ATOM 669 C LYS A 52 -4.223 -5.422 11.210 1.00 0.00 C ATOM 670 O LYS A 52 -4.973 -5.623 10.254 1.00 0.00 O ATOM 671 CB LYS A 52 -3.357 -6.736 13.155 1.00 0.00 C ATOM 672 CG LYS A 52 -2.160 -7.443 13.765 1.00 0.00 C ATOM 673 CD LYS A 52 -1.943 -7.028 15.210 1.00 0.00 C ATOM 674 CE LYS A 52 -0.466 -7.025 15.575 1.00 0.00 C ATOM 675 NZ LYS A 52 -0.224 -6.395 16.902 1.00 0.00 N ATOM 0 H LYS A 52 -1.527 -5.261 11.856 1.00 0.00 H new ATOM 0 HA LYS A 52 -3.431 -7.405 11.113 1.00 0.00 H new ATOM 0 HB2 LYS A 52 -3.504 -5.783 13.664 1.00 0.00 H new ATOM 0 HB3 LYS A 52 -4.251 -7.334 13.333 1.00 0.00 H new ATOM 0 HG2 LYS A 52 -2.309 -8.522 13.714 1.00 0.00 H new ATOM 0 HG3 LYS A 52 -1.267 -7.216 13.183 1.00 0.00 H new ATOM 0 HD2 LYS A 52 -2.360 -6.034 15.370 1.00 0.00 H new ATOM 0 HD3 LYS A 52 -2.480 -7.709 15.870 1.00 0.00 H new ATOM 0 HE2 LYS A 52 -0.092 -8.049 15.586 1.00 0.00 H new ATOM 0 HE3 LYS A 52 0.096 -6.489 14.810 1.00 0.00 H new ATOM 0 HZ1 LYS A 52 0.794 -6.413 17.114 1.00 0.00 H new ATOM 0 HZ2 LYS A 52 -0.557 -5.410 16.885 1.00 0.00 H new ATOM 0 HZ3 LYS A 52 -0.740 -6.922 17.636 1.00 0.00 H new ATOM 685 N CYS A 53 -4.233 -4.294 11.911 1.00 0.00 N ATOM 686 CA CYS A 53 -5.143 -3.202 11.592 1.00 0.00 C ATOM 687 C CYS A 53 -5.346 -2.291 12.799 1.00 0.00 C ATOM 688 O CYS A 53 -6.159 -2.576 13.678 1.00 0.00 O ATOM 689 CB CYS A 53 -6.492 -3.755 11.125 1.00 0.00 C ATOM 690 SG CYS A 53 -7.880 -2.591 11.316 1.00 0.00 S ATOM 0 H CYS A 53 -3.620 -4.112 12.705 1.00 0.00 H new ATOM 0 HA CYS A 53 -4.699 -2.616 10.788 1.00 0.00 H new ATOM 0 HB2 CYS A 53 -6.412 -4.039 10.076 1.00 0.00 H new ATOM 0 HB3 CYS A 53 -6.714 -4.663 11.685 1.00 0.00 H new ATOM 694 N THR A 54 -4.600 -1.190 12.834 1.00 0.00 N ATOM 695 CA THR A 54 -4.696 -0.237 13.933 1.00 0.00 C ATOM 696 C THR A 54 -6.118 -0.169 14.478 1.00 0.00 C ATOM 697 O THR A 54 -6.323 -0.044 15.686 1.00 0.00 O ATOM 698 CB THR A 54 -4.258 1.173 13.492 1.00 0.00 C ATOM 699 OG1 THR A 54 -3.025 1.523 14.129 1.00 0.00 O ATOM 700 CG2 THR A 54 -5.324 2.203 13.837 1.00 0.00 C ATOM 0 H THR A 54 -3.923 -0.937 12.114 1.00 0.00 H new ATOM 0 HA THR A 54 -4.026 -0.589 14.718 1.00 0.00 H new ATOM 0 HB THR A 54 -4.119 1.166 12.411 1.00 0.00 H new ATOM 0 HG1 THR A 54 -3.207 2.107 14.894 1.00 0.00 H new ATOM 0 HG21 THR A 54 -4.993 3.191 13.516 1.00 0.00 H new ATOM 0 HG22 THR A 54 -6.254 1.949 13.328 1.00 0.00 H new ATOM 0 HG23 THR A 54 -5.490 2.208 14.914 1.00 0.00 H new ATOM 708 N ALA A 55 -7.095 -0.251 13.582 1.00 0.00 N ATOM 709 CA ALA A 55 -8.498 -0.201 13.975 1.00 0.00 C ATOM 710 C ALA A 55 -8.814 -1.265 15.020 1.00 0.00 C ATOM 711 O ALA A 55 -8.963 -0.963 16.204 1.00 0.00 O ATOM 712 CB ALA A 55 -9.394 -0.373 12.757 1.00 0.00 C ATOM 0 H ALA A 55 -6.941 -0.352 12.579 1.00 0.00 H new ATOM 0 HA ALA A 55 -8.690 0.776 14.419 1.00 0.00 H new ATOM 0 HB1 ALA A 55 -10.439 -0.334 13.065 1.00 0.00 H new ATOM 0 HB2 ALA A 55 -9.196 0.427 12.044 1.00 0.00 H new ATOM 0 HB3 ALA A 55 -9.190 -1.336 12.288 1.00 0.00 H new ATOM 718 N CYS A 56 -8.915 -2.513 14.576 1.00 0.00 N ATOM 719 CA CYS A 56 -9.214 -3.624 15.472 1.00 0.00 C ATOM 720 C CYS A 56 -8.030 -4.581 15.566 1.00 0.00 C ATOM 721 O CYS A 56 -7.860 -5.277 16.568 1.00 0.00 O ATOM 722 CB CYS A 56 -10.455 -4.377 14.988 1.00 0.00 C ATOM 723 SG CYS A 56 -10.324 -5.009 13.285 1.00 0.00 S ATOM 0 H CYS A 56 -8.794 -2.781 13.599 1.00 0.00 H new ATOM 0 HA CYS A 56 -9.408 -3.216 16.464 1.00 0.00 H new ATOM 0 HB2 CYS A 56 -10.645 -5.213 15.661 1.00 0.00 H new ATOM 0 HB3 CYS A 56 -11.318 -3.714 15.053 1.00 0.00 H new ATOM 727 N GLN A 57 -7.213 -4.610 14.517 1.00 0.00 N ATOM 728 CA GLN A 57 -6.046 -5.481 14.482 1.00 0.00 C ATOM 729 C GLN A 57 -6.428 -6.886 14.029 1.00 0.00 C ATOM 730 O GLN A 57 -6.756 -7.744 14.846 1.00 0.00 O ATOM 731 CB GLN A 57 -5.385 -5.540 15.861 1.00 0.00 C ATOM 732 CG GLN A 57 -5.408 -4.214 16.604 1.00 0.00 C ATOM 733 CD GLN A 57 -4.044 -3.817 17.134 1.00 0.00 C ATOM 734 OE1 GLN A 57 -3.024 -3.941 16.293 1.00 0.00 O flip ATOM 735 NE2 GLN A 57 -3.909 -3.405 18.286 1.00 0.00 N flip ATOM 0 H GLN A 57 -7.339 -4.040 13.681 1.00 0.00 H new ATOM 0 HA GLN A 57 -5.338 -5.067 13.764 1.00 0.00 H new ATOM 0 HB2 GLN A 57 -5.890 -6.294 16.465 1.00 0.00 H new ATOM 0 HB3 GLN A 57 -4.351 -5.864 15.745 1.00 0.00 H new ATOM 0 HG2 GLN A 57 -5.775 -3.434 15.936 1.00 0.00 H new ATOM 0 HG3 GLN A 57 -6.111 -4.280 17.434 1.00 0.00 H new ATOM 0 HE21 GLN A 57 -4.721 -3.326 18.898 1.00 0.00 H new ATOM 0 HE22 GLN A 57 -2.985 -3.143 18.629 1.00 0.00 H new ATOM 742 N GLU A 58 -6.383 -7.112 12.720 1.00 0.00 N ATOM 743 CA GLU A 58 -6.726 -8.413 12.157 1.00 0.00 C ATOM 744 C GLU A 58 -5.627 -8.909 11.222 1.00 0.00 C ATOM 745 O GLU A 58 -4.882 -9.830 11.557 1.00 0.00 O ATOM 746 CB GLU A 58 -8.055 -8.332 11.402 1.00 0.00 C ATOM 747 CG GLU A 58 -8.261 -9.465 10.410 1.00 0.00 C ATOM 748 CD GLU A 58 -8.509 -10.797 11.090 1.00 0.00 C ATOM 749 OE1 GLU A 58 -8.193 -10.920 12.291 1.00 0.00 O ATOM 750 OE2 GLU A 58 -9.021 -11.718 10.418 1.00 0.00 O ATOM 0 H GLU A 58 -6.113 -6.412 12.030 1.00 0.00 H new ATOM 0 HA GLU A 58 -6.826 -9.121 12.980 1.00 0.00 H new ATOM 0 HB2 GLU A 58 -8.873 -8.337 12.122 1.00 0.00 H new ATOM 0 HB3 GLU A 58 -8.104 -7.382 10.871 1.00 0.00 H new ATOM 0 HG2 GLU A 58 -9.106 -9.228 9.764 1.00 0.00 H new ATOM 0 HG3 GLU A 58 -7.383 -9.546 9.769 1.00 0.00 H new ATOM 755 N SER A 59 -5.532 -8.292 10.049 1.00 0.00 N ATOM 756 CA SER A 59 -4.527 -8.673 9.064 1.00 0.00 C ATOM 757 C SER A 59 -4.505 -7.686 7.901 1.00 0.00 C ATOM 758 O SER A 59 -5.553 -7.278 7.399 1.00 0.00 O ATOM 759 CB SER A 59 -4.802 -10.085 8.544 1.00 0.00 C ATOM 760 OG SER A 59 -5.963 -10.113 7.733 1.00 0.00 O ATOM 0 H SER A 59 -6.139 -7.526 9.757 1.00 0.00 H new ATOM 0 HA SER A 59 -3.552 -8.656 9.551 1.00 0.00 H new ATOM 0 HB2 SER A 59 -3.945 -10.438 7.970 1.00 0.00 H new ATOM 0 HB3 SER A 59 -4.925 -10.768 9.385 1.00 0.00 H new ATOM 0 HG SER A 59 -6.116 -11.026 7.412 1.00 0.00 H new ATOM 765 N ILE A 60 -3.304 -7.307 7.478 1.00 0.00 N ATOM 766 CA ILE A 60 -3.144 -6.368 6.374 1.00 0.00 C ATOM 767 C ILE A 60 -2.061 -6.835 5.408 1.00 0.00 C ATOM 768 O ILE A 60 -0.894 -6.965 5.782 1.00 0.00 O ATOM 769 CB ILE A 60 -2.792 -4.957 6.880 1.00 0.00 C ATOM 770 CG1 ILE A 60 -3.255 -4.781 8.328 1.00 0.00 C ATOM 771 CG2 ILE A 60 -3.421 -3.901 5.986 1.00 0.00 C ATOM 772 CD1 ILE A 60 -2.730 -3.522 8.982 1.00 0.00 C ATOM 0 H ILE A 60 -2.427 -7.636 7.883 1.00 0.00 H new ATOM 0 HA ILE A 60 -4.100 -6.329 5.853 1.00 0.00 H new ATOM 0 HB ILE A 60 -1.709 -4.835 6.846 1.00 0.00 H new ATOM 0 HG12 ILE A 60 -4.345 -4.766 8.353 1.00 0.00 H new ATOM 0 HG13 ILE A 60 -2.934 -5.644 8.911 1.00 0.00 H new ATOM 0 HG21 ILE A 60 -3.163 -2.909 6.357 1.00 0.00 H new ATOM 0 HG22 ILE A 60 -3.047 -4.016 4.968 1.00 0.00 H new ATOM 0 HG23 ILE A 60 -4.505 -4.019 5.990 1.00 0.00 H new ATOM 0 HD11 ILE A 60 -3.098 -3.463 10.006 1.00 0.00 H new ATOM 0 HD12 ILE A 60 -1.640 -3.543 8.989 1.00 0.00 H new ATOM 0 HD13 ILE A 60 -3.073 -2.651 8.423 1.00 0.00 H new ATOM 783 N VAL A 61 -2.453 -7.084 4.163 1.00 0.00 N ATOM 784 CA VAL A 61 -1.514 -7.533 3.141 1.00 0.00 C ATOM 785 C VAL A 61 -1.785 -6.849 1.806 1.00 0.00 C ATOM 786 O VAL A 61 -2.930 -6.764 1.361 1.00 0.00 O ATOM 787 CB VAL A 61 -1.585 -9.060 2.947 1.00 0.00 C ATOM 788 CG1 VAL A 61 -0.678 -9.496 1.805 1.00 0.00 C ATOM 789 CG2 VAL A 61 -1.216 -9.778 4.236 1.00 0.00 C ATOM 0 H VAL A 61 -3.414 -6.983 3.837 1.00 0.00 H new ATOM 0 HA VAL A 61 -0.516 -7.263 3.487 1.00 0.00 H new ATOM 0 HB VAL A 61 -2.609 -9.329 2.689 1.00 0.00 H new ATOM 0 HG11 VAL A 61 -0.741 -10.577 1.683 1.00 0.00 H new ATOM 0 HG12 VAL A 61 -0.993 -9.008 0.883 1.00 0.00 H new ATOM 0 HG13 VAL A 61 0.351 -9.216 2.030 1.00 0.00 H new ATOM 0 HG21 VAL A 61 -1.271 -10.855 4.081 1.00 0.00 H new ATOM 0 HG22 VAL A 61 -0.202 -9.505 4.527 1.00 0.00 H new ATOM 0 HG23 VAL A 61 -1.910 -9.489 5.025 1.00 0.00 H new ATOM 799 N LYS A 62 -0.724 -6.363 1.171 1.00 0.00 N ATOM 800 CA LYS A 62 -0.845 -5.686 -0.115 1.00 0.00 C ATOM 801 C LYS A 62 -1.553 -6.576 -1.133 1.00 0.00 C ATOM 802 O LYS A 62 -2.338 -6.096 -1.950 1.00 0.00 O ATOM 803 CB LYS A 62 0.537 -5.292 -0.639 1.00 0.00 C ATOM 804 CG LYS A 62 1.579 -6.388 -0.493 1.00 0.00 C ATOM 805 CD LYS A 62 2.887 -6.008 -1.167 1.00 0.00 C ATOM 806 CE LYS A 62 4.084 -6.566 -0.414 1.00 0.00 C ATOM 807 NZ LYS A 62 4.537 -7.868 -0.978 1.00 0.00 N ATOM 0 H LYS A 62 0.230 -6.425 1.526 1.00 0.00 H new ATOM 0 HA LYS A 62 -1.441 -4.785 0.031 1.00 0.00 H new ATOM 0 HB2 LYS A 62 0.453 -5.020 -1.691 1.00 0.00 H new ATOM 0 HB3 LYS A 62 0.879 -4.404 -0.106 1.00 0.00 H new ATOM 0 HG2 LYS A 62 1.757 -6.583 0.564 1.00 0.00 H new ATOM 0 HG3 LYS A 62 1.199 -7.312 -0.928 1.00 0.00 H new ATOM 0 HD2 LYS A 62 2.893 -6.383 -2.190 1.00 0.00 H new ATOM 0 HD3 LYS A 62 2.966 -4.922 -1.225 1.00 0.00 H new ATOM 0 HE2 LYS A 62 4.904 -5.849 -0.453 1.00 0.00 H new ATOM 0 HE3 LYS A 62 3.824 -6.696 0.636 1.00 0.00 H new ATOM 0 HZ1 LYS A 62 5.355 -8.215 -0.437 1.00 0.00 H new ATOM 0 HZ2 LYS A 62 3.763 -8.560 -0.918 1.00 0.00 H new ATOM 0 HZ3 LYS A 62 4.810 -7.739 -1.973 1.00 0.00 H new ATOM 817 N ASP A 63 -1.269 -7.873 -1.076 1.00 0.00 N ATOM 818 CA ASP A 63 -1.879 -8.829 -1.992 1.00 0.00 C ATOM 819 C ASP A 63 -3.375 -8.962 -1.721 1.00 0.00 C ATOM 820 O ASP A 63 -4.184 -9.008 -2.648 1.00 0.00 O ATOM 821 CB ASP A 63 -1.202 -10.194 -1.864 1.00 0.00 C ATOM 822 CG ASP A 63 -1.411 -11.061 -3.089 1.00 0.00 C ATOM 823 OD1 ASP A 63 -2.162 -10.640 -3.993 1.00 0.00 O ATOM 824 OD2 ASP A 63 -0.823 -12.161 -3.145 1.00 0.00 O ATOM 0 H ASP A 63 -0.621 -8.286 -0.405 1.00 0.00 H new ATOM 0 HA ASP A 63 -1.743 -8.459 -3.008 1.00 0.00 H new ATOM 0 HB2 ASP A 63 -0.134 -10.052 -1.701 1.00 0.00 H new ATOM 0 HB3 ASP A 63 -1.593 -10.709 -0.987 1.00 0.00 H new ATOM 828 N LYS A 64 -3.736 -9.024 -0.443 1.00 0.00 N ATOM 829 CA LYS A 64 -5.134 -9.151 -0.049 1.00 0.00 C ATOM 830 C LYS A 64 -5.805 -7.784 0.026 1.00 0.00 C ATOM 831 O LYS A 64 -6.996 -7.681 0.322 1.00 0.00 O ATOM 832 CB LYS A 64 -5.241 -9.858 1.305 1.00 0.00 C ATOM 833 CG LYS A 64 -4.337 -11.073 1.429 1.00 0.00 C ATOM 834 CD LYS A 64 -4.646 -12.109 0.361 1.00 0.00 C ATOM 835 CE LYS A 64 -3.936 -13.425 0.639 1.00 0.00 C ATOM 836 NZ LYS A 64 -4.621 -14.574 -0.014 1.00 0.00 N ATOM 0 H LYS A 64 -3.080 -8.988 0.337 1.00 0.00 H new ATOM 0 HA LYS A 64 -5.646 -9.746 -0.805 1.00 0.00 H new ATOM 0 HB2 LYS A 64 -4.994 -9.150 2.096 1.00 0.00 H new ATOM 0 HB3 LYS A 64 -6.274 -10.166 1.464 1.00 0.00 H new ATOM 0 HG2 LYS A 64 -3.295 -10.763 1.346 1.00 0.00 H new ATOM 0 HG3 LYS A 64 -4.459 -11.519 2.416 1.00 0.00 H new ATOM 0 HD2 LYS A 64 -5.722 -12.277 0.316 1.00 0.00 H new ATOM 0 HD3 LYS A 64 -4.342 -11.729 -0.614 1.00 0.00 H new ATOM 0 HE2 LYS A 64 -2.908 -13.365 0.282 1.00 0.00 H new ATOM 0 HE3 LYS A 64 -3.891 -13.593 1.715 1.00 0.00 H new ATOM 0 HZ1 LYS A 64 -4.106 -15.452 0.200 1.00 0.00 H new ATOM 0 HZ2 LYS A 64 -5.594 -14.647 0.345 1.00 0.00 H new ATOM 0 HZ3 LYS A 64 -4.642 -14.427 -1.043 1.00 0.00 H new ATOM 846 N VAL A 65 -5.034 -6.736 -0.247 1.00 0.00 N ATOM 847 CA VAL A 65 -5.556 -5.374 -0.213 1.00 0.00 C ATOM 848 C VAL A 65 -6.066 -4.947 -1.585 1.00 0.00 C ATOM 849 O VAL A 65 -5.514 -5.339 -2.614 1.00 0.00 O ATOM 850 CB VAL A 65 -4.484 -4.375 0.259 1.00 0.00 C ATOM 851 CG1 VAL A 65 -4.297 -3.267 -0.767 1.00 0.00 C ATOM 852 CG2 VAL A 65 -4.854 -3.798 1.616 1.00 0.00 C ATOM 0 H VAL A 65 -4.047 -6.804 -0.494 1.00 0.00 H new ATOM 0 HA VAL A 65 -6.384 -5.369 0.496 1.00 0.00 H new ATOM 0 HB VAL A 65 -3.538 -4.906 0.361 1.00 0.00 H new ATOM 0 HG11 VAL A 65 -3.535 -2.571 -0.416 1.00 0.00 H new ATOM 0 HG12 VAL A 65 -3.983 -3.700 -1.717 1.00 0.00 H new ATOM 0 HG13 VAL A 65 -5.239 -2.736 -0.904 1.00 0.00 H new ATOM 0 HG21 VAL A 65 -4.085 -3.094 1.934 1.00 0.00 H new ATOM 0 HG22 VAL A 65 -5.811 -3.282 1.543 1.00 0.00 H new ATOM 0 HG23 VAL A 65 -4.932 -4.604 2.345 1.00 0.00 H new ATOM 862 N PHE A 66 -7.121 -4.140 -1.592 1.00 0.00 N ATOM 863 CA PHE A 66 -7.706 -3.659 -2.839 1.00 0.00 C ATOM 864 C PHE A 66 -8.521 -2.390 -2.604 1.00 0.00 C ATOM 865 O PHE A 66 -9.747 -2.437 -2.680 1.00 0.00 O ATOM 866 CB PHE A 66 -8.595 -4.739 -3.460 1.00 0.00 C ATOM 867 CG PHE A 66 -9.124 -5.730 -2.462 1.00 0.00 C ATOM 868 CD1 PHE A 66 -10.282 -5.464 -1.750 1.00 0.00 C ATOM 869 CD2 PHE A 66 -8.461 -6.925 -2.235 1.00 0.00 C ATOM 870 CE1 PHE A 66 -10.769 -6.373 -0.830 1.00 0.00 C ATOM 871 CE2 PHE A 66 -8.944 -7.838 -1.316 1.00 0.00 C ATOM 872 CZ PHE A 66 -10.100 -7.563 -0.614 1.00 0.00 C ATOM 0 H PHE A 66 -7.589 -3.805 -0.750 1.00 0.00 H new ATOM 0 HA PHE A 66 -6.892 -3.427 -3.526 1.00 0.00 H new ATOM 0 HB2 PHE A 66 -9.435 -4.261 -3.965 1.00 0.00 H new ATOM 0 HB3 PHE A 66 -8.026 -5.272 -4.222 1.00 0.00 H new ATOM 0 HD1 PHE A 66 -10.810 -4.536 -1.916 1.00 0.00 H new ATOM 0 HD2 PHE A 66 -7.556 -7.146 -2.782 1.00 0.00 H new ATOM 0 HE1 PHE A 66 -11.672 -6.154 -0.280 1.00 0.00 H new ATOM 0 HE2 PHE A 66 -8.417 -8.766 -1.148 1.00 0.00 H new ATOM 0 HZ PHE A 66 -10.481 -8.276 0.102 1.00 0.00 H new TER 881 PHE A 66 HETATM 882 ZN ZN A 201 -3.319 7.337 7.496 1.00 0.00 ZN HETATM 883 ZN ZN A 401 -9.942 -3.686 11.582 1.00 0.00 ZN