USER MOD reduce.3.24.130724 H: found=0, std=0, add=318, rem=0, adj=17 USER MOD reduce.3.24.130724 removed 315 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 31 HIS HE2 : A 31 HIS NE2 : A 201 ZNZN :(H bumps) USER MOD NoAdj-H: A 35 HIS HE2 : A 35 HIS NE2 : A 201 ZNZN :(H bumps) USER MOD Set 1.1: A 39 LYS NZ :NH3+ -149:sc= 0.498 (180deg=-0.0063) USER MOD Set 1.2: A 41 SER OG : rot 124:sc= -0.328 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 64:sc= 0.218 USER MOD Single : A 8 THR OG1 : rot 180:sc= 0 USER MOD Single : A 10 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD Single : A 14 LYS NZ :NH3+ 177:sc= -0.644 (180deg=-0.667) USER MOD Single : A 16 ASN : amide:sc= -0.114 K(o=-0.11,f=-1.5!) USER MOD Single : A 20 LYS NZ :NH3+ 157:sc= -0.848 (180deg=-1.74) USER MOD Single : A 23 THR OG1 : rot -52:sc= 0.718 USER MOD Single : A 24 GLN : amide:sc= -0.0017 X(o=-0.0017,f=-0.29) USER MOD Single : A 25 ASN :FLIP amide:sc= -0.644 F(o=-1.8!,f=-0.64) USER MOD Single : A 26 SER OG : rot 180:sc= 0 USER MOD Single : A 27 HIS :FLIP no HD1:sc= -0.804 F(o=-1.8!,f=-0.8) USER MOD Single : A 36 THR OG1 : rot 180:sc= 0 USER MOD Single : A 44 SER OG : rot 180:sc= -0.0533 USER MOD Single : A 45 SER OG : rot 33:sc= 0.882 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -30.540 12.062 -15.730 1.00 0.00 N ATOM 2 CA GLY A 1 -30.734 11.259 -14.537 1.00 0.00 C ATOM 3 C GLY A 1 -31.085 9.820 -14.857 1.00 0.00 C ATOM 4 O GLY A 1 -32.233 9.509 -15.172 1.00 0.00 O ATOM 0 H1 GLY A 1 -30.302 13.037 -15.457 1.00 0.00 H new ATOM 0 H2 GLY A 1 -29.764 11.662 -16.296 1.00 0.00 H new ATOM 0 H3 GLY A 1 -31.414 12.064 -16.293 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -29.826 11.283 -13.935 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -31.528 11.698 -13.933 1.00 0.00 H new ATOM 8 N SER A 2 -30.093 8.939 -14.778 1.00 0.00 N ATOM 9 CA SER A 2 -30.301 7.525 -15.068 1.00 0.00 C ATOM 10 C SER A 2 -30.277 6.699 -13.785 1.00 0.00 C ATOM 11 O SER A 2 -29.993 7.216 -12.705 1.00 0.00 O ATOM 12 CB SER A 2 -29.230 7.018 -16.035 1.00 0.00 C ATOM 13 OG SER A 2 -29.408 7.569 -17.328 1.00 0.00 O ATOM 0 H SER A 2 -29.137 9.179 -14.516 1.00 0.00 H new ATOM 0 HA SER A 2 -31.281 7.414 -15.533 1.00 0.00 H new ATOM 0 HB2 SER A 2 -28.242 7.280 -15.658 1.00 0.00 H new ATOM 0 HB3 SER A 2 -29.272 5.930 -16.091 1.00 0.00 H new ATOM 0 HG SER A 2 -28.710 7.231 -17.927 1.00 0.00 H new ATOM 19 N SER A 3 -30.578 5.410 -13.913 1.00 0.00 N ATOM 20 CA SER A 3 -30.596 4.512 -12.765 1.00 0.00 C ATOM 21 C SER A 3 -29.221 3.889 -12.542 1.00 0.00 C ATOM 22 O SER A 3 -28.622 4.044 -11.478 1.00 0.00 O ATOM 23 CB SER A 3 -31.639 3.411 -12.968 1.00 0.00 C ATOM 24 OG SER A 3 -31.542 2.424 -11.956 1.00 0.00 O ATOM 0 H SER A 3 -30.813 4.965 -14.800 1.00 0.00 H new ATOM 0 HA SER A 3 -30.860 5.095 -11.883 1.00 0.00 H new ATOM 0 HB2 SER A 3 -32.638 3.847 -12.961 1.00 0.00 H new ATOM 0 HB3 SER A 3 -31.499 2.949 -13.945 1.00 0.00 H new ATOM 0 HG SER A 3 -32.220 1.733 -12.107 1.00 0.00 H new ATOM 30 N GLY A 4 -28.726 3.183 -13.554 1.00 0.00 N ATOM 31 CA GLY A 4 -27.425 2.547 -13.449 1.00 0.00 C ATOM 32 C GLY A 4 -27.326 1.626 -12.249 1.00 0.00 C ATOM 33 O GLY A 4 -28.268 0.898 -11.937 1.00 0.00 O ATOM 0 H GLY A 4 -29.202 3.040 -14.445 1.00 0.00 H new ATOM 0 HA2 GLY A 4 -27.228 1.978 -14.357 1.00 0.00 H new ATOM 0 HA3 GLY A 4 -26.653 3.314 -13.379 1.00 0.00 H new ATOM 37 N SER A 5 -26.180 1.657 -11.576 1.00 0.00 N ATOM 38 CA SER A 5 -25.958 0.814 -10.407 1.00 0.00 C ATOM 39 C SER A 5 -26.184 -0.656 -10.746 1.00 0.00 C ATOM 40 O SER A 5 -26.763 -1.405 -9.959 1.00 0.00 O ATOM 41 CB SER A 5 -26.887 1.234 -9.265 1.00 0.00 C ATOM 42 OG SER A 5 -26.335 2.313 -8.530 1.00 0.00 O ATOM 0 H SER A 5 -25.392 2.256 -11.820 1.00 0.00 H new ATOM 0 HA SER A 5 -24.923 0.941 -10.090 1.00 0.00 H new ATOM 0 HB2 SER A 5 -27.857 1.523 -9.669 1.00 0.00 H new ATOM 0 HB3 SER A 5 -27.058 0.387 -8.601 1.00 0.00 H new ATOM 0 HG SER A 5 -26.948 2.564 -7.807 1.00 0.00 H new ATOM 48 N SER A 6 -25.722 -1.063 -11.924 1.00 0.00 N ATOM 49 CA SER A 6 -25.876 -2.442 -12.371 1.00 0.00 C ATOM 50 C SER A 6 -24.550 -3.000 -12.879 1.00 0.00 C ATOM 51 O SER A 6 -23.829 -2.337 -13.624 1.00 0.00 O ATOM 52 CB SER A 6 -26.934 -2.528 -13.473 1.00 0.00 C ATOM 53 OG SER A 6 -28.163 -1.967 -13.045 1.00 0.00 O ATOM 0 H SER A 6 -25.238 -0.457 -12.586 1.00 0.00 H new ATOM 0 HA SER A 6 -26.199 -3.040 -11.519 1.00 0.00 H new ATOM 0 HB2 SER A 6 -26.581 -2.004 -14.362 1.00 0.00 H new ATOM 0 HB3 SER A 6 -27.085 -3.570 -13.756 1.00 0.00 H new ATOM 0 HG SER A 6 -28.044 -1.010 -12.874 1.00 0.00 H new ATOM 59 N GLY A 7 -24.235 -4.225 -12.471 1.00 0.00 N ATOM 60 CA GLY A 7 -22.997 -4.853 -12.893 1.00 0.00 C ATOM 61 C GLY A 7 -21.780 -4.005 -12.578 1.00 0.00 C ATOM 62 O GLY A 7 -21.000 -3.669 -13.469 1.00 0.00 O ATOM 0 H GLY A 7 -24.816 -4.794 -11.855 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -22.898 -5.821 -12.402 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -23.036 -5.042 -13.966 1.00 0.00 H new ATOM 66 N THR A 8 -21.617 -3.657 -11.305 1.00 0.00 N ATOM 67 CA THR A 8 -20.489 -2.841 -10.875 1.00 0.00 C ATOM 68 C THR A 8 -20.357 -2.843 -9.356 1.00 0.00 C ATOM 69 O THR A 8 -21.354 -2.880 -8.636 1.00 0.00 O ATOM 70 CB THR A 8 -20.628 -1.387 -11.364 1.00 0.00 C ATOM 71 OG1 THR A 8 -19.465 -0.635 -11.002 1.00 0.00 O ATOM 72 CG2 THR A 8 -21.867 -0.732 -10.772 1.00 0.00 C ATOM 0 H THR A 8 -22.252 -3.928 -10.554 1.00 0.00 H new ATOM 0 HA THR A 8 -19.595 -3.281 -11.316 1.00 0.00 H new ATOM 0 HB THR A 8 -20.728 -1.400 -12.449 1.00 0.00 H new ATOM 0 HG1 THR A 8 -19.561 0.288 -11.318 1.00 0.00 H new ATOM 0 HG21 THR A 8 -21.943 0.294 -11.132 1.00 0.00 H new ATOM 0 HG22 THR A 8 -22.753 -1.290 -11.075 1.00 0.00 H new ATOM 0 HG23 THR A 8 -21.793 -0.730 -9.684 1.00 0.00 H new ATOM 80 N GLY A 9 -19.118 -2.802 -8.874 1.00 0.00 N ATOM 81 CA GLY A 9 -18.879 -2.800 -7.443 1.00 0.00 C ATOM 82 C GLY A 9 -18.751 -4.199 -6.874 1.00 0.00 C ATOM 83 O GLY A 9 -19.500 -4.582 -5.975 1.00 0.00 O ATOM 0 H GLY A 9 -18.276 -2.770 -9.449 1.00 0.00 H new ATOM 0 HA2 GLY A 9 -17.968 -2.240 -7.231 1.00 0.00 H new ATOM 0 HA3 GLY A 9 -19.696 -2.281 -6.942 1.00 0.00 H new ATOM 87 N LYS A 10 -17.802 -4.965 -7.400 1.00 0.00 N ATOM 88 CA LYS A 10 -17.578 -6.331 -6.940 1.00 0.00 C ATOM 89 C LYS A 10 -16.101 -6.569 -6.641 1.00 0.00 C ATOM 90 O LYS A 10 -15.659 -7.711 -6.515 1.00 0.00 O ATOM 91 CB LYS A 10 -18.064 -7.331 -7.991 1.00 0.00 C ATOM 92 CG LYS A 10 -17.541 -7.048 -9.388 1.00 0.00 C ATOM 93 CD LYS A 10 -16.198 -7.718 -9.627 1.00 0.00 C ATOM 94 CE LYS A 10 -15.675 -7.435 -11.027 1.00 0.00 C ATOM 95 NZ LYS A 10 -16.341 -8.287 -12.051 1.00 0.00 N ATOM 0 H LYS A 10 -17.175 -4.663 -8.146 1.00 0.00 H new ATOM 0 HA LYS A 10 -18.145 -6.476 -6.020 1.00 0.00 H new ATOM 0 HB2 LYS A 10 -17.758 -8.334 -7.694 1.00 0.00 H new ATOM 0 HB3 LYS A 10 -19.154 -7.323 -8.012 1.00 0.00 H new ATOM 0 HG2 LYS A 10 -18.261 -7.401 -10.126 1.00 0.00 H new ATOM 0 HG3 LYS A 10 -17.442 -5.972 -9.529 1.00 0.00 H new ATOM 0 HD2 LYS A 10 -15.477 -7.364 -8.890 1.00 0.00 H new ATOM 0 HD3 LYS A 10 -16.297 -8.794 -9.485 1.00 0.00 H new ATOM 0 HE2 LYS A 10 -15.835 -6.384 -11.269 1.00 0.00 H new ATOM 0 HE3 LYS A 10 -14.599 -7.608 -11.055 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 -15.957 -8.064 -12.991 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 -16.167 -9.289 -11.835 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 -17.365 -8.104 -12.043 1.00 0.00 H new ATOM 109 N LYS A 11 -15.343 -5.484 -6.527 1.00 0.00 N ATOM 110 CA LYS A 11 -13.916 -5.574 -6.240 1.00 0.00 C ATOM 111 C LYS A 11 -13.676 -5.880 -4.765 1.00 0.00 C ATOM 112 O LYS A 11 -14.398 -5.412 -3.884 1.00 0.00 O ATOM 113 CB LYS A 11 -13.215 -4.268 -6.622 1.00 0.00 C ATOM 114 CG LYS A 11 -13.065 -4.074 -8.121 1.00 0.00 C ATOM 115 CD LYS A 11 -12.888 -2.608 -8.478 1.00 0.00 C ATOM 116 CE LYS A 11 -13.153 -2.358 -9.955 1.00 0.00 C ATOM 117 NZ LYS A 11 -12.873 -0.947 -10.338 1.00 0.00 N ATOM 0 H LYS A 11 -15.693 -4.531 -6.629 1.00 0.00 H new ATOM 0 HA LYS A 11 -13.502 -6.389 -6.834 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -13.777 -3.430 -6.210 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -12.228 -4.247 -6.161 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -12.207 -4.643 -8.478 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -13.944 -4.470 -8.630 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -13.567 -2.002 -7.878 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -11.875 -2.292 -8.230 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -12.534 -3.026 -10.553 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -14.192 -2.597 -10.183 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -13.066 -0.818 -11.352 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -13.482 -0.310 -9.786 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -11.875 -0.726 -10.144 1.00 0.00 H new ATOM 131 N PRO A 12 -12.637 -6.682 -4.487 1.00 0.00 N ATOM 132 CA PRO A 12 -12.277 -7.066 -3.119 1.00 0.00 C ATOM 133 C PRO A 12 -11.714 -5.897 -2.318 1.00 0.00 C ATOM 134 O PRO A 12 -12.141 -5.640 -1.192 1.00 0.00 O ATOM 135 CB PRO A 12 -11.206 -8.140 -3.322 1.00 0.00 C ATOM 136 CG PRO A 12 -10.615 -7.837 -4.656 1.00 0.00 C ATOM 137 CD PRO A 12 -11.735 -7.275 -5.488 1.00 0.00 C ATOM 0 HA PRO A 12 -13.142 -7.409 -2.551 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -10.452 -8.100 -2.536 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -11.639 -9.140 -3.298 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -9.798 -7.121 -4.567 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -10.203 -8.736 -5.113 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -11.375 -6.529 -6.196 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -12.233 -8.051 -6.069 1.00 0.00 H new ATOM 145 N TYR A 13 -10.755 -5.191 -2.906 1.00 0.00 N ATOM 146 CA TYR A 13 -10.132 -4.049 -2.246 1.00 0.00 C ATOM 147 C TYR A 13 -9.447 -3.140 -3.261 1.00 0.00 C ATOM 148 O TYR A 13 -8.397 -3.478 -3.807 1.00 0.00 O ATOM 149 CB TYR A 13 -9.117 -4.527 -1.205 1.00 0.00 C ATOM 150 CG TYR A 13 -9.655 -5.596 -0.282 1.00 0.00 C ATOM 151 CD1 TYR A 13 -10.370 -5.260 0.861 1.00 0.00 C ATOM 152 CD2 TYR A 13 -9.446 -6.943 -0.551 1.00 0.00 C ATOM 153 CE1 TYR A 13 -10.862 -6.234 1.708 1.00 0.00 C ATOM 154 CE2 TYR A 13 -9.936 -7.924 0.290 1.00 0.00 C ATOM 155 CZ TYR A 13 -10.643 -7.564 1.418 1.00 0.00 C ATOM 156 OH TYR A 13 -11.131 -8.538 2.259 1.00 0.00 O ATOM 0 H TYR A 13 -10.392 -5.389 -3.838 1.00 0.00 H new ATOM 0 HA TYR A 13 -10.915 -3.479 -1.746 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -8.236 -4.912 -1.719 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -8.791 -3.674 -0.609 1.00 0.00 H new ATOM 0 HD1 TYR A 13 -10.544 -4.219 1.091 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -8.891 -7.228 -1.433 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -11.415 -5.955 2.593 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -9.766 -8.967 0.065 1.00 0.00 H new ATOM 0 HH TYR A 13 -10.891 -9.422 1.910 1.00 0.00 H new ATOM 166 N LYS A 14 -10.049 -1.981 -3.509 1.00 0.00 N ATOM 167 CA LYS A 14 -9.499 -1.020 -4.456 1.00 0.00 C ATOM 168 C LYS A 14 -8.853 0.154 -3.727 1.00 0.00 C ATOM 169 O LYS A 14 -9.331 0.584 -2.677 1.00 0.00 O ATOM 170 CB LYS A 14 -10.597 -0.510 -5.393 1.00 0.00 C ATOM 171 CG LYS A 14 -10.138 0.604 -6.317 1.00 0.00 C ATOM 172 CD LYS A 14 -11.318 1.353 -6.916 1.00 0.00 C ATOM 173 CE LYS A 14 -10.859 2.529 -7.764 1.00 0.00 C ATOM 174 NZ LYS A 14 -10.553 3.726 -6.933 1.00 0.00 N ATOM 0 H LYS A 14 -10.919 -1.685 -3.066 1.00 0.00 H new ATOM 0 HA LYS A 14 -8.733 -1.526 -5.044 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -10.965 -1.341 -5.994 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -11.436 -0.153 -4.796 1.00 0.00 H new ATOM 0 HG2 LYS A 14 -9.507 1.300 -5.764 1.00 0.00 H new ATOM 0 HG3 LYS A 14 -9.527 0.186 -7.117 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -11.910 0.672 -7.527 1.00 0.00 H new ATOM 0 HD3 LYS A 14 -11.967 1.711 -6.117 1.00 0.00 H new ATOM 0 HE2 LYS A 14 -9.973 2.244 -8.331 1.00 0.00 H new ATOM 0 HE3 LYS A 14 -11.634 2.779 -8.489 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 -10.195 4.489 -7.542 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 -11.418 4.044 -6.451 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 -9.832 3.482 -6.225 1.00 0.00 H new ATOM 188 N CYS A 15 -7.766 0.669 -4.291 1.00 0.00 N ATOM 189 CA CYS A 15 -7.055 1.794 -3.695 1.00 0.00 C ATOM 190 C CYS A 15 -7.711 3.117 -4.079 1.00 0.00 C ATOM 191 O CYS A 15 -7.913 3.403 -5.259 1.00 0.00 O ATOM 192 CB CYS A 15 -5.591 1.791 -4.139 1.00 0.00 C ATOM 193 SG CYS A 15 -4.528 2.937 -3.202 1.00 0.00 S ATOM 0 H CYS A 15 -7.358 0.325 -5.160 1.00 0.00 H new ATOM 0 HA CYS A 15 -7.100 1.687 -2.611 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -5.194 0.781 -4.040 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -5.543 2.050 -5.197 1.00 0.00 H new ATOM 198 N ASN A 16 -8.042 3.921 -3.074 1.00 0.00 N ATOM 199 CA ASN A 16 -8.676 5.214 -3.306 1.00 0.00 C ATOM 200 C ASN A 16 -7.640 6.267 -3.687 1.00 0.00 C ATOM 201 O ASN A 16 -7.987 7.397 -4.029 1.00 0.00 O ATOM 202 CB ASN A 16 -9.440 5.662 -2.058 1.00 0.00 C ATOM 203 CG ASN A 16 -10.829 5.059 -1.983 1.00 0.00 C ATOM 204 OD1 ASN A 16 -11.450 4.775 -3.007 1.00 0.00 O ATOM 205 ND2 ASN A 16 -11.323 4.861 -0.766 1.00 0.00 N ATOM 0 H ASN A 16 -7.882 3.700 -2.091 1.00 0.00 H new ATOM 0 HA ASN A 16 -9.377 5.104 -4.133 1.00 0.00 H new ATOM 0 HB2 ASN A 16 -8.876 5.380 -1.169 1.00 0.00 H new ATOM 0 HB3 ASN A 16 -9.518 6.749 -2.054 1.00 0.00 H new ATOM 0 HD21 ASN A 16 -12.253 4.458 -0.652 1.00 0.00 H new ATOM 0 HD22 ASN A 16 -10.772 5.112 0.055 1.00 0.00 H new ATOM 212 N GLU A 17 -6.367 5.888 -3.625 1.00 0.00 N ATOM 213 CA GLU A 17 -5.281 6.800 -3.963 1.00 0.00 C ATOM 214 C GLU A 17 -5.006 6.785 -5.464 1.00 0.00 C ATOM 215 O GLU A 17 -4.939 7.835 -6.105 1.00 0.00 O ATOM 216 CB GLU A 17 -4.011 6.423 -3.197 1.00 0.00 C ATOM 217 CG GLU A 17 -4.156 6.530 -1.689 1.00 0.00 C ATOM 218 CD GLU A 17 -4.291 7.964 -1.216 1.00 0.00 C ATOM 219 OE1 GLU A 17 -3.522 8.823 -1.697 1.00 0.00 O ATOM 220 OE2 GLU A 17 -5.166 8.228 -0.364 1.00 0.00 O ATOM 0 H GLU A 17 -6.063 4.956 -3.344 1.00 0.00 H new ATOM 0 HA GLU A 17 -5.584 7.807 -3.676 1.00 0.00 H new ATOM 0 HB2 GLU A 17 -3.731 5.402 -3.455 1.00 0.00 H new ATOM 0 HB3 GLU A 17 -3.195 7.069 -3.522 1.00 0.00 H new ATOM 0 HG2 GLU A 17 -5.031 5.963 -1.371 1.00 0.00 H new ATOM 0 HG3 GLU A 17 -3.289 6.074 -1.211 1.00 0.00 H new ATOM 227 N CYS A 18 -4.848 5.588 -6.019 1.00 0.00 N ATOM 228 CA CYS A 18 -4.579 5.435 -7.444 1.00 0.00 C ATOM 229 C CYS A 18 -5.756 4.768 -8.150 1.00 0.00 C ATOM 230 O CYS A 18 -6.159 5.184 -9.236 1.00 0.00 O ATOM 231 CB CYS A 18 -3.308 4.611 -7.658 1.00 0.00 C ATOM 232 SG CYS A 18 -3.309 3.005 -6.799 1.00 0.00 S ATOM 0 H CYS A 18 -4.902 4.710 -5.503 1.00 0.00 H new ATOM 0 HA CYS A 18 -4.437 6.428 -7.871 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -3.175 4.439 -8.726 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -2.450 5.192 -7.319 1.00 0.00 H new ATOM 237 N GLY A 19 -6.303 3.729 -7.526 1.00 0.00 N ATOM 238 CA GLY A 19 -7.428 3.021 -8.109 1.00 0.00 C ATOM 239 C GLY A 19 -7.117 1.563 -8.380 1.00 0.00 C ATOM 240 O GLY A 19 -7.876 0.875 -9.064 1.00 0.00 O ATOM 0 H GLY A 19 -5.987 3.365 -6.627 1.00 0.00 H new ATOM 0 HA2 GLY A 19 -8.283 3.088 -7.437 1.00 0.00 H new ATOM 0 HA3 GLY A 19 -7.716 3.507 -9.041 1.00 0.00 H new ATOM 244 N LYS A 20 -5.998 1.088 -7.844 1.00 0.00 N ATOM 245 CA LYS A 20 -5.587 -0.298 -8.032 1.00 0.00 C ATOM 246 C LYS A 20 -6.571 -1.252 -7.363 1.00 0.00 C ATOM 247 O LYS A 20 -7.551 -0.823 -6.755 1.00 0.00 O ATOM 248 CB LYS A 20 -4.182 -0.516 -7.465 1.00 0.00 C ATOM 249 CG LYS A 20 -3.395 -1.596 -8.188 1.00 0.00 C ATOM 250 CD LYS A 20 -1.902 -1.320 -8.146 1.00 0.00 C ATOM 251 CE LYS A 20 -1.468 -0.426 -9.297 1.00 0.00 C ATOM 252 NZ LYS A 20 -1.932 0.978 -9.115 1.00 0.00 N ATOM 0 H LYS A 20 -5.359 1.643 -7.275 1.00 0.00 H new ATOM 0 HA LYS A 20 -5.576 -0.506 -9.102 1.00 0.00 H new ATOM 0 HB2 LYS A 20 -3.629 0.422 -7.517 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -4.262 -0.781 -6.411 1.00 0.00 H new ATOM 0 HG2 LYS A 20 -3.600 -2.564 -7.731 1.00 0.00 H new ATOM 0 HG3 LYS A 20 -3.726 -1.656 -9.225 1.00 0.00 H new ATOM 0 HD2 LYS A 20 -1.645 -0.846 -7.199 1.00 0.00 H new ATOM 0 HD3 LYS A 20 -1.355 -2.262 -8.189 1.00 0.00 H new ATOM 0 HE2 LYS A 20 -0.381 -0.441 -9.379 1.00 0.00 H new ATOM 0 HE3 LYS A 20 -1.864 -0.821 -10.233 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 -1.326 1.618 -9.666 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 -2.915 1.064 -9.443 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 -1.880 1.233 -8.108 1.00 0.00 H new ATOM 266 N VAL A 21 -6.301 -2.549 -7.477 1.00 0.00 N ATOM 267 CA VAL A 21 -7.162 -3.564 -6.881 1.00 0.00 C ATOM 268 C VAL A 21 -6.355 -4.785 -6.452 1.00 0.00 C ATOM 269 O VAL A 21 -5.409 -5.187 -7.129 1.00 0.00 O ATOM 270 CB VAL A 21 -8.265 -4.009 -7.859 1.00 0.00 C ATOM 271 CG1 VAL A 21 -9.234 -4.961 -7.173 1.00 0.00 C ATOM 272 CG2 VAL A 21 -8.999 -2.801 -8.420 1.00 0.00 C ATOM 0 H VAL A 21 -5.493 -2.921 -7.976 1.00 0.00 H new ATOM 0 HA VAL A 21 -7.626 -3.112 -6.004 1.00 0.00 H new ATOM 0 HB VAL A 21 -7.798 -4.539 -8.689 1.00 0.00 H new ATOM 0 HG11 VAL A 21 -10.007 -5.265 -7.879 1.00 0.00 H new ATOM 0 HG12 VAL A 21 -8.694 -5.841 -6.825 1.00 0.00 H new ATOM 0 HG13 VAL A 21 -9.696 -4.459 -6.323 1.00 0.00 H new ATOM 0 HG21 VAL A 21 -9.775 -3.134 -9.109 1.00 0.00 H new ATOM 0 HG22 VAL A 21 -9.455 -2.241 -7.604 1.00 0.00 H new ATOM 0 HG23 VAL A 21 -8.294 -2.161 -8.950 1.00 0.00 H new ATOM 282 N PHE A 22 -6.736 -5.371 -5.322 1.00 0.00 N ATOM 283 CA PHE A 22 -6.048 -6.547 -4.801 1.00 0.00 C ATOM 284 C PHE A 22 -7.036 -7.510 -4.149 1.00 0.00 C ATOM 285 O PHE A 22 -7.935 -7.096 -3.417 1.00 0.00 O ATOM 286 CB PHE A 22 -4.979 -6.131 -3.788 1.00 0.00 C ATOM 287 CG PHE A 22 -4.246 -4.878 -4.171 1.00 0.00 C ATOM 288 CD1 PHE A 22 -4.801 -3.632 -3.925 1.00 0.00 C ATOM 289 CD2 PHE A 22 -3.001 -4.944 -4.776 1.00 0.00 C ATOM 290 CE1 PHE A 22 -4.129 -2.477 -4.277 1.00 0.00 C ATOM 291 CE2 PHE A 22 -2.324 -3.793 -5.130 1.00 0.00 C ATOM 292 CZ PHE A 22 -2.888 -2.557 -4.879 1.00 0.00 C ATOM 0 H PHE A 22 -7.517 -5.051 -4.749 1.00 0.00 H new ATOM 0 HA PHE A 22 -5.568 -7.057 -5.636 1.00 0.00 H new ATOM 0 HB2 PHE A 22 -5.449 -5.985 -2.815 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -4.260 -6.943 -3.676 1.00 0.00 H new ATOM 0 HD1 PHE A 22 -5.770 -3.563 -3.453 1.00 0.00 H new ATOM 0 HD2 PHE A 22 -2.554 -5.907 -4.973 1.00 0.00 H new ATOM 0 HE1 PHE A 22 -4.574 -1.512 -4.082 1.00 0.00 H new ATOM 0 HE2 PHE A 22 -1.355 -3.859 -5.602 1.00 0.00 H new ATOM 0 HZ PHE A 22 -2.360 -1.655 -5.153 1.00 0.00 H new ATOM 302 N THR A 23 -6.862 -8.800 -4.420 1.00 0.00 N ATOM 303 CA THR A 23 -7.737 -9.823 -3.863 1.00 0.00 C ATOM 304 C THR A 23 -7.286 -10.231 -2.465 1.00 0.00 C ATOM 305 O THR A 23 -7.482 -11.372 -2.048 1.00 0.00 O ATOM 306 CB THR A 23 -7.782 -11.074 -4.760 1.00 0.00 C ATOM 307 OG1 THR A 23 -8.795 -11.974 -4.296 1.00 0.00 O ATOM 308 CG2 THR A 23 -6.435 -11.781 -4.770 1.00 0.00 C ATOM 0 H THR A 23 -6.122 -9.161 -5.022 1.00 0.00 H new ATOM 0 HA THR A 23 -8.735 -9.388 -3.808 1.00 0.00 H new ATOM 0 HB THR A 23 -8.016 -10.757 -5.776 1.00 0.00 H new ATOM 0 HG1 THR A 23 -8.667 -12.146 -3.340 1.00 0.00 H new ATOM 0 HG21 THR A 23 -6.491 -12.661 -5.410 1.00 0.00 H new ATOM 0 HG22 THR A 23 -5.671 -11.103 -5.151 1.00 0.00 H new ATOM 0 HG23 THR A 23 -6.176 -12.086 -3.756 1.00 0.00 H new ATOM 316 N GLN A 24 -6.681 -9.290 -1.746 1.00 0.00 N ATOM 317 CA GLN A 24 -6.202 -9.553 -0.394 1.00 0.00 C ATOM 318 C GLN A 24 -5.974 -8.250 0.366 1.00 0.00 C ATOM 319 O GLN A 24 -5.020 -7.522 0.096 1.00 0.00 O ATOM 320 CB GLN A 24 -4.907 -10.365 -0.438 1.00 0.00 C ATOM 321 CG GLN A 24 -5.091 -11.775 -0.976 1.00 0.00 C ATOM 322 CD GLN A 24 -3.892 -12.663 -0.707 1.00 0.00 C ATOM 323 OE1 GLN A 24 -3.388 -12.722 0.414 1.00 0.00 O ATOM 324 NE2 GLN A 24 -3.429 -13.361 -1.738 1.00 0.00 N ATOM 0 H GLN A 24 -6.511 -8.340 -2.077 1.00 0.00 H new ATOM 0 HA GLN A 24 -6.966 -10.129 0.129 1.00 0.00 H new ATOM 0 HB2 GLN A 24 -4.180 -9.840 -1.058 1.00 0.00 H new ATOM 0 HB3 GLN A 24 -4.488 -10.420 0.567 1.00 0.00 H new ATOM 0 HG2 GLN A 24 -5.977 -12.220 -0.523 1.00 0.00 H new ATOM 0 HG3 GLN A 24 -5.271 -11.729 -2.050 1.00 0.00 H new ATOM 0 HE21 GLN A 24 -3.878 -13.282 -2.650 1.00 0.00 H new ATOM 0 HE22 GLN A 24 -2.625 -13.976 -1.617 1.00 0.00 H new ATOM 333 N ASN A 25 -6.857 -7.963 1.316 1.00 0.00 N ATOM 334 CA ASN A 25 -6.752 -6.746 2.114 1.00 0.00 C ATOM 335 C ASN A 25 -5.296 -6.441 2.451 1.00 0.00 C ATOM 336 O ASN A 25 -4.883 -5.282 2.470 1.00 0.00 O ATOM 337 CB ASN A 25 -7.567 -6.885 3.402 1.00 0.00 C ATOM 338 CG ASN A 25 -7.187 -5.848 4.441 1.00 0.00 C ATOM 339 OD1 ASN A 25 -6.049 -6.055 5.094 1.00 0.00 O flip ATOM 340 ND2 ASN A 25 -7.907 -4.873 4.654 1.00 0.00 N flip ATOM 0 H ASN A 25 -7.653 -8.555 1.553 1.00 0.00 H new ATOM 0 HA ASN A 25 -7.151 -5.919 1.526 1.00 0.00 H new ATOM 0 HB2 ASN A 25 -8.628 -6.791 3.170 1.00 0.00 H new ATOM 0 HB3 ASN A 25 -7.419 -7.882 3.817 1.00 0.00 H new ATOM 0 HD21 ASN A 25 -8.773 -4.754 4.128 1.00 0.00 H new ATOM 0 HD22 ASN A 25 -7.638 -4.184 5.356 1.00 0.00 H new ATOM 347 N SER A 26 -4.523 -7.489 2.717 1.00 0.00 N ATOM 348 CA SER A 26 -3.114 -7.333 3.057 1.00 0.00 C ATOM 349 C SER A 26 -2.330 -6.769 1.876 1.00 0.00 C ATOM 350 O SER A 26 -1.489 -5.884 2.039 1.00 0.00 O ATOM 351 CB SER A 26 -2.519 -8.676 3.484 1.00 0.00 C ATOM 352 OG SER A 26 -2.934 -9.025 4.793 1.00 0.00 O ATOM 0 H SER A 26 -4.849 -8.455 2.704 1.00 0.00 H new ATOM 0 HA SER A 26 -3.041 -6.631 3.888 1.00 0.00 H new ATOM 0 HB2 SER A 26 -2.826 -9.452 2.783 1.00 0.00 H new ATOM 0 HB3 SER A 26 -1.431 -8.624 3.446 1.00 0.00 H new ATOM 0 HG SER A 26 -2.542 -9.888 5.041 1.00 0.00 H new ATOM 358 N HIS A 27 -2.611 -7.289 0.685 1.00 0.00 N ATOM 359 CA HIS A 27 -1.933 -6.838 -0.525 1.00 0.00 C ATOM 360 C HIS A 27 -2.168 -5.348 -0.756 1.00 0.00 C ATOM 361 O HIS A 27 -1.290 -4.639 -1.250 1.00 0.00 O ATOM 362 CB HIS A 27 -2.418 -7.636 -1.735 1.00 0.00 C ATOM 363 CG HIS A 27 -1.735 -8.959 -1.893 1.00 0.00 C ATOM 364 ND1 HIS A 27 -1.744 -10.060 -1.106 1.00 0.00 N flip ATOM 365 CD2 HIS A 27 -0.923 -9.264 -2.965 1.00 0.00 C flip ATOM 366 CE1 HIS A 27 -0.947 -11.001 -1.711 1.00 0.00 C flip ATOM 367 NE2 HIS A 27 -0.464 -10.495 -2.831 1.00 0.00 N flip ATOM 0 H HIS A 27 -3.303 -8.023 0.532 1.00 0.00 H new ATOM 0 HA HIS A 27 -0.863 -7.004 -0.395 1.00 0.00 H new ATOM 0 HB2 HIS A 27 -3.492 -7.799 -1.645 1.00 0.00 H new ATOM 0 HB3 HIS A 27 -2.260 -7.045 -2.637 1.00 0.00 H new ATOM 0 HD2 HIS A 27 -0.698 -8.600 -3.786 1.00 0.00 H new ATOM 0 HE1 HIS A 27 -0.748 -11.993 -1.333 1.00 0.00 H new ATOM 0 HE2 HIS A 27 0.158 -10.974 -3.482 1.00 0.00 H new ATOM 375 N LEU A 28 -3.358 -4.879 -0.397 1.00 0.00 N ATOM 376 CA LEU A 28 -3.709 -3.473 -0.566 1.00 0.00 C ATOM 377 C LEU A 28 -3.042 -2.613 0.502 1.00 0.00 C ATOM 378 O LEU A 28 -2.339 -1.653 0.190 1.00 0.00 O ATOM 379 CB LEU A 28 -5.227 -3.296 -0.506 1.00 0.00 C ATOM 380 CG LEU A 28 -5.730 -1.860 -0.347 1.00 0.00 C ATOM 381 CD1 LEU A 28 -5.269 -1.002 -1.515 1.00 0.00 C ATOM 382 CD2 LEU A 28 -7.247 -1.836 -0.230 1.00 0.00 C ATOM 0 H LEU A 28 -4.096 -5.451 0.013 1.00 0.00 H new ATOM 0 HA LEU A 28 -3.350 -3.149 -1.543 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -5.657 -3.712 -1.417 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -5.609 -3.888 0.326 1.00 0.00 H new ATOM 0 HG LEU A 28 -5.309 -1.446 0.570 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -5.636 0.016 -1.386 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -4.180 -0.993 -1.552 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -5.661 -1.413 -2.445 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -7.587 -0.807 -0.118 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -7.688 -2.268 -1.128 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -7.554 -2.417 0.640 1.00 0.00 H new ATOM 394 N ALA A 29 -3.266 -2.967 1.764 1.00 0.00 N ATOM 395 CA ALA A 29 -2.684 -2.230 2.878 1.00 0.00 C ATOM 396 C ALA A 29 -1.200 -1.966 2.646 1.00 0.00 C ATOM 397 O ALA A 29 -0.732 -0.835 2.782 1.00 0.00 O ATOM 398 CB ALA A 29 -2.889 -2.992 4.180 1.00 0.00 C ATOM 0 H ALA A 29 -3.846 -3.759 2.039 1.00 0.00 H new ATOM 0 HA ALA A 29 -3.191 -1.268 2.949 1.00 0.00 H new ATOM 0 HB1 ALA A 29 -2.449 -2.430 5.004 1.00 0.00 H new ATOM 0 HB2 ALA A 29 -3.956 -3.125 4.360 1.00 0.00 H new ATOM 0 HB3 ALA A 29 -2.409 -3.968 4.110 1.00 0.00 H new ATOM 404 N ARG A 30 -0.464 -3.016 2.297 1.00 0.00 N ATOM 405 CA ARG A 30 0.967 -2.897 2.048 1.00 0.00 C ATOM 406 C ARG A 30 1.237 -2.001 0.843 1.00 0.00 C ATOM 407 O ARG A 30 2.218 -1.257 0.817 1.00 0.00 O ATOM 408 CB ARG A 30 1.583 -4.279 1.817 1.00 0.00 C ATOM 409 CG ARG A 30 1.099 -4.956 0.545 1.00 0.00 C ATOM 410 CD ARG A 30 1.667 -6.360 0.411 1.00 0.00 C ATOM 411 NE ARG A 30 1.251 -7.227 1.511 1.00 0.00 N ATOM 412 CZ ARG A 30 1.881 -7.287 2.678 1.00 0.00 C ATOM 413 NH1 ARG A 30 2.950 -6.534 2.898 1.00 0.00 N ATOM 414 NH2 ARG A 30 1.442 -8.100 3.630 1.00 0.00 N ATOM 0 H ARG A 30 -0.835 -3.959 2.180 1.00 0.00 H new ATOM 0 HA ARG A 30 1.426 -2.444 2.926 1.00 0.00 H new ATOM 0 HB2 ARG A 30 2.668 -4.182 1.777 1.00 0.00 H new ATOM 0 HB3 ARG A 30 1.352 -4.918 2.669 1.00 0.00 H new ATOM 0 HG2 ARG A 30 0.010 -5.002 0.547 1.00 0.00 H new ATOM 0 HG3 ARG A 30 1.391 -4.360 -0.320 1.00 0.00 H new ATOM 0 HD2 ARG A 30 1.342 -6.794 -0.535 1.00 0.00 H new ATOM 0 HD3 ARG A 30 2.755 -6.309 0.381 1.00 0.00 H new ATOM 0 HE ARG A 30 0.431 -7.819 1.375 1.00 0.00 H new ATOM 0 HH11 ARG A 30 3.290 -5.906 2.170 1.00 0.00 H new ATOM 0 HH12 ARG A 30 3.432 -6.582 3.796 1.00 0.00 H new ATOM 0 HH21 ARG A 30 0.619 -8.680 3.466 1.00 0.00 H new ATOM 0 HH22 ARG A 30 1.927 -8.145 4.526 1.00 0.00 H new ATOM 428 N HIS A 31 0.360 -2.077 -0.153 1.00 0.00 N ATOM 429 CA HIS A 31 0.504 -1.272 -1.361 1.00 0.00 C ATOM 430 C HIS A 31 0.371 0.214 -1.043 1.00 0.00 C ATOM 431 O HIS A 31 1.233 1.015 -1.404 1.00 0.00 O ATOM 432 CB HIS A 31 -0.544 -1.679 -2.398 1.00 0.00 C ATOM 433 CG HIS A 31 -0.969 -0.556 -3.293 1.00 0.00 C ATOM 434 ND1 HIS A 31 -0.332 -0.258 -4.480 1.00 0.00 N ATOM 435 CD2 HIS A 31 -1.974 0.342 -3.170 1.00 0.00 C ATOM 436 CE1 HIS A 31 -0.927 0.777 -5.047 1.00 0.00 C ATOM 437 NE2 HIS A 31 -1.926 1.159 -4.273 1.00 0.00 N ATOM 0 H HIS A 31 -0.457 -2.687 -0.148 1.00 0.00 H new ATOM 0 HA HIS A 31 1.498 -1.450 -1.770 1.00 0.00 H new ATOM 0 HB2 HIS A 31 -0.143 -2.488 -3.009 1.00 0.00 H new ATOM 0 HB3 HIS A 31 -1.420 -2.073 -1.882 1.00 0.00 H new ATOM 0 HD1 HIS A 31 0.472 -0.758 -4.860 1.00 0.00 H new ATOM 0 HD2 HIS A 31 -2.682 0.405 -2.356 1.00 0.00 H new ATOM 0 HE1 HIS A 31 -0.644 1.233 -5.984 1.00 0.00 H new ATOM 445 N ARG A 32 -0.715 0.574 -0.366 1.00 0.00 N ATOM 446 CA ARG A 32 -0.961 1.964 -0.002 1.00 0.00 C ATOM 447 C ARG A 32 0.335 2.658 0.406 1.00 0.00 C ATOM 448 O ARG A 32 0.462 3.876 0.291 1.00 0.00 O ATOM 449 CB ARG A 32 -1.974 2.042 1.142 1.00 0.00 C ATOM 450 CG ARG A 32 -3.311 1.394 0.817 1.00 0.00 C ATOM 451 CD ARG A 32 -4.207 1.321 2.043 1.00 0.00 C ATOM 452 NE ARG A 32 -4.659 2.642 2.470 1.00 0.00 N ATOM 453 CZ ARG A 32 -5.657 3.301 1.891 1.00 0.00 C ATOM 454 NH1 ARG A 32 -6.303 2.763 0.866 1.00 0.00 N ATOM 455 NH2 ARG A 32 -6.010 4.499 2.337 1.00 0.00 N ATOM 0 H ARG A 32 -1.438 -0.077 -0.059 1.00 0.00 H new ATOM 0 HA ARG A 32 -1.367 2.475 -0.875 1.00 0.00 H new ATOM 0 HB2 ARG A 32 -1.551 1.561 2.024 1.00 0.00 H new ATOM 0 HB3 ARG A 32 -2.140 3.088 1.399 1.00 0.00 H new ATOM 0 HG2 ARG A 32 -3.811 1.962 0.033 1.00 0.00 H new ATOM 0 HG3 ARG A 32 -3.145 0.390 0.426 1.00 0.00 H new ATOM 0 HD2 ARG A 32 -5.072 0.696 1.823 1.00 0.00 H new ATOM 0 HD3 ARG A 32 -3.666 0.842 2.859 1.00 0.00 H new ATOM 0 HE ARG A 32 -4.182 3.083 3.256 1.00 0.00 H new ATOM 0 HH11 ARG A 32 -6.034 1.842 0.521 1.00 0.00 H new ATOM 0 HH12 ARG A 32 -7.069 3.270 0.423 1.00 0.00 H new ATOM 0 HH21 ARG A 32 -5.515 4.916 3.126 1.00 0.00 H new ATOM 0 HH22 ARG A 32 -6.776 5.004 1.891 1.00 0.00 H new ATOM 469 N GLY A 33 1.296 1.872 0.882 1.00 0.00 N ATOM 470 CA GLY A 33 2.570 2.428 1.300 1.00 0.00 C ATOM 471 C GLY A 33 3.242 3.228 0.201 1.00 0.00 C ATOM 472 O GLY A 33 3.751 4.322 0.443 1.00 0.00 O ATOM 0 H GLY A 33 1.215 0.861 0.986 1.00 0.00 H new ATOM 0 HA2 GLY A 33 2.416 3.068 2.169 1.00 0.00 H new ATOM 0 HA3 GLY A 33 3.231 1.619 1.613 1.00 0.00 H new ATOM 476 N ILE A 34 3.245 2.680 -1.010 1.00 0.00 N ATOM 477 CA ILE A 34 3.860 3.349 -2.149 1.00 0.00 C ATOM 478 C ILE A 34 3.381 4.792 -2.263 1.00 0.00 C ATOM 479 O ILE A 34 4.042 5.631 -2.876 1.00 0.00 O ATOM 480 CB ILE A 34 3.555 2.613 -3.467 1.00 0.00 C ATOM 481 CG1 ILE A 34 2.070 2.739 -3.814 1.00 0.00 C ATOM 482 CG2 ILE A 34 3.958 1.150 -3.362 1.00 0.00 C ATOM 483 CD1 ILE A 34 1.796 2.739 -5.302 1.00 0.00 C ATOM 0 H ILE A 34 2.828 1.775 -1.227 1.00 0.00 H new ATOM 0 HA ILE A 34 4.936 3.338 -1.977 1.00 0.00 H new ATOM 0 HB ILE A 34 4.136 3.073 -4.266 1.00 0.00 H new ATOM 0 HG12 ILE A 34 1.526 1.915 -3.352 1.00 0.00 H new ATOM 0 HG13 ILE A 34 1.681 3.660 -3.381 1.00 0.00 H new ATOM 0 HG21 ILE A 34 3.736 0.643 -4.301 1.00 0.00 H new ATOM 0 HG22 ILE A 34 5.026 1.081 -3.156 1.00 0.00 H new ATOM 0 HG23 ILE A 34 3.401 0.676 -2.554 1.00 0.00 H new ATOM 0 HD11 ILE A 34 0.724 2.831 -5.475 1.00 0.00 H new ATOM 0 HD12 ILE A 34 2.312 3.579 -5.767 1.00 0.00 H new ATOM 0 HD13 ILE A 34 2.155 1.807 -5.738 1.00 0.00 H new ATOM 495 N HIS A 35 2.227 5.076 -1.667 1.00 0.00 N ATOM 496 CA HIS A 35 1.660 6.419 -1.699 1.00 0.00 C ATOM 497 C HIS A 35 2.217 7.272 -0.563 1.00 0.00 C ATOM 498 O HIS A 35 2.713 8.376 -0.786 1.00 0.00 O ATOM 499 CB HIS A 35 0.135 6.354 -1.603 1.00 0.00 C ATOM 500 CG HIS A 35 -0.523 5.854 -2.852 1.00 0.00 C ATOM 501 ND1 HIS A 35 -0.546 6.571 -4.029 1.00 0.00 N ATOM 502 CD2 HIS A 35 -1.183 4.699 -3.103 1.00 0.00 C ATOM 503 CE1 HIS A 35 -1.193 5.880 -4.950 1.00 0.00 C ATOM 504 NE2 HIS A 35 -1.590 4.740 -4.414 1.00 0.00 N ATOM 0 H HIS A 35 1.667 4.394 -1.156 1.00 0.00 H new ATOM 0 HA HIS A 35 1.938 6.881 -2.646 1.00 0.00 H new ATOM 0 HB2 HIS A 35 -0.141 5.705 -0.772 1.00 0.00 H new ATOM 0 HB3 HIS A 35 -0.249 7.348 -1.373 1.00 0.00 H new ATOM 0 HD1 HIS A 35 -0.129 7.491 -4.167 1.00 0.00 H new ATOM 0 HD2 HIS A 35 -1.357 3.895 -2.403 1.00 0.00 H new ATOM 0 HE1 HIS A 35 -1.368 6.194 -5.969 1.00 0.00 H new ATOM 512 N THR A 36 2.131 6.752 0.658 1.00 0.00 N ATOM 513 CA THR A 36 2.624 7.466 1.829 1.00 0.00 C ATOM 514 C THR A 36 3.754 6.698 2.505 1.00 0.00 C ATOM 515 O THR A 36 3.552 5.595 3.011 1.00 0.00 O ATOM 516 CB THR A 36 1.499 7.710 2.853 1.00 0.00 C ATOM 517 OG1 THR A 36 2.058 7.910 4.156 1.00 0.00 O ATOM 518 CG2 THR A 36 0.532 6.536 2.885 1.00 0.00 C ATOM 0 H THR A 36 1.724 5.839 0.861 1.00 0.00 H new ATOM 0 HA THR A 36 3.000 8.427 1.479 1.00 0.00 H new ATOM 0 HB THR A 36 0.951 8.603 2.552 1.00 0.00 H new ATOM 0 HG1 THR A 36 1.337 8.066 4.801 1.00 0.00 H new ATOM 0 HG21 THR A 36 -0.253 6.731 3.615 1.00 0.00 H new ATOM 0 HG22 THR A 36 0.086 6.405 1.899 1.00 0.00 H new ATOM 0 HG23 THR A 36 1.069 5.630 3.164 1.00 0.00 H new ATOM 526 N GLY A 37 4.945 7.289 2.511 1.00 0.00 N ATOM 527 CA GLY A 37 6.089 6.646 3.130 1.00 0.00 C ATOM 528 C GLY A 37 7.350 6.785 2.300 1.00 0.00 C ATOM 529 O GLY A 37 8.104 5.826 2.140 1.00 0.00 O ATOM 0 H GLY A 37 5.138 8.202 2.098 1.00 0.00 H new ATOM 0 HA2 GLY A 37 6.257 7.080 4.116 1.00 0.00 H new ATOM 0 HA3 GLY A 37 5.871 5.589 3.280 1.00 0.00 H new ATOM 533 N GLU A 38 7.579 7.983 1.771 1.00 0.00 N ATOM 534 CA GLU A 38 8.757 8.242 0.951 1.00 0.00 C ATOM 535 C GLU A 38 9.561 9.414 1.509 1.00 0.00 C ATOM 536 O GLU A 38 9.979 10.303 0.768 1.00 0.00 O ATOM 537 CB GLU A 38 8.346 8.534 -0.494 1.00 0.00 C ATOM 538 CG GLU A 38 7.452 9.753 -0.638 1.00 0.00 C ATOM 539 CD GLU A 38 7.580 10.413 -1.998 1.00 0.00 C ATOM 540 OE1 GLU A 38 7.197 9.780 -3.004 1.00 0.00 O ATOM 541 OE2 GLU A 38 8.064 11.563 -2.055 1.00 0.00 O ATOM 0 H GLU A 38 6.965 8.788 1.895 1.00 0.00 H new ATOM 0 HA GLU A 38 9.384 7.351 0.970 1.00 0.00 H new ATOM 0 HB2 GLU A 38 9.243 8.679 -1.096 1.00 0.00 H new ATOM 0 HB3 GLU A 38 7.828 7.664 -0.898 1.00 0.00 H new ATOM 0 HG2 GLU A 38 6.415 9.459 -0.477 1.00 0.00 H new ATOM 0 HG3 GLU A 38 7.703 10.476 0.138 1.00 0.00 H new ATOM 548 N LYS A 39 9.773 9.407 2.820 1.00 0.00 N ATOM 549 CA LYS A 39 10.526 10.467 3.480 1.00 0.00 C ATOM 550 C LYS A 39 12.014 10.355 3.162 1.00 0.00 C ATOM 551 O LYS A 39 12.569 9.262 3.049 1.00 0.00 O ATOM 552 CB LYS A 39 10.311 10.407 4.994 1.00 0.00 C ATOM 553 CG LYS A 39 10.809 9.120 5.629 1.00 0.00 C ATOM 554 CD LYS A 39 10.000 8.757 6.862 1.00 0.00 C ATOM 555 CE LYS A 39 10.058 7.265 7.148 1.00 0.00 C ATOM 556 NZ LYS A 39 11.436 6.820 7.497 1.00 0.00 N ATOM 0 H LYS A 39 9.434 8.678 3.448 1.00 0.00 H new ATOM 0 HA LYS A 39 10.163 11.424 3.106 1.00 0.00 H new ATOM 0 HB2 LYS A 39 10.820 11.252 5.458 1.00 0.00 H new ATOM 0 HB3 LYS A 39 9.248 10.519 5.206 1.00 0.00 H new ATOM 0 HG2 LYS A 39 10.751 8.309 4.903 1.00 0.00 H new ATOM 0 HG3 LYS A 39 11.859 9.230 5.901 1.00 0.00 H new ATOM 0 HD2 LYS A 39 10.379 9.308 7.722 1.00 0.00 H new ATOM 0 HD3 LYS A 39 8.963 9.061 6.720 1.00 0.00 H new ATOM 0 HE2 LYS A 39 9.381 7.026 7.968 1.00 0.00 H new ATOM 0 HE3 LYS A 39 9.709 6.714 6.275 1.00 0.00 H new ATOM 0 HZ1 LYS A 39 11.574 5.839 7.182 1.00 0.00 H new ATOM 0 HZ2 LYS A 39 12.129 7.436 7.026 1.00 0.00 H new ATOM 0 HZ3 LYS A 39 11.568 6.875 8.527 1.00 0.00 H new ATOM 570 N PRO A 40 12.677 11.512 3.015 1.00 0.00 N ATOM 571 CA PRO A 40 14.109 11.570 2.710 1.00 0.00 C ATOM 572 C PRO A 40 14.970 11.112 3.883 1.00 0.00 C ATOM 573 O PRO A 40 16.199 11.144 3.812 1.00 0.00 O ATOM 574 CB PRO A 40 14.350 13.053 2.417 1.00 0.00 C ATOM 575 CG PRO A 40 13.273 13.765 3.161 1.00 0.00 C ATOM 576 CD PRO A 40 12.079 12.852 3.136 1.00 0.00 C ATOM 0 HA PRO A 40 14.377 10.910 1.885 1.00 0.00 H new ATOM 0 HB2 PRO A 40 15.338 13.368 2.753 1.00 0.00 H new ATOM 0 HB3 PRO A 40 14.296 13.259 1.348 1.00 0.00 H new ATOM 0 HG2 PRO A 40 13.581 13.977 4.185 1.00 0.00 H new ATOM 0 HG3 PRO A 40 13.042 14.722 2.693 1.00 0.00 H new ATOM 0 HD2 PRO A 40 11.483 12.945 4.044 1.00 0.00 H new ATOM 0 HD3 PRO A 40 11.420 13.075 2.297 1.00 0.00 H new ATOM 584 N SER A 41 14.318 10.686 4.959 1.00 0.00 N ATOM 585 CA SER A 41 15.024 10.224 6.149 1.00 0.00 C ATOM 586 C SER A 41 16.319 9.512 5.769 1.00 0.00 C ATOM 587 O SER A 41 17.383 9.801 6.315 1.00 0.00 O ATOM 588 CB SER A 41 14.133 9.287 6.965 1.00 0.00 C ATOM 589 OG SER A 41 13.785 8.134 6.217 1.00 0.00 O ATOM 0 H SER A 41 13.301 10.651 5.032 1.00 0.00 H new ATOM 0 HA SER A 41 15.273 11.095 6.755 1.00 0.00 H new ATOM 0 HB2 SER A 41 14.651 8.990 7.877 1.00 0.00 H new ATOM 0 HB3 SER A 41 13.228 9.814 7.269 1.00 0.00 H new ATOM 0 HG SER A 41 14.054 7.331 6.710 1.00 0.00 H new ATOM 595 N GLY A 42 16.219 8.578 4.828 1.00 0.00 N ATOM 596 CA GLY A 42 17.388 7.837 4.391 1.00 0.00 C ATOM 597 C GLY A 42 17.131 6.346 4.303 1.00 0.00 C ATOM 598 O GLY A 42 16.035 5.866 4.592 1.00 0.00 O ATOM 0 H GLY A 42 15.349 8.321 4.361 1.00 0.00 H new ATOM 0 HA2 GLY A 42 17.704 8.206 3.415 1.00 0.00 H new ATOM 0 HA3 GLY A 42 18.210 8.020 5.083 1.00 0.00 H new ATOM 602 N PRO A 43 18.159 5.587 3.895 1.00 0.00 N ATOM 603 CA PRO A 43 18.063 4.131 3.759 1.00 0.00 C ATOM 604 C PRO A 43 17.954 3.429 5.109 1.00 0.00 C ATOM 605 O PRO A 43 18.961 3.045 5.703 1.00 0.00 O ATOM 606 CB PRO A 43 19.373 3.752 3.064 1.00 0.00 C ATOM 607 CG PRO A 43 20.322 4.842 3.424 1.00 0.00 C ATOM 608 CD PRO A 43 19.494 6.093 3.534 1.00 0.00 C ATOM 0 HA PRO A 43 17.171 3.831 3.209 1.00 0.00 H new ATOM 0 HB2 PRO A 43 19.736 2.782 3.405 1.00 0.00 H new ATOM 0 HB3 PRO A 43 19.242 3.682 1.984 1.00 0.00 H new ATOM 0 HG2 PRO A 43 20.827 4.624 4.365 1.00 0.00 H new ATOM 0 HG3 PRO A 43 21.096 4.952 2.665 1.00 0.00 H new ATOM 0 HD2 PRO A 43 19.886 6.769 4.293 1.00 0.00 H new ATOM 0 HD3 PRO A 43 19.474 6.646 2.595 1.00 0.00 H new ATOM 616 N SER A 44 16.725 3.264 5.587 1.00 0.00 N ATOM 617 CA SER A 44 16.485 2.611 6.869 1.00 0.00 C ATOM 618 C SER A 44 17.600 2.932 7.859 1.00 0.00 C ATOM 619 O SER A 44 18.072 2.056 8.584 1.00 0.00 O ATOM 620 CB SER A 44 16.374 1.097 6.681 1.00 0.00 C ATOM 621 OG SER A 44 17.527 0.576 6.043 1.00 0.00 O ATOM 0 H SER A 44 15.880 3.573 5.106 1.00 0.00 H new ATOM 0 HA SER A 44 15.546 2.990 7.272 1.00 0.00 H new ATOM 0 HB2 SER A 44 16.242 0.616 7.650 1.00 0.00 H new ATOM 0 HB3 SER A 44 15.490 0.865 6.087 1.00 0.00 H new ATOM 0 HG SER A 44 17.432 -0.393 5.936 1.00 0.00 H new ATOM 627 N SER A 45 18.017 4.194 7.883 1.00 0.00 N ATOM 628 CA SER A 45 19.080 4.630 8.781 1.00 0.00 C ATOM 629 C SER A 45 18.532 4.906 10.178 1.00 0.00 C ATOM 630 O SER A 45 17.856 5.908 10.406 1.00 0.00 O ATOM 631 CB SER A 45 19.758 5.887 8.230 1.00 0.00 C ATOM 632 OG SER A 45 18.839 6.962 8.135 1.00 0.00 O ATOM 0 H SER A 45 17.635 4.932 7.291 1.00 0.00 H new ATOM 0 HA SER A 45 19.816 3.829 8.850 1.00 0.00 H new ATOM 0 HB2 SER A 45 20.588 6.170 8.878 1.00 0.00 H new ATOM 0 HB3 SER A 45 20.179 5.676 7.247 1.00 0.00 H new ATOM 0 HG SER A 45 18.186 6.900 8.863 1.00 0.00 H new ATOM 638 N GLY A 46 18.829 4.006 11.111 1.00 0.00 N ATOM 639 CA GLY A 46 18.358 4.169 12.474 1.00 0.00 C ATOM 640 C GLY A 46 19.457 3.955 13.496 1.00 0.00 C ATOM 641 O GLY A 46 19.807 4.897 14.206 1.00 0.00 O ATOM 0 H GLY A 46 19.387 3.168 10.947 1.00 0.00 H new ATOM 0 HA2 GLY A 46 17.943 5.170 12.595 1.00 0.00 H new ATOM 0 HA3 GLY A 46 17.548 3.464 12.662 1.00 0.00 H new TER 645 GLY A 46 HETATM 646 ZN ZN A 201 -2.648 3.109 -4.560 1.00 0.00 ZN