USER MOD reduce.3.24.130724 H: found=0, std=0, add=322, rem=0, adj=12 USER MOD reduce.3.24.130724 removed 319 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 181 ZNZN :(H bumps) USER MOD NoAdj-H: A 35 HIS HE2 : A 35 HIS NE2 : A 181 ZNZN :(H bumps) 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 8 SER OG : rot 180:sc= -0.0345 USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 12 SER OG : rot 72:sc= 1.23 USER MOD Single : A 13 HIS : no HD1:sc= -0.0198 X(o=-0.02,f=-0.13) USER MOD Single : A 14 GLN : amide:sc= -0.95 K(o=-0.95,f=-2.8!) USER MOD Single : A 24 GLN : amide:sc= -0.425 X(o=-0.43,f=-0.43) USER MOD Single : A 25 TYR OH : rot 180:sc= 0 USER MOD Single : A 27 SER OG : rot -108:sc= 1.4 USER MOD Single : A 32 GLN : amide:sc= -0.0355 X(o=-0.036,f=-0.5) USER MOD Single : A 36 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 38 GLN : amide:sc= -2.84! C(o=-2.8!,f=-3.5!) USER MOD Single : A 39 LYS NZ :NH3+ 161:sc= 0 (180deg=-0.167) USER MOD Single : A 40 ASN : amide:sc= -0.0459 X(o=-0.046,f=-0.25) USER MOD Single : A 41 SER OG : rot -56:sc= 0.129 USER MOD Single : A 44 SER OG : rot 1:sc= 0.891 USER MOD Single : A 45 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -17.020 -31.776 -7.166 1.00 0.00 N ATOM 2 CA GLY A 1 -17.070 -30.392 -7.600 1.00 0.00 C ATOM 3 C GLY A 1 -16.310 -29.466 -6.672 1.00 0.00 C ATOM 4 O GLY A 1 -16.907 -28.790 -5.834 1.00 0.00 O ATOM 0 H1 GLY A 1 -17.554 -32.369 -7.833 1.00 0.00 H new ATOM 0 H2 GLY A 1 -16.031 -32.095 -7.135 1.00 0.00 H new ATOM 0 H3 GLY A 1 -17.440 -31.858 -6.218 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -16.656 -30.314 -8.605 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -18.110 -30.070 -7.658 1.00 0.00 H new ATOM 8 N SER A 2 -14.990 -29.435 -6.820 1.00 0.00 N ATOM 9 CA SER A 2 -14.146 -28.589 -5.984 1.00 0.00 C ATOM 10 C SER A 2 -12.772 -28.397 -6.618 1.00 0.00 C ATOM 11 O SER A 2 -12.174 -29.343 -7.129 1.00 0.00 O ATOM 12 CB SER A 2 -13.997 -29.200 -4.590 1.00 0.00 C ATOM 13 OG SER A 2 -13.503 -28.246 -3.665 1.00 0.00 O ATOM 0 H SER A 2 -14.481 -29.986 -7.511 1.00 0.00 H new ATOM 0 HA SER A 2 -14.625 -27.614 -5.896 1.00 0.00 H new ATOM 0 HB2 SER A 2 -14.962 -29.576 -4.249 1.00 0.00 H new ATOM 0 HB3 SER A 2 -13.320 -30.053 -4.634 1.00 0.00 H new ATOM 0 HG SER A 2 -13.418 -28.661 -2.781 1.00 0.00 H new ATOM 19 N SER A 3 -12.277 -27.164 -6.580 1.00 0.00 N ATOM 20 CA SER A 3 -10.975 -26.845 -7.154 1.00 0.00 C ATOM 21 C SER A 3 -9.880 -27.701 -6.525 1.00 0.00 C ATOM 22 O SER A 3 -9.192 -28.453 -7.213 1.00 0.00 O ATOM 23 CB SER A 3 -10.656 -25.362 -6.955 1.00 0.00 C ATOM 24 OG SER A 3 -11.304 -24.565 -7.933 1.00 0.00 O ATOM 0 H SER A 3 -12.758 -26.370 -6.158 1.00 0.00 H new ATOM 0 HA SER A 3 -11.013 -27.061 -8.222 1.00 0.00 H new ATOM 0 HB2 SER A 3 -10.971 -25.049 -5.959 1.00 0.00 H new ATOM 0 HB3 SER A 3 -9.578 -25.208 -7.011 1.00 0.00 H new ATOM 0 HG SER A 3 -11.086 -23.621 -7.783 1.00 0.00 H new ATOM 30 N GLY A 4 -9.724 -27.579 -5.210 1.00 0.00 N ATOM 31 CA GLY A 4 -8.711 -28.346 -4.509 1.00 0.00 C ATOM 32 C GLY A 4 -8.257 -27.673 -3.229 1.00 0.00 C ATOM 33 O GLY A 4 -9.036 -26.985 -2.571 1.00 0.00 O ATOM 0 H GLY A 4 -10.281 -26.963 -4.618 1.00 0.00 H new ATOM 0 HA2 GLY A 4 -9.105 -29.335 -4.276 1.00 0.00 H new ATOM 0 HA3 GLY A 4 -7.852 -28.492 -5.164 1.00 0.00 H new ATOM 37 N SER A 5 -6.991 -27.873 -2.874 1.00 0.00 N ATOM 38 CA SER A 5 -6.435 -27.285 -1.661 1.00 0.00 C ATOM 39 C SER A 5 -5.142 -26.535 -1.965 1.00 0.00 C ATOM 40 O SER A 5 -4.054 -27.109 -1.923 1.00 0.00 O ATOM 41 CB SER A 5 -6.175 -28.370 -0.615 1.00 0.00 C ATOM 42 OG SER A 5 -6.148 -27.823 0.692 1.00 0.00 O ATOM 0 H SER A 5 -6.332 -28.438 -3.409 1.00 0.00 H new ATOM 0 HA SER A 5 -7.162 -26.576 -1.265 1.00 0.00 H new ATOM 0 HB2 SER A 5 -6.951 -29.133 -0.677 1.00 0.00 H new ATOM 0 HB3 SER A 5 -5.226 -28.863 -0.826 1.00 0.00 H new ATOM 0 HG SER A 5 -5.982 -28.537 1.342 1.00 0.00 H new ATOM 48 N SER A 6 -5.269 -25.248 -2.272 1.00 0.00 N ATOM 49 CA SER A 6 -4.112 -24.419 -2.586 1.00 0.00 C ATOM 50 C SER A 6 -4.014 -23.236 -1.628 1.00 0.00 C ATOM 51 O SER A 6 -3.018 -23.072 -0.926 1.00 0.00 O ATOM 52 CB SER A 6 -4.195 -23.916 -4.029 1.00 0.00 C ATOM 53 OG SER A 6 -3.876 -24.947 -4.948 1.00 0.00 O ATOM 0 H SER A 6 -6.162 -24.757 -2.310 1.00 0.00 H new ATOM 0 HA SER A 6 -3.217 -25.031 -2.472 1.00 0.00 H new ATOM 0 HB2 SER A 6 -5.199 -23.543 -4.230 1.00 0.00 H new ATOM 0 HB3 SER A 6 -3.511 -23.079 -4.165 1.00 0.00 H new ATOM 0 HG SER A 6 -3.938 -24.601 -5.863 1.00 0.00 H new ATOM 59 N GLY A 7 -5.058 -22.412 -1.607 1.00 0.00 N ATOM 60 CA GLY A 7 -5.071 -21.254 -0.732 1.00 0.00 C ATOM 61 C GLY A 7 -4.275 -20.093 -1.296 1.00 0.00 C ATOM 62 O GLY A 7 -3.088 -19.947 -1.007 1.00 0.00 O ATOM 0 H GLY A 7 -5.894 -22.526 -2.180 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -6.101 -20.938 -0.567 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -4.663 -21.532 0.240 1.00 0.00 H new ATOM 66 N SER A 8 -4.931 -19.265 -2.103 1.00 0.00 N ATOM 67 CA SER A 8 -4.275 -18.114 -2.713 1.00 0.00 C ATOM 68 C SER A 8 -5.091 -16.844 -2.492 1.00 0.00 C ATOM 69 O SER A 8 -6.302 -16.901 -2.274 1.00 0.00 O ATOM 70 CB SER A 8 -4.075 -18.350 -4.212 1.00 0.00 C ATOM 71 OG SER A 8 -5.297 -18.221 -4.917 1.00 0.00 O ATOM 0 H SER A 8 -5.915 -19.370 -2.349 1.00 0.00 H new ATOM 0 HA SER A 8 -3.302 -17.988 -2.239 1.00 0.00 H new ATOM 0 HB2 SER A 8 -3.350 -17.636 -4.602 1.00 0.00 H new ATOM 0 HB3 SER A 8 -3.661 -19.345 -4.374 1.00 0.00 H new ATOM 0 HG SER A 8 -5.141 -18.375 -5.872 1.00 0.00 H new ATOM 77 N ARG A 9 -4.419 -15.699 -2.549 1.00 0.00 N ATOM 78 CA ARG A 9 -5.080 -14.415 -2.353 1.00 0.00 C ATOM 79 C ARG A 9 -5.485 -13.803 -3.691 1.00 0.00 C ATOM 80 O ARG A 9 -4.700 -13.100 -4.326 1.00 0.00 O ATOM 81 CB ARG A 9 -4.160 -13.453 -1.598 1.00 0.00 C ATOM 82 CG ARG A 9 -4.106 -13.711 -0.101 1.00 0.00 C ATOM 83 CD ARG A 9 -3.333 -14.981 0.219 1.00 0.00 C ATOM 84 NE ARG A 9 -1.917 -14.858 -0.116 1.00 0.00 N ATOM 85 CZ ARG A 9 -1.108 -15.899 -0.280 1.00 0.00 C ATOM 86 NH1 ARG A 9 -1.573 -17.133 -0.142 1.00 0.00 N ATOM 87 NH2 ARG A 9 0.170 -15.706 -0.583 1.00 0.00 N ATOM 0 H ARG A 9 -3.417 -15.635 -2.729 1.00 0.00 H new ATOM 0 HA ARG A 9 -5.980 -14.585 -1.762 1.00 0.00 H new ATOM 0 HB2 ARG A 9 -3.153 -13.530 -2.008 1.00 0.00 H new ATOM 0 HB3 ARG A 9 -4.497 -12.431 -1.770 1.00 0.00 H new ATOM 0 HG2 ARG A 9 -3.637 -12.863 0.399 1.00 0.00 H new ATOM 0 HG3 ARG A 9 -5.119 -13.792 0.292 1.00 0.00 H new ATOM 0 HD2 ARG A 9 -3.436 -15.211 1.280 1.00 0.00 H new ATOM 0 HD3 ARG A 9 -3.765 -15.817 -0.332 1.00 0.00 H new ATOM 0 HE ARG A 9 -1.528 -13.922 -0.230 1.00 0.00 H new ATOM 0 HH11 ARG A 9 -2.554 -17.285 0.091 1.00 0.00 H new ATOM 0 HH12 ARG A 9 -0.949 -17.930 -0.269 1.00 0.00 H new ATOM 0 HH21 ARG A 9 0.531 -14.758 -0.690 1.00 0.00 H new ATOM 0 HH22 ARG A 9 0.791 -16.506 -0.709 1.00 0.00 H new ATOM 101 N GLU A 10 -6.716 -14.076 -4.111 1.00 0.00 N ATOM 102 CA GLU A 10 -7.225 -13.553 -5.374 1.00 0.00 C ATOM 103 C GLU A 10 -8.220 -12.421 -5.133 1.00 0.00 C ATOM 104 O GLU A 10 -8.456 -12.018 -3.994 1.00 0.00 O ATOM 105 CB GLU A 10 -7.891 -14.668 -6.183 1.00 0.00 C ATOM 106 CG GLU A 10 -9.073 -15.310 -5.476 1.00 0.00 C ATOM 107 CD GLU A 10 -8.666 -16.487 -4.611 1.00 0.00 C ATOM 108 OE1 GLU A 10 -7.882 -17.332 -5.091 1.00 0.00 O ATOM 109 OE2 GLU A 10 -9.132 -16.564 -3.455 1.00 0.00 O ATOM 0 H GLU A 10 -7.379 -14.656 -3.596 1.00 0.00 H new ATOM 0 HA GLU A 10 -6.381 -13.158 -5.940 1.00 0.00 H new ATOM 0 HB2 GLU A 10 -8.226 -14.262 -7.138 1.00 0.00 H new ATOM 0 HB3 GLU A 10 -7.150 -15.436 -6.405 1.00 0.00 H new ATOM 0 HG2 GLU A 10 -9.570 -14.564 -4.857 1.00 0.00 H new ATOM 0 HG3 GLU A 10 -9.798 -15.643 -6.218 1.00 0.00 H new ATOM 116 N LYS A 11 -8.800 -11.911 -6.214 1.00 0.00 N ATOM 117 CA LYS A 11 -9.770 -10.826 -6.123 1.00 0.00 C ATOM 118 C LYS A 11 -9.325 -9.783 -5.103 1.00 0.00 C ATOM 119 O LYS A 11 -10.152 -9.165 -4.432 1.00 0.00 O ATOM 120 CB LYS A 11 -11.146 -11.376 -5.740 1.00 0.00 C ATOM 121 CG LYS A 11 -11.206 -11.934 -4.328 1.00 0.00 C ATOM 122 CD LYS A 11 -12.636 -12.225 -3.905 1.00 0.00 C ATOM 123 CE LYS A 11 -13.325 -10.978 -3.373 1.00 0.00 C ATOM 124 NZ LYS A 11 -14.679 -11.280 -2.831 1.00 0.00 N ATOM 0 H LYS A 11 -8.615 -12.232 -7.164 1.00 0.00 H new ATOM 0 HA LYS A 11 -9.836 -10.347 -7.100 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -11.886 -10.582 -5.840 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -11.423 -12.161 -6.444 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -10.615 -12.848 -4.272 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -10.758 -11.222 -3.635 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -13.195 -12.616 -4.755 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -12.639 -12.999 -3.138 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -12.712 -10.531 -2.590 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -13.410 -10.241 -4.172 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -15.115 -10.404 -2.478 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -15.272 -11.683 -3.584 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -14.596 -11.964 -2.052 1.00 0.00 H new ATOM 138 N SER A 12 -8.015 -9.592 -4.992 1.00 0.00 N ATOM 139 CA SER A 12 -7.460 -8.625 -4.051 1.00 0.00 C ATOM 140 C SER A 12 -6.558 -7.626 -4.769 1.00 0.00 C ATOM 141 O SER A 12 -6.261 -7.779 -5.954 1.00 0.00 O ATOM 142 CB SER A 12 -6.674 -9.343 -2.953 1.00 0.00 C ATOM 143 OG SER A 12 -7.462 -10.345 -2.334 1.00 0.00 O ATOM 0 H SER A 12 -7.317 -10.094 -5.542 1.00 0.00 H new ATOM 0 HA SER A 12 -8.288 -8.080 -3.597 1.00 0.00 H new ATOM 0 HB2 SER A 12 -5.777 -9.793 -3.378 1.00 0.00 H new ATOM 0 HB3 SER A 12 -6.345 -8.621 -2.205 1.00 0.00 H new ATOM 0 HG SER A 12 -7.575 -11.099 -2.950 1.00 0.00 H new ATOM 149 N HIS A 13 -6.124 -6.601 -4.041 1.00 0.00 N ATOM 150 CA HIS A 13 -5.254 -5.576 -4.607 1.00 0.00 C ATOM 151 C HIS A 13 -3.907 -5.550 -3.890 1.00 0.00 C ATOM 152 O HIS A 13 -3.700 -4.763 -2.967 1.00 0.00 O ATOM 153 CB HIS A 13 -5.921 -4.203 -4.513 1.00 0.00 C ATOM 154 CG HIS A 13 -6.947 -3.962 -5.577 1.00 0.00 C ATOM 155 ND1 HIS A 13 -6.691 -4.132 -6.921 1.00 0.00 N ATOM 156 CD2 HIS A 13 -8.237 -3.563 -5.488 1.00 0.00 C ATOM 157 CE1 HIS A 13 -7.779 -3.846 -7.614 1.00 0.00 C ATOM 158 NE2 HIS A 13 -8.732 -3.499 -6.768 1.00 0.00 N ATOM 0 H HIS A 13 -6.360 -6.459 -3.059 1.00 0.00 H new ATOM 0 HA HIS A 13 -5.083 -5.818 -5.656 1.00 0.00 H new ATOM 0 HB2 HIS A 13 -6.393 -4.104 -3.535 1.00 0.00 H new ATOM 0 HB3 HIS A 13 -5.155 -3.431 -4.577 1.00 0.00 H new ATOM 0 HD2 HIS A 13 -8.777 -3.337 -4.580 1.00 0.00 H new ATOM 0 HE1 HIS A 13 -7.873 -3.889 -8.689 1.00 0.00 H new ATOM 0 HE2 HIS A 13 -9.681 -3.228 -7.023 1.00 0.00 H new ATOM 166 N GLN A 14 -2.996 -6.417 -4.321 1.00 0.00 N ATOM 167 CA GLN A 14 -1.670 -6.493 -3.719 1.00 0.00 C ATOM 168 C GLN A 14 -0.758 -5.402 -4.270 1.00 0.00 C ATOM 169 O GLN A 14 -0.933 -4.944 -5.400 1.00 0.00 O ATOM 170 CB GLN A 14 -1.051 -7.869 -3.973 1.00 0.00 C ATOM 171 CG GLN A 14 0.254 -8.095 -3.227 1.00 0.00 C ATOM 172 CD GLN A 14 0.746 -9.525 -3.332 1.00 0.00 C ATOM 173 OE1 GLN A 14 -0.043 -10.470 -3.289 1.00 0.00 O ATOM 174 NE2 GLN A 14 2.056 -9.692 -3.472 1.00 0.00 N ATOM 0 H GLN A 14 -3.152 -7.076 -5.084 1.00 0.00 H new ATOM 0 HA GLN A 14 -1.777 -6.342 -2.645 1.00 0.00 H new ATOM 0 HB2 GLN A 14 -1.765 -8.639 -3.681 1.00 0.00 H new ATOM 0 HB3 GLN A 14 -0.874 -7.987 -5.042 1.00 0.00 H new ATOM 0 HG2 GLN A 14 1.015 -7.423 -3.623 1.00 0.00 H new ATOM 0 HG3 GLN A 14 0.117 -7.838 -2.177 1.00 0.00 H new ATOM 0 HE21 GLN A 14 2.673 -8.880 -3.503 1.00 0.00 H new ATOM 0 HE22 GLN A 14 2.445 -10.632 -3.549 1.00 0.00 H new ATOM 183 N CYS A 15 0.216 -4.990 -3.466 1.00 0.00 N ATOM 184 CA CYS A 15 1.155 -3.952 -3.871 1.00 0.00 C ATOM 185 C CYS A 15 2.436 -4.566 -4.430 1.00 0.00 C ATOM 186 O CYS A 15 3.035 -5.446 -3.812 1.00 0.00 O ATOM 187 CB CYS A 15 1.487 -3.043 -2.686 1.00 0.00 C ATOM 188 SG CYS A 15 2.955 -1.996 -2.940 1.00 0.00 S ATOM 0 H CYS A 15 0.375 -5.360 -2.529 1.00 0.00 H new ATOM 0 HA CYS A 15 0.685 -3.358 -4.655 1.00 0.00 H new ATOM 0 HB2 CYS A 15 0.629 -2.403 -2.481 1.00 0.00 H new ATOM 0 HB3 CYS A 15 1.643 -3.660 -1.801 1.00 0.00 H new ATOM 193 N ARG A 16 2.850 -4.095 -5.602 1.00 0.00 N ATOM 194 CA ARG A 16 4.058 -4.598 -6.244 1.00 0.00 C ATOM 195 C ARG A 16 5.231 -3.648 -6.015 1.00 0.00 C ATOM 196 O ARG A 16 6.008 -3.376 -6.929 1.00 0.00 O ATOM 197 CB ARG A 16 3.824 -4.784 -7.744 1.00 0.00 C ATOM 198 CG ARG A 16 3.287 -6.158 -8.110 1.00 0.00 C ATOM 199 CD ARG A 16 4.395 -7.199 -8.141 1.00 0.00 C ATOM 200 NE ARG A 16 4.730 -7.681 -6.804 1.00 0.00 N ATOM 201 CZ ARG A 16 5.850 -8.337 -6.518 1.00 0.00 C ATOM 202 NH1 ARG A 16 6.737 -8.587 -7.471 1.00 0.00 N ATOM 203 NH2 ARG A 16 6.083 -8.743 -5.277 1.00 0.00 N ATOM 0 H ARG A 16 2.366 -3.366 -6.126 1.00 0.00 H new ATOM 0 HA ARG A 16 4.301 -5.563 -5.799 1.00 0.00 H new ATOM 0 HB2 ARG A 16 3.123 -4.025 -8.091 1.00 0.00 H new ATOM 0 HB3 ARG A 16 4.762 -4.617 -8.273 1.00 0.00 H new ATOM 0 HG2 ARG A 16 2.526 -6.456 -7.389 1.00 0.00 H new ATOM 0 HG3 ARG A 16 2.802 -6.112 -9.085 1.00 0.00 H new ATOM 0 HD2 ARG A 16 4.086 -8.039 -8.762 1.00 0.00 H new ATOM 0 HD3 ARG A 16 5.283 -6.770 -8.605 1.00 0.00 H new ATOM 0 HE ARG A 16 4.068 -7.505 -6.048 1.00 0.00 H new ATOM 0 HH11 ARG A 16 6.561 -8.276 -8.426 1.00 0.00 H new ATOM 0 HH12 ARG A 16 7.596 -9.091 -7.249 1.00 0.00 H new ATOM 0 HH21 ARG A 16 5.402 -8.552 -4.542 1.00 0.00 H new ATOM 0 HH22 ARG A 16 6.943 -9.246 -5.058 1.00 0.00 H new ATOM 217 N GLU A 17 5.349 -3.147 -4.790 1.00 0.00 N ATOM 218 CA GLU A 17 6.426 -2.226 -4.442 1.00 0.00 C ATOM 219 C GLU A 17 7.120 -2.662 -3.155 1.00 0.00 C ATOM 220 O GLU A 17 8.348 -2.725 -3.089 1.00 0.00 O ATOM 221 CB GLU A 17 5.881 -0.805 -4.285 1.00 0.00 C ATOM 222 CG GLU A 17 6.961 0.238 -4.052 1.00 0.00 C ATOM 223 CD GLU A 17 6.504 1.640 -4.408 1.00 0.00 C ATOM 224 OE1 GLU A 17 5.669 1.775 -5.327 1.00 0.00 O ATOM 225 OE2 GLU A 17 6.981 2.600 -3.768 1.00 0.00 O ATOM 0 H GLU A 17 4.713 -3.363 -4.022 1.00 0.00 H new ATOM 0 HA GLU A 17 7.157 -2.240 -5.251 1.00 0.00 H new ATOM 0 HB2 GLU A 17 5.318 -0.540 -5.180 1.00 0.00 H new ATOM 0 HB3 GLU A 17 5.181 -0.784 -3.450 1.00 0.00 H new ATOM 0 HG2 GLU A 17 7.265 0.214 -3.005 1.00 0.00 H new ATOM 0 HG3 GLU A 17 7.840 -0.015 -4.645 1.00 0.00 H new ATOM 232 N CYS A 18 6.325 -2.962 -2.133 1.00 0.00 N ATOM 233 CA CYS A 18 6.861 -3.391 -0.847 1.00 0.00 C ATOM 234 C CYS A 18 6.322 -4.766 -0.465 1.00 0.00 C ATOM 235 O CYS A 18 7.072 -5.640 -0.032 1.00 0.00 O ATOM 236 CB CYS A 18 6.510 -2.373 0.240 1.00 0.00 C ATOM 237 SG CYS A 18 4.723 -2.073 0.429 1.00 0.00 S ATOM 0 H CYS A 18 5.307 -2.916 -2.171 1.00 0.00 H new ATOM 0 HA CYS A 18 7.945 -3.457 -0.937 1.00 0.00 H new ATOM 0 HB2 CYS A 18 6.912 -2.721 1.192 1.00 0.00 H new ATOM 0 HB3 CYS A 18 7.004 -1.429 0.011 1.00 0.00 H new ATOM 242 N GLY A 19 5.015 -4.951 -0.629 1.00 0.00 N ATOM 243 CA GLY A 19 4.397 -6.221 -0.297 1.00 0.00 C ATOM 244 C GLY A 19 3.295 -6.078 0.734 1.00 0.00 C ATOM 245 O GLY A 19 3.539 -6.199 1.934 1.00 0.00 O ATOM 0 H GLY A 19 4.373 -4.243 -0.986 1.00 0.00 H new ATOM 0 HA2 GLY A 19 3.988 -6.670 -1.202 1.00 0.00 H new ATOM 0 HA3 GLY A 19 5.158 -6.904 0.081 1.00 0.00 H new ATOM 249 N GLU A 20 2.079 -5.818 0.265 1.00 0.00 N ATOM 250 CA GLU A 20 0.936 -5.656 1.155 1.00 0.00 C ATOM 251 C GLU A 20 -0.376 -5.790 0.387 1.00 0.00 C ATOM 252 O GLU A 20 -0.440 -5.499 -0.808 1.00 0.00 O ATOM 253 CB GLU A 20 0.994 -4.296 1.854 1.00 0.00 C ATOM 254 CG GLU A 20 -0.140 -4.068 2.839 1.00 0.00 C ATOM 255 CD GLU A 20 0.055 -4.827 4.138 1.00 0.00 C ATOM 256 OE1 GLU A 20 0.346 -6.039 4.080 1.00 0.00 O ATOM 257 OE2 GLU A 20 -0.083 -4.206 5.213 1.00 0.00 O ATOM 0 H GLU A 20 1.860 -5.715 -0.726 1.00 0.00 H new ATOM 0 HA GLU A 20 0.979 -6.445 1.906 1.00 0.00 H new ATOM 0 HB2 GLU A 20 1.944 -4.208 2.381 1.00 0.00 H new ATOM 0 HB3 GLU A 20 0.973 -3.509 1.100 1.00 0.00 H new ATOM 0 HG2 GLU A 20 -0.221 -3.002 3.054 1.00 0.00 H new ATOM 0 HG3 GLU A 20 -1.081 -4.374 2.381 1.00 0.00 H new ATOM 264 N ILE A 21 -1.419 -6.232 1.082 1.00 0.00 N ATOM 265 CA ILE A 21 -2.729 -6.404 0.466 1.00 0.00 C ATOM 266 C ILE A 21 -3.830 -5.816 1.342 1.00 0.00 C ATOM 267 O ILE A 21 -4.021 -6.238 2.483 1.00 0.00 O ATOM 268 CB ILE A 21 -3.036 -7.890 0.202 1.00 0.00 C ATOM 269 CG1 ILE A 21 -1.963 -8.503 -0.699 1.00 0.00 C ATOM 270 CG2 ILE A 21 -4.413 -8.042 -0.427 1.00 0.00 C ATOM 271 CD1 ILE A 21 -1.967 -10.016 -0.701 1.00 0.00 C ATOM 0 H ILE A 21 -1.382 -6.477 2.071 1.00 0.00 H new ATOM 0 HA ILE A 21 -2.703 -5.873 -0.485 1.00 0.00 H new ATOM 0 HB ILE A 21 -3.031 -8.421 1.154 1.00 0.00 H new ATOM 0 HG12 ILE A 21 -2.109 -8.146 -1.719 1.00 0.00 H new ATOM 0 HG13 ILE A 21 -0.984 -8.151 -0.375 1.00 0.00 H new ATOM 0 HG21 ILE A 21 -4.616 -9.098 -0.608 1.00 0.00 H new ATOM 0 HG22 ILE A 21 -5.168 -7.638 0.248 1.00 0.00 H new ATOM 0 HG23 ILE A 21 -4.443 -7.500 -1.372 1.00 0.00 H new ATOM 0 HD11 ILE A 21 -1.180 -10.381 -1.361 1.00 0.00 H new ATOM 0 HD12 ILE A 21 -1.790 -10.382 0.311 1.00 0.00 H new ATOM 0 HD13 ILE A 21 -2.933 -10.377 -1.054 1.00 0.00 H new ATOM 283 N PHE A 22 -4.552 -4.841 0.800 1.00 0.00 N ATOM 284 CA PHE A 22 -5.636 -4.196 1.532 1.00 0.00 C ATOM 285 C PHE A 22 -6.994 -4.636 0.994 1.00 0.00 C ATOM 286 O PHE A 22 -7.166 -4.823 -0.211 1.00 0.00 O ATOM 287 CB PHE A 22 -5.507 -2.674 1.439 1.00 0.00 C ATOM 288 CG PHE A 22 -4.194 -2.152 1.949 1.00 0.00 C ATOM 289 CD1 PHE A 22 -3.097 -2.060 1.108 1.00 0.00 C ATOM 290 CD2 PHE A 22 -4.058 -1.753 3.269 1.00 0.00 C ATOM 291 CE1 PHE A 22 -1.887 -1.579 1.574 1.00 0.00 C ATOM 292 CE2 PHE A 22 -2.851 -1.271 3.740 1.00 0.00 C ATOM 293 CZ PHE A 22 -1.764 -1.185 2.892 1.00 0.00 C ATOM 0 H PHE A 22 -4.406 -4.480 -0.143 1.00 0.00 H new ATOM 0 HA PHE A 22 -5.565 -4.497 2.577 1.00 0.00 H new ATOM 0 HB2 PHE A 22 -5.631 -2.370 0.400 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -6.317 -2.213 2.005 1.00 0.00 H new ATOM 0 HD1 PHE A 22 -3.188 -2.367 0.077 1.00 0.00 H new ATOM 0 HD2 PHE A 22 -4.904 -1.819 3.937 1.00 0.00 H new ATOM 0 HE1 PHE A 22 -1.039 -1.512 0.908 1.00 0.00 H new ATOM 0 HE2 PHE A 22 -2.758 -0.962 4.771 1.00 0.00 H new ATOM 0 HZ PHE A 22 -0.820 -0.810 3.259 1.00 0.00 H new ATOM 303 N PHE A 23 -7.956 -4.801 1.896 1.00 0.00 N ATOM 304 CA PHE A 23 -9.299 -5.221 1.513 1.00 0.00 C ATOM 305 C PHE A 23 -10.020 -4.112 0.753 1.00 0.00 C ATOM 306 O PHE A 23 -10.452 -4.304 -0.383 1.00 0.00 O ATOM 307 CB PHE A 23 -10.106 -5.613 2.753 1.00 0.00 C ATOM 308 CG PHE A 23 -9.393 -6.584 3.650 1.00 0.00 C ATOM 309 CD1 PHE A 23 -9.064 -7.852 3.199 1.00 0.00 C ATOM 310 CD2 PHE A 23 -9.051 -6.227 4.945 1.00 0.00 C ATOM 311 CE1 PHE A 23 -8.408 -8.746 4.024 1.00 0.00 C ATOM 312 CE2 PHE A 23 -8.395 -7.118 5.774 1.00 0.00 C ATOM 313 CZ PHE A 23 -8.072 -8.379 5.312 1.00 0.00 C ATOM 0 H PHE A 23 -7.831 -4.650 2.897 1.00 0.00 H new ATOM 0 HA PHE A 23 -9.209 -6.087 0.857 1.00 0.00 H new ATOM 0 HB2 PHE A 23 -10.344 -4.714 3.321 1.00 0.00 H new ATOM 0 HB3 PHE A 23 -11.053 -6.051 2.437 1.00 0.00 H new ATOM 0 HD1 PHE A 23 -9.323 -8.145 2.192 1.00 0.00 H new ATOM 0 HD2 PHE A 23 -9.300 -5.242 5.311 1.00 0.00 H new ATOM 0 HE1 PHE A 23 -8.158 -9.732 3.661 1.00 0.00 H new ATOM 0 HE2 PHE A 23 -8.135 -6.828 6.782 1.00 0.00 H new ATOM 0 HZ PHE A 23 -7.558 -9.076 5.957 1.00 0.00 H new ATOM 323 N GLN A 24 -10.145 -2.951 1.389 1.00 0.00 N ATOM 324 CA GLN A 24 -10.814 -1.812 0.774 1.00 0.00 C ATOM 325 C GLN A 24 -9.868 -1.064 -0.160 1.00 0.00 C ATOM 326 O GLN A 24 -8.742 -0.736 0.214 1.00 0.00 O ATOM 327 CB GLN A 24 -11.344 -0.862 1.850 1.00 0.00 C ATOM 328 CG GLN A 24 -12.736 -1.221 2.346 1.00 0.00 C ATOM 329 CD GLN A 24 -13.752 -1.303 1.224 1.00 0.00 C ATOM 330 OE1 GLN A 24 -14.010 -0.319 0.531 1.00 0.00 O ATOM 331 NE2 GLN A 24 -14.335 -2.482 1.038 1.00 0.00 N ATOM 0 H GLN A 24 -9.792 -2.775 2.330 1.00 0.00 H new ATOM 0 HA GLN A 24 -11.652 -2.189 0.187 1.00 0.00 H new ATOM 0 HB2 GLN A 24 -10.655 -0.862 2.695 1.00 0.00 H new ATOM 0 HB3 GLN A 24 -11.360 0.152 1.452 1.00 0.00 H new ATOM 0 HG2 GLN A 24 -12.697 -2.178 2.866 1.00 0.00 H new ATOM 0 HG3 GLN A 24 -13.062 -0.477 3.073 1.00 0.00 H new ATOM 0 HE21 GLN A 24 -14.091 -3.272 1.636 1.00 0.00 H new ATOM 0 HE22 GLN A 24 -15.026 -2.598 0.297 1.00 0.00 H new ATOM 340 N TYR A 25 -10.333 -0.798 -1.376 1.00 0.00 N ATOM 341 CA TYR A 25 -9.527 -0.091 -2.364 1.00 0.00 C ATOM 342 C TYR A 25 -9.034 1.243 -1.812 1.00 0.00 C ATOM 343 O TYR A 25 -7.860 1.588 -1.945 1.00 0.00 O ATOM 344 CB TYR A 25 -10.336 0.141 -3.641 1.00 0.00 C ATOM 345 CG TYR A 25 -9.552 0.824 -4.739 1.00 0.00 C ATOM 346 CD1 TYR A 25 -9.189 2.161 -4.633 1.00 0.00 C ATOM 347 CD2 TYR A 25 -9.173 0.131 -5.883 1.00 0.00 C ATOM 348 CE1 TYR A 25 -8.474 2.789 -5.634 1.00 0.00 C ATOM 349 CE2 TYR A 25 -8.456 0.751 -6.888 1.00 0.00 C ATOM 350 CZ TYR A 25 -8.109 2.080 -6.759 1.00 0.00 C ATOM 351 OH TYR A 25 -7.395 2.701 -7.758 1.00 0.00 O ATOM 0 H TYR A 25 -11.263 -1.061 -1.701 1.00 0.00 H new ATOM 0 HA TYR A 25 -8.660 -0.709 -2.598 1.00 0.00 H new ATOM 0 HB2 TYR A 25 -10.701 -0.818 -4.009 1.00 0.00 H new ATOM 0 HB3 TYR A 25 -11.212 0.745 -3.402 1.00 0.00 H new ATOM 0 HD1 TYR A 25 -9.471 2.719 -3.752 1.00 0.00 H new ATOM 0 HD2 TYR A 25 -9.444 -0.909 -5.988 1.00 0.00 H new ATOM 0 HE1 TYR A 25 -8.202 3.830 -5.536 1.00 0.00 H new ATOM 0 HE2 TYR A 25 -8.169 0.198 -7.770 1.00 0.00 H new ATOM 0 HH TYR A 25 -7.217 2.062 -8.479 1.00 0.00 H new ATOM 361 N VAL A 26 -9.941 1.990 -1.190 1.00 0.00 N ATOM 362 CA VAL A 26 -9.601 3.286 -0.615 1.00 0.00 C ATOM 363 C VAL A 26 -8.328 3.199 0.220 1.00 0.00 C ATOM 364 O VAL A 26 -7.568 4.163 0.314 1.00 0.00 O ATOM 365 CB VAL A 26 -10.743 3.827 0.265 1.00 0.00 C ATOM 366 CG1 VAL A 26 -10.325 5.121 0.946 1.00 0.00 C ATOM 367 CG2 VAL A 26 -12.001 4.034 -0.564 1.00 0.00 C ATOM 0 H VAL A 26 -10.917 1.719 -1.072 1.00 0.00 H new ATOM 0 HA VAL A 26 -9.440 3.970 -1.448 1.00 0.00 H new ATOM 0 HB VAL A 26 -10.962 3.091 1.039 1.00 0.00 H new ATOM 0 HG11 VAL A 26 -11.145 5.488 1.564 1.00 0.00 H new ATOM 0 HG12 VAL A 26 -9.453 4.937 1.573 1.00 0.00 H new ATOM 0 HG13 VAL A 26 -10.078 5.867 0.190 1.00 0.00 H new ATOM 0 HG21 VAL A 26 -12.798 4.417 0.074 1.00 0.00 H new ATOM 0 HG22 VAL A 26 -11.798 4.750 -1.360 1.00 0.00 H new ATOM 0 HG23 VAL A 26 -12.310 3.084 -1.000 1.00 0.00 H new ATOM 377 N SER A 27 -8.101 2.037 0.825 1.00 0.00 N ATOM 378 CA SER A 27 -6.922 1.825 1.655 1.00 0.00 C ATOM 379 C SER A 27 -5.664 1.723 0.797 1.00 0.00 C ATOM 380 O SER A 27 -4.588 2.168 1.197 1.00 0.00 O ATOM 381 CB SER A 27 -7.085 0.557 2.495 1.00 0.00 C ATOM 382 OG SER A 27 -6.098 0.487 3.510 1.00 0.00 O ATOM 0 H SER A 27 -8.719 1.228 0.755 1.00 0.00 H new ATOM 0 HA SER A 27 -6.818 2.682 2.320 1.00 0.00 H new ATOM 0 HB2 SER A 27 -8.077 0.541 2.946 1.00 0.00 H new ATOM 0 HB3 SER A 27 -7.013 -0.320 1.852 1.00 0.00 H new ATOM 0 HG SER A 27 -5.451 -0.215 3.289 1.00 0.00 H new ATOM 388 N LEU A 28 -5.809 1.133 -0.384 1.00 0.00 N ATOM 389 CA LEU A 28 -4.686 0.971 -1.301 1.00 0.00 C ATOM 390 C LEU A 28 -4.195 2.324 -1.806 1.00 0.00 C ATOM 391 O LEU A 28 -3.038 2.691 -1.602 1.00 0.00 O ATOM 392 CB LEU A 28 -5.090 0.088 -2.483 1.00 0.00 C ATOM 393 CG LEU A 28 -3.994 -0.205 -3.508 1.00 0.00 C ATOM 394 CD1 LEU A 28 -3.016 -1.234 -2.963 1.00 0.00 C ATOM 395 CD2 LEU A 28 -4.602 -0.685 -4.817 1.00 0.00 C ATOM 0 H LEU A 28 -6.693 0.759 -0.729 1.00 0.00 H new ATOM 0 HA LEU A 28 -3.872 0.490 -0.758 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -5.458 -0.861 -2.093 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -5.924 0.565 -2.999 1.00 0.00 H new ATOM 0 HG LEU A 28 -3.448 0.718 -3.702 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -2.243 -1.430 -3.706 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -2.555 -0.851 -2.052 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -3.548 -2.159 -2.740 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -3.807 -0.889 -5.534 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -5.173 -1.596 -4.640 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -5.262 0.085 -5.216 1.00 0.00 H new ATOM 407 N ILE A 29 -5.084 3.061 -2.464 1.00 0.00 N ATOM 408 CA ILE A 29 -4.742 4.375 -2.994 1.00 0.00 C ATOM 409 C ILE A 29 -4.002 5.212 -1.956 1.00 0.00 C ATOM 410 O ILE A 29 -3.156 6.037 -2.299 1.00 0.00 O ATOM 411 CB ILE A 29 -5.996 5.140 -3.454 1.00 0.00 C ATOM 412 CG1 ILE A 29 -5.602 6.328 -4.335 1.00 0.00 C ATOM 413 CG2 ILE A 29 -6.801 5.610 -2.251 1.00 0.00 C ATOM 414 CD1 ILE A 29 -6.765 6.933 -5.089 1.00 0.00 C ATOM 0 H ILE A 29 -6.045 2.771 -2.643 1.00 0.00 H new ATOM 0 HA ILE A 29 -4.092 4.209 -3.853 1.00 0.00 H new ATOM 0 HB ILE A 29 -6.618 4.466 -4.043 1.00 0.00 H new ATOM 0 HG12 ILE A 29 -5.145 7.096 -3.712 1.00 0.00 H new ATOM 0 HG13 ILE A 29 -4.845 6.005 -5.049 1.00 0.00 H new ATOM 0 HG21 ILE A 29 -7.685 6.149 -2.593 1.00 0.00 H new ATOM 0 HG22 ILE A 29 -7.108 4.748 -1.659 1.00 0.00 H new ATOM 0 HG23 ILE A 29 -6.187 6.270 -1.638 1.00 0.00 H new ATOM 0 HD11 ILE A 29 -6.412 7.769 -5.692 1.00 0.00 H new ATOM 0 HD12 ILE A 29 -7.209 6.179 -5.739 1.00 0.00 H new ATOM 0 HD13 ILE A 29 -7.513 7.287 -4.380 1.00 0.00 H new ATOM 426 N GLU A 30 -4.325 4.990 -0.686 1.00 0.00 N ATOM 427 CA GLU A 30 -3.689 5.724 0.402 1.00 0.00 C ATOM 428 C GLU A 30 -2.282 5.197 0.664 1.00 0.00 C ATOM 429 O GLU A 30 -1.318 5.962 0.713 1.00 0.00 O ATOM 430 CB GLU A 30 -4.530 5.620 1.676 1.00 0.00 C ATOM 431 CG GLU A 30 -5.650 6.644 1.752 1.00 0.00 C ATOM 432 CD GLU A 30 -6.158 6.850 3.166 1.00 0.00 C ATOM 433 OE1 GLU A 30 -5.373 6.643 4.115 1.00 0.00 O ATOM 434 OE2 GLU A 30 -7.341 7.220 3.322 1.00 0.00 O ATOM 0 H GLU A 30 -5.022 4.309 -0.385 1.00 0.00 H new ATOM 0 HA GLU A 30 -3.617 6.771 0.107 1.00 0.00 H new ATOM 0 HB2 GLU A 30 -4.959 4.620 1.737 1.00 0.00 H new ATOM 0 HB3 GLU A 30 -3.879 5.741 2.542 1.00 0.00 H new ATOM 0 HG2 GLU A 30 -5.295 7.595 1.355 1.00 0.00 H new ATOM 0 HG3 GLU A 30 -6.475 6.322 1.117 1.00 0.00 H new ATOM 441 N HIS A 31 -2.170 3.883 0.834 1.00 0.00 N ATOM 442 CA HIS A 31 -0.880 3.252 1.091 1.00 0.00 C ATOM 443 C HIS A 31 0.164 3.718 0.081 1.00 0.00 C ATOM 444 O HIS A 31 1.284 4.069 0.451 1.00 0.00 O ATOM 445 CB HIS A 31 -1.014 1.730 1.039 1.00 0.00 C ATOM 446 CG HIS A 31 0.261 1.029 0.682 1.00 0.00 C ATOM 447 ND1 HIS A 31 1.284 0.823 1.583 1.00 0.00 N ATOM 448 CD2 HIS A 31 0.674 0.482 -0.485 1.00 0.00 C ATOM 449 CE1 HIS A 31 2.272 0.183 0.985 1.00 0.00 C ATOM 450 NE2 HIS A 31 1.927 -0.037 -0.271 1.00 0.00 N ATOM 0 H HIS A 31 -2.957 3.235 0.798 1.00 0.00 H new ATOM 0 HA HIS A 31 -0.551 3.546 2.088 1.00 0.00 H new ATOM 0 HB2 HIS A 31 -1.358 1.370 2.009 1.00 0.00 H new ATOM 0 HB3 HIS A 31 -1.781 1.465 0.311 1.00 0.00 H new ATOM 0 HD1 HIS A 31 1.278 1.119 2.559 1.00 0.00 H new ATOM 0 HD2 HIS A 31 0.121 0.458 -1.412 1.00 0.00 H new ATOM 0 HE1 HIS A 31 3.204 -0.111 1.445 1.00 0.00 H new ATOM 458 N GLN A 32 -0.212 3.718 -1.194 1.00 0.00 N ATOM 459 CA GLN A 32 0.694 4.139 -2.256 1.00 0.00 C ATOM 460 C GLN A 32 1.376 5.456 -1.899 1.00 0.00 C ATOM 461 O GLN A 32 2.535 5.680 -2.248 1.00 0.00 O ATOM 462 CB GLN A 32 -0.067 4.286 -3.575 1.00 0.00 C ATOM 463 CG GLN A 32 -0.527 2.962 -4.163 1.00 0.00 C ATOM 464 CD GLN A 32 0.504 2.346 -5.089 1.00 0.00 C ATOM 465 OE1 GLN A 32 1.094 3.032 -5.924 1.00 0.00 O ATOM 466 NE2 GLN A 32 0.726 1.045 -4.945 1.00 0.00 N ATOM 0 H GLN A 32 -1.136 3.432 -1.516 1.00 0.00 H new ATOM 0 HA GLN A 32 1.461 3.373 -2.370 1.00 0.00 H new ATOM 0 HB2 GLN A 32 -0.936 4.924 -3.414 1.00 0.00 H new ATOM 0 HB3 GLN A 32 0.571 4.793 -4.299 1.00 0.00 H new ATOM 0 HG2 GLN A 32 -0.745 2.265 -3.354 1.00 0.00 H new ATOM 0 HG3 GLN A 32 -1.457 3.115 -4.711 1.00 0.00 H new ATOM 0 HE21 GLN A 32 0.214 0.515 -4.240 1.00 0.00 H new ATOM 0 HE22 GLN A 32 1.409 0.575 -5.540 1.00 0.00 H new ATOM 475 N VAL A 33 0.649 6.324 -1.203 1.00 0.00 N ATOM 476 CA VAL A 33 1.184 7.618 -0.799 1.00 0.00 C ATOM 477 C VAL A 33 2.427 7.452 0.069 1.00 0.00 C ATOM 478 O VAL A 33 3.413 8.173 -0.095 1.00 0.00 O ATOM 479 CB VAL A 33 0.138 8.441 -0.024 1.00 0.00 C ATOM 480 CG1 VAL A 33 0.737 9.755 0.452 1.00 0.00 C ATOM 481 CG2 VAL A 33 -1.090 8.688 -0.887 1.00 0.00 C ATOM 0 H VAL A 33 -0.312 6.154 -0.907 1.00 0.00 H new ATOM 0 HA VAL A 33 1.450 8.149 -1.713 1.00 0.00 H new ATOM 0 HB VAL A 33 -0.170 7.871 0.853 1.00 0.00 H new ATOM 0 HG11 VAL A 33 -0.017 10.322 0.997 1.00 0.00 H new ATOM 0 HG12 VAL A 33 1.583 9.552 1.108 1.00 0.00 H new ATOM 0 HG13 VAL A 33 1.075 10.334 -0.408 1.00 0.00 H new ATOM 0 HG21 VAL A 33 -1.819 9.271 -0.324 1.00 0.00 H new ATOM 0 HG22 VAL A 33 -0.801 9.237 -1.783 1.00 0.00 H new ATOM 0 HG23 VAL A 33 -1.532 7.733 -1.173 1.00 0.00 H new ATOM 491 N LEU A 34 2.375 6.498 0.991 1.00 0.00 N ATOM 492 CA LEU A 34 3.497 6.236 1.885 1.00 0.00 C ATOM 493 C LEU A 34 4.792 6.064 1.098 1.00 0.00 C ATOM 494 O LEU A 34 5.872 6.420 1.573 1.00 0.00 O ATOM 495 CB LEU A 34 3.227 4.984 2.722 1.00 0.00 C ATOM 496 CG LEU A 34 2.171 5.125 3.819 1.00 0.00 C ATOM 497 CD1 LEU A 34 1.646 3.760 4.234 1.00 0.00 C ATOM 498 CD2 LEU A 34 2.744 5.866 5.019 1.00 0.00 C ATOM 0 H LEU A 34 1.568 5.893 1.139 1.00 0.00 H new ATOM 0 HA LEU A 34 3.607 7.093 2.549 1.00 0.00 H new ATOM 0 HB2 LEU A 34 2.920 4.182 2.051 1.00 0.00 H new ATOM 0 HB3 LEU A 34 4.163 4.672 3.185 1.00 0.00 H new ATOM 0 HG LEU A 34 1.338 5.706 3.422 1.00 0.00 H new ATOM 0 HD11 LEU A 34 0.896 3.881 5.015 1.00 0.00 H new ATOM 0 HD12 LEU A 34 1.197 3.266 3.373 1.00 0.00 H new ATOM 0 HD13 LEU A 34 2.469 3.153 4.612 1.00 0.00 H new ATOM 0 HD21 LEU A 34 1.979 5.957 5.790 1.00 0.00 H new ATOM 0 HD22 LEU A 34 3.595 5.312 5.416 1.00 0.00 H new ATOM 0 HD23 LEU A 34 3.069 6.860 4.712 1.00 0.00 H new ATOM 510 N HIS A 35 4.677 5.520 -0.109 1.00 0.00 N ATOM 511 CA HIS A 35 5.839 5.304 -0.965 1.00 0.00 C ATOM 512 C HIS A 35 6.436 6.634 -1.416 1.00 0.00 C ATOM 513 O HIS A 35 7.489 7.048 -0.933 1.00 0.00 O ATOM 514 CB HIS A 35 5.453 4.465 -2.183 1.00 0.00 C ATOM 515 CG HIS A 35 5.183 3.028 -1.860 1.00 0.00 C ATOM 516 ND1 HIS A 35 5.990 2.279 -1.030 1.00 0.00 N ATOM 517 CD2 HIS A 35 4.188 2.202 -2.259 1.00 0.00 C ATOM 518 CE1 HIS A 35 5.504 1.055 -0.934 1.00 0.00 C ATOM 519 NE2 HIS A 35 4.410 0.982 -1.670 1.00 0.00 N ATOM 0 H HIS A 35 3.791 5.221 -0.517 1.00 0.00 H new ATOM 0 HA HIS A 35 6.590 4.766 -0.387 1.00 0.00 H new ATOM 0 HB2 HIS A 35 4.566 4.898 -2.645 1.00 0.00 H new ATOM 0 HB3 HIS A 35 6.255 4.519 -2.920 1.00 0.00 H new ATOM 0 HD1 HIS A 35 6.831 2.618 -0.563 1.00 0.00 H new ATOM 0 HD2 HIS A 35 3.371 2.456 -2.918 1.00 0.00 H new ATOM 0 HE1 HIS A 35 5.929 0.250 -0.352 1.00 0.00 H new ATOM 527 N MET A 36 5.755 7.297 -2.345 1.00 0.00 N ATOM 528 CA MET A 36 6.219 8.580 -2.861 1.00 0.00 C ATOM 529 C MET A 36 6.643 9.502 -1.723 1.00 0.00 C ATOM 530 O MET A 36 7.614 10.248 -1.844 1.00 0.00 O ATOM 531 CB MET A 36 5.120 9.247 -3.691 1.00 0.00 C ATOM 532 CG MET A 36 3.867 9.570 -2.893 1.00 0.00 C ATOM 533 SD MET A 36 2.638 10.464 -3.863 1.00 0.00 S ATOM 534 CE MET A 36 2.647 12.054 -3.038 1.00 0.00 C ATOM 0 H MET A 36 4.881 6.968 -2.755 1.00 0.00 H new ATOM 0 HA MET A 36 7.084 8.396 -3.498 1.00 0.00 H new ATOM 0 HB2 MET A 36 5.512 10.167 -4.125 1.00 0.00 H new ATOM 0 HB3 MET A 36 4.854 8.591 -4.520 1.00 0.00 H new ATOM 0 HG2 MET A 36 3.428 8.644 -2.522 1.00 0.00 H new ATOM 0 HG3 MET A 36 4.139 10.165 -2.021 1.00 0.00 H new ATOM 0 HE1 MET A 36 1.935 12.720 -3.524 1.00 0.00 H new ATOM 0 HE2 MET A 36 2.366 11.923 -1.993 1.00 0.00 H new ATOM 0 HE3 MET A 36 3.646 12.487 -3.094 1.00 0.00 H new ATOM 544 N GLY A 37 5.908 9.446 -0.616 1.00 0.00 N ATOM 545 CA GLY A 37 6.224 10.282 0.527 1.00 0.00 C ATOM 546 C GLY A 37 7.717 10.453 0.725 1.00 0.00 C ATOM 547 O GLY A 37 8.188 11.549 1.027 1.00 0.00 O ATOM 0 H GLY A 37 5.100 8.837 -0.491 1.00 0.00 H new ATOM 0 HA2 GLY A 37 5.764 11.261 0.395 1.00 0.00 H new ATOM 0 HA3 GLY A 37 5.789 9.843 1.425 1.00 0.00 H new ATOM 551 N GLN A 38 8.463 9.366 0.557 1.00 0.00 N ATOM 552 CA GLN A 38 9.912 9.400 0.722 1.00 0.00 C ATOM 553 C GLN A 38 10.525 10.534 -0.093 1.00 0.00 C ATOM 554 O GLN A 38 10.066 10.842 -1.193 1.00 0.00 O ATOM 555 CB GLN A 38 10.526 8.064 0.303 1.00 0.00 C ATOM 556 CG GLN A 38 10.494 7.824 -1.198 1.00 0.00 C ATOM 557 CD GLN A 38 11.581 8.581 -1.934 1.00 0.00 C ATOM 558 OE1 GLN A 38 12.712 8.687 -1.457 1.00 0.00 O ATOM 559 NE2 GLN A 38 11.245 9.114 -3.103 1.00 0.00 N ATOM 0 H GLN A 38 8.088 8.451 0.307 1.00 0.00 H new ATOM 0 HA GLN A 38 10.129 9.576 1.776 1.00 0.00 H new ATOM 0 HB2 GLN A 38 11.560 8.025 0.647 1.00 0.00 H new ATOM 0 HB3 GLN A 38 9.993 7.256 0.803 1.00 0.00 H new ATOM 0 HG2 GLN A 38 10.603 6.757 -1.394 1.00 0.00 H new ATOM 0 HG3 GLN A 38 9.521 8.122 -1.589 1.00 0.00 H new ATOM 0 HE21 GLN A 38 10.296 9.002 -3.461 1.00 0.00 H new ATOM 0 HE22 GLN A 38 11.936 9.635 -3.643 1.00 0.00 H new ATOM 568 N LYS A 39 11.566 11.153 0.454 1.00 0.00 N ATOM 569 CA LYS A 39 12.245 12.252 -0.222 1.00 0.00 C ATOM 570 C LYS A 39 13.750 12.011 -0.276 1.00 0.00 C ATOM 571 O LYS A 39 14.342 11.507 0.677 1.00 0.00 O ATOM 572 CB LYS A 39 11.954 13.574 0.492 1.00 0.00 C ATOM 573 CG LYS A 39 11.996 14.783 -0.426 1.00 0.00 C ATOM 574 CD LYS A 39 12.195 16.071 0.356 1.00 0.00 C ATOM 575 CE LYS A 39 10.868 16.652 0.819 1.00 0.00 C ATOM 576 NZ LYS A 39 10.462 16.118 2.148 1.00 0.00 N ATOM 0 H LYS A 39 11.958 10.912 1.364 1.00 0.00 H new ATOM 0 HA LYS A 39 11.867 12.307 -1.243 1.00 0.00 H new ATOM 0 HB2 LYS A 39 10.971 13.517 0.958 1.00 0.00 H new ATOM 0 HB3 LYS A 39 12.680 13.712 1.294 1.00 0.00 H new ATOM 0 HG2 LYS A 39 12.805 14.665 -1.147 1.00 0.00 H new ATOM 0 HG3 LYS A 39 11.068 14.841 -0.995 1.00 0.00 H new ATOM 0 HD2 LYS A 39 12.831 15.879 1.220 1.00 0.00 H new ATOM 0 HD3 LYS A 39 12.715 16.799 -0.266 1.00 0.00 H new ATOM 0 HE2 LYS A 39 10.946 17.738 0.872 1.00 0.00 H new ATOM 0 HE3 LYS A 39 10.096 16.424 0.085 1.00 0.00 H new ATOM 0 HZ1 LYS A 39 9.752 16.748 2.573 1.00 0.00 H new ATOM 0 HZ2 LYS A 39 10.056 15.168 2.031 1.00 0.00 H new ATOM 0 HZ3 LYS A 39 11.294 16.065 2.770 1.00 0.00 H new ATOM 590 N ASN A 40 14.363 12.377 -1.397 1.00 0.00 N ATOM 591 CA ASN A 40 15.800 12.201 -1.575 1.00 0.00 C ATOM 592 C ASN A 40 16.476 13.532 -1.892 1.00 0.00 C ATOM 593 O ASN A 40 15.840 14.458 -2.395 1.00 0.00 O ATOM 594 CB ASN A 40 16.078 11.196 -2.694 1.00 0.00 C ATOM 595 CG ASN A 40 17.487 10.639 -2.635 1.00 0.00 C ATOM 596 OD1 ASN A 40 18.418 11.214 -3.201 1.00 0.00 O ATOM 597 ND2 ASN A 40 17.651 9.515 -1.948 1.00 0.00 N ATOM 0 H ASN A 40 13.887 12.797 -2.196 1.00 0.00 H new ATOM 0 HA ASN A 40 16.212 11.817 -0.641 1.00 0.00 H new ATOM 0 HB2 ASN A 40 15.363 10.376 -2.628 1.00 0.00 H new ATOM 0 HB3 ASN A 40 15.921 11.678 -3.659 1.00 0.00 H new ATOM 0 HD21 ASN A 40 18.577 9.094 -1.873 1.00 0.00 H new ATOM 0 HD22 ASN A 40 16.851 9.073 -1.495 1.00 0.00 H new ATOM 604 N SER A 41 17.768 13.619 -1.593 1.00 0.00 N ATOM 605 CA SER A 41 18.530 14.837 -1.843 1.00 0.00 C ATOM 606 C SER A 41 18.054 15.971 -0.940 1.00 0.00 C ATOM 607 O SER A 41 17.882 17.104 -1.385 1.00 0.00 O ATOM 608 CB SER A 41 18.403 15.251 -3.311 1.00 0.00 C ATOM 609 OG SER A 41 19.385 16.212 -3.656 1.00 0.00 O ATOM 0 H SER A 41 18.309 12.861 -1.177 1.00 0.00 H new ATOM 0 HA SER A 41 19.577 14.633 -1.619 1.00 0.00 H new ATOM 0 HB2 SER A 41 18.508 14.374 -3.950 1.00 0.00 H new ATOM 0 HB3 SER A 41 17.409 15.661 -3.492 1.00 0.00 H new ATOM 0 HG SER A 41 19.320 16.979 -3.049 1.00 0.00 H new ATOM 615 N GLY A 42 17.842 15.654 0.334 1.00 0.00 N ATOM 616 CA GLY A 42 17.388 16.656 1.281 1.00 0.00 C ATOM 617 C GLY A 42 17.316 16.123 2.699 1.00 0.00 C ATOM 618 O GLY A 42 16.248 16.066 3.310 1.00 0.00 O ATOM 0 H GLY A 42 17.976 14.722 0.727 1.00 0.00 H new ATOM 0 HA2 GLY A 42 18.063 17.512 1.251 1.00 0.00 H new ATOM 0 HA3 GLY A 42 16.404 17.016 0.981 1.00 0.00 H new ATOM 622 N PRO A 43 18.473 15.718 3.243 1.00 0.00 N ATOM 623 CA PRO A 43 18.563 15.179 4.603 1.00 0.00 C ATOM 624 C PRO A 43 18.322 16.245 5.666 1.00 0.00 C ATOM 625 O PRO A 43 18.365 17.441 5.380 1.00 0.00 O ATOM 626 CB PRO A 43 20.000 14.657 4.684 1.00 0.00 C ATOM 627 CG PRO A 43 20.753 15.466 3.684 1.00 0.00 C ATOM 628 CD PRO A 43 19.784 15.757 2.572 1.00 0.00 C ATOM 0 HA PRO A 43 17.807 14.416 4.790 1.00 0.00 H new ATOM 0 HB2 PRO A 43 20.411 14.783 5.686 1.00 0.00 H new ATOM 0 HB3 PRO A 43 20.049 13.593 4.451 1.00 0.00 H new ATOM 0 HG2 PRO A 43 21.125 16.389 4.129 1.00 0.00 H new ATOM 0 HG3 PRO A 43 21.620 14.919 3.313 1.00 0.00 H new ATOM 0 HD2 PRO A 43 19.974 16.729 2.118 1.00 0.00 H new ATOM 0 HD3 PRO A 43 19.851 15.015 1.776 1.00 0.00 H new ATOM 636 N SER A 44 18.070 15.803 6.894 1.00 0.00 N ATOM 637 CA SER A 44 17.819 16.719 8.000 1.00 0.00 C ATOM 638 C SER A 44 19.001 16.743 8.965 1.00 0.00 C ATOM 639 O SER A 44 19.360 15.721 9.550 1.00 0.00 O ATOM 640 CB SER A 44 16.546 16.316 8.746 1.00 0.00 C ATOM 641 OG SER A 44 16.788 15.223 9.615 1.00 0.00 O ATOM 0 H SER A 44 18.034 14.816 7.148 1.00 0.00 H new ATOM 0 HA SER A 44 17.688 17.719 7.587 1.00 0.00 H new ATOM 0 HB2 SER A 44 16.173 17.165 9.319 1.00 0.00 H new ATOM 0 HB3 SER A 44 15.770 16.049 8.029 1.00 0.00 H new ATOM 0 HG SER A 44 17.733 14.968 9.564 1.00 0.00 H new ATOM 647 N SER A 45 19.602 17.917 9.125 1.00 0.00 N ATOM 648 CA SER A 45 20.747 18.075 10.015 1.00 0.00 C ATOM 649 C SER A 45 20.497 17.378 11.349 1.00 0.00 C ATOM 650 O SER A 45 19.829 17.919 12.229 1.00 0.00 O ATOM 651 CB SER A 45 21.037 19.559 10.248 1.00 0.00 C ATOM 652 OG SER A 45 22.393 19.763 10.607 1.00 0.00 O ATOM 0 H SER A 45 19.316 18.773 8.650 1.00 0.00 H new ATOM 0 HA SER A 45 21.613 17.613 9.540 1.00 0.00 H new ATOM 0 HB2 SER A 45 20.808 20.124 9.344 1.00 0.00 H new ATOM 0 HB3 SER A 45 20.387 19.940 11.036 1.00 0.00 H new ATOM 0 HG SER A 45 22.554 20.719 10.749 1.00 0.00 H new ATOM 658 N GLY A 46 21.040 16.173 11.491 1.00 0.00 N ATOM 659 CA GLY A 46 20.865 15.420 12.719 1.00 0.00 C ATOM 660 C GLY A 46 21.768 14.205 12.788 1.00 0.00 C ATOM 661 O GLY A 46 22.005 13.695 13.882 1.00 0.00 O ATOM 0 H GLY A 46 21.598 15.705 10.777 1.00 0.00 H new ATOM 0 HA2 GLY A 46 21.068 16.069 13.571 1.00 0.00 H new ATOM 0 HA3 GLY A 46 19.826 15.102 12.801 1.00 0.00 H new TER 665 GLY A 46 HETATM 666 ZN ZN A 181 3.657 -0.869 -1.065 1.00 0.00 ZN