USER MOD reduce.3.24.130724 H: found=0, std=0, add=234, rem=0, adj=11 USER MOD reduce.3.24.130724 removed 237 hydrogens (10 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 15 SEP H2 : A 15 SEP N : A 14 LYS C :(H bumps) USER MOD NoAdj-H: A 21 SEP H2 : A 21 SEP N : A 20 PRO C :(H bumps) USER MOD NoAdj-H: A 21 SEP H : A 21 SEP N : A 20 PRO C :(H bumps) USER MOD Set 1.1: A 3 SER OG : rot 60:sc= 1.31 USER MOD Set 1.2: A 9 SER OG : rot 68:sc= 1.25 USER MOD Set 2.1: A 1 MET N :NH3+ 167:sc= 2.34 (180deg=0.685) USER MOD Set 2.2: A 8 SER OG : rot 180:sc= 0.948 USER MOD Single : A 1 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 4 SER OG : rot 180:sc= 0 USER MOD Single : A 6 CYS SG : rot 180:sc= 0 USER MOD Single : A 10 TYR OH : rot 109:sc= 1.41 USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 17 ASN : amide:sc= -1.29! C(o=-1.3!,f=-8.3!) USER MOD Single : A 18 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 22 LYS NZ :NH3+ -174:sc= 0.65 (180deg=0.476) USER MOD Single : A 23 THR OG1 : rot 180:sc= 0 USER MOD Single : A 24 CYS SG : rot 172:sc= -0.0199 USER MOD Single : A 26 LYS NZ :NH3+ -166:sc= 2.37 (180deg=0.868!) USER MOD Single : A 29 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 1 -40.047 29.114 2.831 1.00 0.56 N ATOM 2 CA MET A 1 -39.940 28.283 1.592 1.00 0.57 C ATOM 3 C MET A 1 -38.717 27.360 1.677 1.00 0.48 C ATOM 4 O MET A 1 -37.629 27.791 2.002 1.00 0.46 O ATOM 5 CB MET A 1 -39.778 29.287 0.446 1.00 0.67 C ATOM 6 CG MET A 1 -39.926 28.566 -0.898 1.00 1.03 C ATOM 7 SD MET A 1 -41.620 27.953 -1.072 1.00 2.28 S ATOM 8 CE MET A 1 -41.567 27.644 -2.855 1.00 2.93 C ATOM 0 H1 MET A 1 -40.734 29.880 2.677 1.00 0.56 H new ATOM 0 H2 MET A 1 -40.364 28.518 3.622 1.00 0.56 H new ATOM 0 H3 MET A 1 -39.118 29.522 3.056 1.00 0.56 H new ATOM 0 HA MET A 1 -40.812 27.644 1.450 1.00 0.57 H new ATOM 0 HB2 MET A 1 -40.527 30.075 0.531 1.00 0.67 H new ATOM 0 HB3 MET A 1 -38.801 29.768 0.506 1.00 0.67 H new ATOM 0 HG2 MET A 1 -39.689 29.246 -1.716 1.00 1.03 H new ATOM 0 HG3 MET A 1 -39.220 27.737 -0.958 1.00 1.03 H new ATOM 0 HE1 MET A 1 -42.529 27.253 -3.185 1.00 2.93 H new ATOM 0 HE2 MET A 1 -41.354 28.575 -3.380 1.00 2.93 H new ATOM 0 HE3 MET A 1 -40.785 26.917 -3.075 1.00 2.93 H new ATOM 20 N ILE A 2 -38.890 26.095 1.383 1.00 0.58 N ATOM 21 CA ILE A 2 -37.732 25.144 1.445 1.00 0.55 C ATOM 22 C ILE A 2 -36.736 25.468 0.319 1.00 0.51 C ATOM 23 O ILE A 2 -36.894 25.039 -0.809 1.00 0.64 O ATOM 24 CB ILE A 2 -38.347 23.744 1.265 1.00 0.69 C ATOM 25 CG1 ILE A 2 -39.043 23.309 2.568 1.00 0.77 C ATOM 26 CG2 ILE A 2 -37.252 22.727 0.912 1.00 0.73 C ATOM 27 CD1 ILE A 2 -38.001 23.049 3.661 1.00 0.81 C ATOM 0 H ILE A 2 -39.778 25.679 1.104 1.00 0.58 H new ATOM 0 HA ILE A 2 -37.180 25.212 2.383 1.00 0.55 H new ATOM 0 HB ILE A 2 -39.076 23.783 0.456 1.00 0.69 H new ATOM 0 HG12 ILE A 2 -39.738 24.083 2.894 1.00 0.77 H new ATOM 0 HG13 ILE A 2 -39.630 22.407 2.392 1.00 0.77 H new ATOM 0 HG21 ILE A 2 -37.698 21.740 0.787 1.00 0.73 H new ATOM 0 HG22 ILE A 2 -36.764 23.025 -0.016 1.00 0.73 H new ATOM 0 HG23 ILE A 2 -36.515 22.693 1.714 1.00 0.73 H new ATOM 0 HD11 ILE A 2 -38.504 22.742 4.578 1.00 0.81 H new ATOM 0 HD12 ILE A 2 -37.323 22.259 3.337 1.00 0.81 H new ATOM 0 HD13 ILE A 2 -37.433 23.961 3.847 1.00 0.81 H new ATOM 39 N SER A 3 -35.713 26.231 0.618 1.00 0.45 N ATOM 40 CA SER A 3 -34.710 26.588 -0.433 1.00 0.47 C ATOM 41 C SER A 3 -33.601 25.527 -0.494 1.00 0.50 C ATOM 42 O SER A 3 -32.481 25.761 -0.078 1.00 0.56 O ATOM 43 CB SER A 3 -34.147 27.953 -0.018 1.00 0.45 C ATOM 44 OG SER A 3 -33.695 27.900 1.333 1.00 0.42 O ATOM 0 H SER A 3 -35.530 26.621 1.542 1.00 0.45 H new ATOM 0 HA SER A 3 -35.156 26.630 -1.427 1.00 0.47 H new ATOM 0 HB2 SER A 3 -33.324 28.232 -0.676 1.00 0.45 H new ATOM 0 HB3 SER A 3 -34.914 28.720 -0.124 1.00 0.45 H new ATOM 0 HG SER A 3 -32.999 27.216 1.418 1.00 0.42 H new ATOM 50 N SER A 4 -33.917 24.364 -1.018 1.00 0.54 N ATOM 51 CA SER A 4 -32.908 23.254 -1.132 1.00 0.63 C ATOM 52 C SER A 4 -32.395 22.800 0.245 1.00 0.61 C ATOM 53 O SER A 4 -31.366 22.158 0.346 1.00 0.70 O ATOM 54 CB SER A 4 -31.764 23.831 -1.967 1.00 0.73 C ATOM 55 OG SER A 4 -31.501 22.964 -3.061 1.00 0.98 O ATOM 0 H SER A 4 -34.843 24.132 -1.377 1.00 0.54 H new ATOM 0 HA SER A 4 -33.351 22.370 -1.590 1.00 0.63 H new ATOM 0 HB2 SER A 4 -32.028 24.824 -2.330 1.00 0.73 H new ATOM 0 HB3 SER A 4 -30.870 23.943 -1.353 1.00 0.73 H new ATOM 0 HG SER A 4 -30.769 23.331 -3.600 1.00 0.98 H new ATOM 61 N VAL A 5 -33.103 23.116 1.301 1.00 0.55 N ATOM 62 CA VAL A 5 -32.660 22.698 2.667 1.00 0.58 C ATOM 63 C VAL A 5 -33.890 22.399 3.533 1.00 0.56 C ATOM 64 O VAL A 5 -34.986 22.835 3.240 1.00 0.56 O ATOM 65 CB VAL A 5 -31.881 23.894 3.240 1.00 0.57 C ATOM 66 CG1 VAL A 5 -31.217 23.490 4.559 1.00 0.66 C ATOM 67 CG2 VAL A 5 -30.789 24.335 2.259 1.00 0.65 C ATOM 0 H VAL A 5 -33.973 23.648 1.275 1.00 0.55 H new ATOM 0 HA VAL A 5 -32.043 21.800 2.642 1.00 0.58 H new ATOM 0 HB VAL A 5 -32.578 24.716 3.405 1.00 0.57 H new ATOM 0 HG11 VAL A 5 -30.665 24.339 4.964 1.00 0.66 H new ATOM 0 HG12 VAL A 5 -31.982 23.181 5.272 1.00 0.66 H new ATOM 0 HG13 VAL A 5 -30.530 22.662 4.382 1.00 0.66 H new ATOM 0 HG21 VAL A 5 -30.245 25.182 2.677 1.00 0.65 H new ATOM 0 HG22 VAL A 5 -30.098 23.509 2.088 1.00 0.65 H new ATOM 0 HG23 VAL A 5 -31.246 24.628 1.314 1.00 0.65 H new ATOM 77 N CYS A 6 -33.710 21.666 4.600 1.00 0.60 N ATOM 78 CA CYS A 6 -34.864 21.337 5.502 1.00 0.65 C ATOM 79 C CYS A 6 -35.494 22.614 6.083 1.00 0.58 C ATOM 80 O CYS A 6 -36.640 22.617 6.486 1.00 0.63 O ATOM 81 CB CYS A 6 -34.264 20.495 6.629 1.00 0.77 C ATOM 82 SG CYS A 6 -33.883 18.835 6.013 1.00 0.96 S ATOM 0 H CYS A 6 -32.813 21.278 4.890 1.00 0.60 H new ATOM 0 HA CYS A 6 -35.653 20.813 4.962 1.00 0.65 H new ATOM 0 HB2 CYS A 6 -33.359 20.969 7.008 1.00 0.77 H new ATOM 0 HB3 CYS A 6 -34.964 20.433 7.462 1.00 0.77 H new ATOM 0 HG CYS A 6 -33.371 18.123 6.973 1.00 0.96 H new ATOM 88 N VAL A 7 -34.750 23.692 6.135 1.00 0.53 N ATOM 89 CA VAL A 7 -35.303 24.962 6.697 1.00 0.51 C ATOM 90 C VAL A 7 -36.133 25.695 5.637 1.00 0.44 C ATOM 91 O VAL A 7 -36.002 25.453 4.451 1.00 0.40 O ATOM 92 CB VAL A 7 -34.086 25.810 7.097 1.00 0.50 C ATOM 93 CG1 VAL A 7 -34.518 26.885 8.096 1.00 0.61 C ATOM 94 CG2 VAL A 7 -33.018 24.928 7.751 1.00 0.61 C ATOM 0 H VAL A 7 -33.784 23.746 5.812 1.00 0.53 H new ATOM 0 HA VAL A 7 -35.957 24.772 7.548 1.00 0.51 H new ATOM 0 HB VAL A 7 -33.674 26.275 6.201 1.00 0.50 H new ATOM 0 HG11 VAL A 7 -33.654 27.486 8.380 1.00 0.61 H new ATOM 0 HG12 VAL A 7 -35.272 27.526 7.638 1.00 0.61 H new ATOM 0 HG13 VAL A 7 -34.936 26.410 8.983 1.00 0.61 H new ATOM 0 HG21 VAL A 7 -32.161 25.541 8.030 1.00 0.61 H new ATOM 0 HG22 VAL A 7 -33.432 24.456 8.642 1.00 0.61 H new ATOM 0 HG23 VAL A 7 -32.700 24.159 7.047 1.00 0.61 H new ATOM 104 N SER A 8 -36.980 26.596 6.058 1.00 0.47 N ATOM 105 CA SER A 8 -37.821 27.355 5.080 1.00 0.46 C ATOM 106 C SER A 8 -37.121 28.653 4.639 1.00 0.38 C ATOM 107 O SER A 8 -37.754 29.549 4.110 1.00 0.40 O ATOM 108 CB SER A 8 -39.121 27.666 5.825 1.00 0.57 C ATOM 109 OG SER A 8 -40.211 27.582 4.914 1.00 0.67 O ATOM 0 H SER A 8 -37.128 26.841 7.037 1.00 0.47 H new ATOM 0 HA SER A 8 -37.999 26.781 4.171 1.00 0.46 H new ATOM 0 HB2 SER A 8 -39.262 26.963 6.646 1.00 0.57 H new ATOM 0 HB3 SER A 8 -39.074 28.663 6.264 1.00 0.57 H new ATOM 0 HG SER A 8 -41.047 27.779 5.385 1.00 0.67 H new ATOM 115 N SER A 9 -35.822 28.759 4.848 1.00 0.33 N ATOM 116 CA SER A 9 -35.049 29.988 4.438 1.00 0.29 C ATOM 117 C SER A 9 -35.379 31.212 5.313 1.00 0.27 C ATOM 118 O SER A 9 -34.503 31.999 5.613 1.00 0.27 O ATOM 119 CB SER A 9 -35.421 30.246 2.975 1.00 0.33 C ATOM 120 OG SER A 9 -34.233 30.305 2.194 1.00 0.34 O ATOM 0 H SER A 9 -35.257 28.035 5.292 1.00 0.33 H new ATOM 0 HA SER A 9 -33.979 29.824 4.565 1.00 0.29 H new ATOM 0 HB2 SER A 9 -36.073 29.453 2.608 1.00 0.33 H new ATOM 0 HB3 SER A 9 -35.975 31.181 2.887 1.00 0.33 H new ATOM 0 HG SER A 9 -33.821 29.417 2.158 1.00 0.34 H new ATOM 126 N TYR A 10 -36.625 31.368 5.722 1.00 0.30 N ATOM 127 CA TYR A 10 -37.053 32.526 6.583 1.00 0.32 C ATOM 128 C TYR A 10 -36.280 33.819 6.250 1.00 0.32 C ATOM 129 O TYR A 10 -35.912 34.053 5.114 1.00 0.32 O ATOM 130 CB TYR A 10 -36.840 32.055 8.041 1.00 0.33 C ATOM 131 CG TYR A 10 -35.371 31.875 8.371 1.00 0.31 C ATOM 132 CD1 TYR A 10 -34.717 30.686 8.030 1.00 0.31 C ATOM 133 CD2 TYR A 10 -34.672 32.888 9.036 1.00 0.32 C ATOM 134 CE1 TYR A 10 -33.368 30.516 8.346 1.00 0.32 C ATOM 135 CE2 TYR A 10 -33.323 32.718 9.355 1.00 0.32 C ATOM 136 CZ TYR A 10 -32.668 31.532 9.010 1.00 0.32 C ATOM 137 OH TYR A 10 -31.335 31.362 9.318 1.00 0.34 O ATOM 0 H TYR A 10 -37.380 30.723 5.488 1.00 0.30 H new ATOM 0 HA TYR A 10 -38.095 32.792 6.408 1.00 0.32 H new ATOM 0 HB2 TYR A 10 -37.279 32.782 8.725 1.00 0.33 H new ATOM 0 HB3 TYR A 10 -37.365 31.113 8.198 1.00 0.33 H new ATOM 0 HD1 TYR A 10 -35.256 29.900 7.522 1.00 0.31 H new ATOM 0 HD2 TYR A 10 -35.177 33.804 9.304 1.00 0.32 H new ATOM 0 HE1 TYR A 10 -32.863 29.600 8.078 1.00 0.32 H new ATOM 0 HE2 TYR A 10 -32.786 33.502 9.868 1.00 0.32 H new ATOM 0 HH TYR A 10 -30.790 31.941 8.745 1.00 0.34 H new ATOM 147 N ARG A 11 -36.060 34.669 7.224 1.00 0.34 N ATOM 148 CA ARG A 11 -35.324 35.953 6.969 1.00 0.36 C ATOM 149 C ARG A 11 -33.997 35.701 6.233 1.00 0.33 C ATOM 150 O ARG A 11 -33.524 36.546 5.496 1.00 0.38 O ATOM 151 CB ARG A 11 -35.055 36.543 8.358 1.00 0.42 C ATOM 152 CG ARG A 11 -36.362 37.060 8.966 1.00 0.52 C ATOM 153 CD ARG A 11 -36.727 38.406 8.334 1.00 0.62 C ATOM 154 NE ARG A 11 -38.001 38.153 7.599 1.00 0.68 N ATOM 155 CZ ARG A 11 -39.144 38.301 8.203 1.00 0.85 C ATOM 156 NH1 ARG A 11 -39.666 39.487 8.320 1.00 1.04 N ATOM 157 NH2 ARG A 11 -39.764 37.262 8.686 1.00 1.04 N ATOM 0 H ARG A 11 -36.359 34.530 8.189 1.00 0.34 H new ATOM 0 HA ARG A 11 -35.904 36.624 6.336 1.00 0.36 H new ATOM 0 HB2 ARG A 11 -34.617 35.784 9.007 1.00 0.42 H new ATOM 0 HB3 ARG A 11 -34.332 37.355 8.284 1.00 0.42 H new ATOM 0 HG2 ARG A 11 -37.163 36.339 8.798 1.00 0.52 H new ATOM 0 HG3 ARG A 11 -36.254 37.171 10.045 1.00 0.52 H new ATOM 0 HD2 ARG A 11 -36.856 39.177 9.094 1.00 0.62 H new ATOM 0 HD3 ARG A 11 -35.944 38.751 7.659 1.00 0.62 H new ATOM 0 HE ARG A 11 -37.976 37.864 6.621 1.00 0.68 H new ATOM 0 HH11 ARG A 11 -39.179 40.298 7.939 1.00 1.04 H new ATOM 0 HH12 ARG A 11 -40.562 39.605 8.793 1.00 1.04 H new ATOM 0 HH21 ARG A 11 -39.353 36.333 8.591 1.00 1.04 H new ATOM 0 HH22 ARG A 11 -40.660 37.377 9.160 1.00 1.04 H new ATOM 171 N GLY A 12 -33.397 34.548 6.422 1.00 0.30 N ATOM 172 CA GLY A 12 -32.110 34.250 5.728 1.00 0.31 C ATOM 173 C GLY A 12 -31.458 32.997 6.313 1.00 0.27 C ATOM 174 O GLY A 12 -30.842 33.039 7.362 1.00 0.30 O ATOM 0 H GLY A 12 -33.745 33.804 7.027 1.00 0.30 H new ATOM 0 HA2 GLY A 12 -32.290 34.108 4.662 1.00 0.31 H new ATOM 0 HA3 GLY A 12 -31.433 35.098 5.827 1.00 0.31 H new ATOM 178 N ARG A 13 -31.563 31.888 5.617 1.00 0.26 N ATOM 179 CA ARG A 13 -30.926 30.615 6.094 1.00 0.27 C ATOM 180 C ARG A 13 -29.418 30.810 6.320 1.00 0.29 C ATOM 181 O ARG A 13 -28.778 30.019 6.987 1.00 0.36 O ATOM 182 CB ARG A 13 -31.170 29.607 4.969 1.00 0.31 C ATOM 183 CG ARG A 13 -31.855 28.367 5.543 1.00 0.34 C ATOM 184 CD ARG A 13 -30.810 27.276 5.800 1.00 0.40 C ATOM 185 NE ARG A 13 -30.163 27.645 7.095 1.00 0.40 N ATOM 186 CZ ARG A 13 -30.437 26.972 8.176 1.00 0.41 C ATOM 187 NH1 ARG A 13 -29.987 25.760 8.318 1.00 0.51 N ATOM 188 NH2 ARG A 13 -31.153 27.515 9.116 1.00 0.49 N ATOM 0 H ARG A 13 -32.066 31.809 4.733 1.00 0.26 H new ATOM 0 HA ARG A 13 -31.343 30.283 7.045 1.00 0.27 H new ATOM 0 HB2 ARG A 13 -31.792 30.054 4.193 1.00 0.31 H new ATOM 0 HB3 ARG A 13 -30.225 29.331 4.501 1.00 0.31 H new ATOM 0 HG2 ARG A 13 -32.368 28.619 6.471 1.00 0.34 H new ATOM 0 HG3 ARG A 13 -32.612 28.003 4.849 1.00 0.34 H new ATOM 0 HD2 ARG A 13 -31.275 26.292 5.859 1.00 0.40 H new ATOM 0 HD3 ARG A 13 -30.079 27.234 4.993 1.00 0.40 H new ATOM 0 HE ARG A 13 -29.506 28.425 7.133 1.00 0.40 H new ATOM 0 HH11 ARG A 13 -29.420 25.337 7.583 1.00 0.51 H new ATOM 0 HH12 ARG A 13 -30.201 25.232 9.164 1.00 0.51 H new ATOM 0 HH21 ARG A 13 -31.500 28.468 9.007 1.00 0.49 H new ATOM 0 HH22 ARG A 13 -31.368 26.988 9.963 1.00 0.49 H new ATOM 202 N LYS A 14 -28.855 31.862 5.774 1.00 0.30 N ATOM 203 CA LYS A 14 -27.395 32.135 5.950 1.00 0.36 C ATOM 204 C LYS A 14 -27.100 32.506 7.405 1.00 0.35 C ATOM 205 O LYS A 14 -26.059 32.182 7.942 1.00 0.40 O ATOM 206 CB LYS A 14 -27.102 33.340 5.047 1.00 0.39 C ATOM 207 CG LYS A 14 -27.652 33.103 3.635 1.00 0.41 C ATOM 208 CD LYS A 14 -28.161 34.428 3.059 1.00 0.50 C ATOM 209 CE LYS A 14 -27.361 34.787 1.802 1.00 0.95 C ATOM 210 NZ LYS A 14 -28.318 35.532 0.930 1.00 1.12 N ATOM 0 H LYS A 14 -29.352 32.550 5.208 1.00 0.30 H new ATOM 0 HA LYS A 14 -26.786 31.266 5.699 1.00 0.36 H new ATOM 0 HB2 LYS A 14 -27.551 34.238 5.472 1.00 0.39 H new ATOM 0 HB3 LYS A 14 -26.027 33.513 5.000 1.00 0.39 H new ATOM 0 HG2 LYS A 14 -26.873 32.690 2.994 1.00 0.41 H new ATOM 0 HG3 LYS A 14 -28.460 32.372 3.665 1.00 0.41 H new ATOM 0 HD2 LYS A 14 -29.221 34.347 2.816 1.00 0.50 H new ATOM 0 HD3 LYS A 14 -28.064 35.220 3.802 1.00 0.50 H new ATOM 0 HE2 LYS A 14 -26.494 35.400 2.048 1.00 0.95 H new ATOM 0 HE3 LYS A 14 -26.988 33.892 1.303 1.00 0.95 H new ATOM 0 HZ1 LYS A 14 -27.840 35.811 0.049 1.00 1.12 H new ATOM 0 HZ2 LYS A 14 -29.130 34.922 0.705 1.00 1.12 H new ATOM 0 HZ3 LYS A 14 -28.651 36.383 1.427 1.00 1.12 H new HETATM 224 N SEP A 15 -28.012 33.206 8.026 1.00 0.32 N HETATM 225 CA SEP A 15 -27.815 33.645 9.448 1.00 0.32 C HETATM 226 CB SEP A 15 -29.043 34.497 9.780 1.00 0.32 C HETATM 227 OG SEP A 15 -28.817 35.839 9.332 1.00 0.45 O HETATM 228 C SEP A 15 -27.702 32.446 10.404 1.00 0.29 C HETATM 229 O SEP A 15 -26.615 32.069 10.796 1.00 0.39 O HETATM 230 P SEP A 15 -28.572 37.026 10.393 1.00 0.57 P HETATM 231 O1P SEP A 15 -29.879 37.399 10.977 1.00 0.87 O HETATM 232 O2P SEP A 15 -27.451 36.635 11.277 1.00 0.92 O HETATM 233 O3P SEP A 15 -28.076 38.236 9.456 1.00 0.68 O HETATM 0 HB3 SEP A 15 -29.929 34.084 9.298 1.00 0.32 H new HETATM 0 HB2 SEP A 15 -29.230 34.485 10.854 1.00 0.32 H new HETATM 0 HA SEP A 15 -26.886 34.202 9.565 1.00 0.32 H new HETATM 0 H SEP A 15 -28.845 33.496 7.513 1.00 0.32 H new ATOM 239 N GLY A 16 -28.807 31.853 10.802 1.00 0.25 N ATOM 240 CA GLY A 16 -28.734 30.698 11.748 1.00 0.30 C ATOM 241 C GLY A 16 -28.446 31.217 13.163 1.00 0.26 C ATOM 242 O GLY A 16 -28.413 32.411 13.402 1.00 0.35 O ATOM 0 H GLY A 16 -29.748 32.119 10.513 1.00 0.25 H new ATOM 0 HA2 GLY A 16 -29.672 30.144 11.736 1.00 0.30 H new ATOM 0 HA3 GLY A 16 -27.951 30.007 11.436 1.00 0.30 H new ATOM 246 N ASN A 17 -28.235 30.333 14.104 1.00 0.23 N ATOM 247 CA ASN A 17 -27.950 30.786 15.501 1.00 0.22 C ATOM 248 C ASN A 17 -26.437 30.938 15.718 1.00 0.23 C ATOM 249 O ASN A 17 -25.755 30.006 16.103 1.00 0.30 O ATOM 250 CB ASN A 17 -28.530 29.694 16.406 1.00 0.26 C ATOM 251 CG ASN A 17 -29.999 30.004 16.719 1.00 0.27 C ATOM 252 OD1 ASN A 17 -30.651 30.729 15.991 1.00 0.32 O ATOM 253 ND2 ASN A 17 -30.551 29.485 17.779 1.00 0.32 N ATOM 0 H ASN A 17 -28.247 29.322 13.968 1.00 0.23 H new ATOM 0 HA ASN A 17 -28.392 31.759 15.715 1.00 0.22 H new ATOM 0 HB2 ASN A 17 -28.450 28.723 15.917 1.00 0.26 H new ATOM 0 HB3 ASN A 17 -27.957 29.633 17.331 1.00 0.26 H new ATOM 0 HD21 ASN A 17 -31.527 29.687 17.996 1.00 0.32 H new ATOM 0 HD22 ASN A 17 -30.007 28.877 18.391 1.00 0.32 H new ATOM 260 N LYS A 18 -25.918 32.115 15.479 1.00 0.26 N ATOM 261 CA LYS A 18 -24.452 32.360 15.673 1.00 0.30 C ATOM 262 C LYS A 18 -24.132 32.439 17.177 1.00 0.29 C ATOM 263 O LYS A 18 -25.005 32.225 18.004 1.00 0.31 O ATOM 264 CB LYS A 18 -24.199 33.712 14.984 1.00 0.36 C ATOM 265 CG LYS A 18 -23.835 33.487 13.511 1.00 0.46 C ATOM 266 CD LYS A 18 -22.314 33.560 13.333 1.00 0.62 C ATOM 267 CE LYS A 18 -21.843 35.014 13.467 1.00 0.77 C ATOM 268 NZ LYS A 18 -21.889 35.569 12.082 1.00 1.07 N ATOM 0 H LYS A 18 -26.448 32.924 15.155 1.00 0.26 H new ATOM 0 HA LYS A 18 -23.827 31.568 15.260 1.00 0.30 H new ATOM 0 HB2 LYS A 18 -25.088 34.339 15.056 1.00 0.36 H new ATOM 0 HB3 LYS A 18 -23.393 34.243 15.490 1.00 0.36 H new ATOM 0 HG2 LYS A 18 -24.202 32.515 13.181 1.00 0.46 H new ATOM 0 HG3 LYS A 18 -24.319 34.239 12.889 1.00 0.46 H new ATOM 0 HD2 LYS A 18 -21.821 32.938 14.081 1.00 0.62 H new ATOM 0 HD3 LYS A 18 -22.034 33.166 12.356 1.00 0.62 H new ATOM 0 HE2 LYS A 18 -22.491 35.577 14.139 1.00 0.77 H new ATOM 0 HE3 LYS A 18 -20.835 35.065 13.879 1.00 0.77 H new ATOM 0 HZ1 LYS A 18 -21.580 36.562 12.095 1.00 1.07 H new ATOM 0 HZ2 LYS A 18 -21.258 35.018 11.466 1.00 1.07 H new ATOM 0 HZ3 LYS A 18 -22.862 35.514 11.718 1.00 1.07 H new ATOM 282 N PRO A 19 -22.891 32.752 17.500 1.00 0.34 N ATOM 283 CA PRO A 19 -22.563 32.850 18.951 1.00 0.38 C ATOM 284 C PRO A 19 -23.429 33.917 19.672 1.00 0.37 C ATOM 285 O PRO A 19 -23.620 33.824 20.870 1.00 0.42 O ATOM 286 CB PRO A 19 -21.058 33.141 18.986 1.00 0.45 C ATOM 287 CG PRO A 19 -20.742 33.707 17.650 1.00 0.46 C ATOM 288 CD PRO A 19 -21.689 33.044 16.690 1.00 0.40 C ATOM 0 HA PRO A 19 -22.792 31.936 19.498 1.00 0.38 H new ATOM 0 HB2 PRO A 19 -20.811 33.845 19.781 1.00 0.45 H new ATOM 0 HB3 PRO A 19 -20.485 32.233 19.175 1.00 0.45 H new ATOM 0 HG2 PRO A 19 -20.872 34.789 17.643 1.00 0.46 H new ATOM 0 HG3 PRO A 19 -19.706 33.509 17.377 1.00 0.46 H new ATOM 0 HD2 PRO A 19 -21.925 33.697 15.850 1.00 0.40 H new ATOM 0 HD3 PRO A 19 -21.259 32.133 16.274 1.00 0.40 H new ATOM 296 N PRO A 20 -23.982 34.851 18.917 1.00 0.35 N ATOM 297 CA PRO A 20 -24.887 35.853 19.558 1.00 0.37 C ATOM 298 C PRO A 20 -26.270 35.794 18.892 1.00 0.32 C ATOM 299 O PRO A 20 -26.410 35.329 17.777 1.00 0.31 O ATOM 300 CB PRO A 20 -24.225 37.198 19.290 1.00 0.44 C ATOM 301 CG PRO A 20 -23.420 36.970 18.068 1.00 0.45 C ATOM 302 CD PRO A 20 -22.943 35.551 18.145 1.00 0.40 C ATOM 0 HA PRO A 20 -25.031 35.674 20.624 1.00 0.37 H new ATOM 0 HB2 PRO A 20 -24.966 37.983 19.138 1.00 0.44 H new ATOM 0 HB3 PRO A 20 -23.599 37.508 20.127 1.00 0.44 H new ATOM 0 HG2 PRO A 20 -24.018 37.132 17.171 1.00 0.45 H new ATOM 0 HG3 PRO A 20 -22.579 37.662 18.020 1.00 0.45 H new ATOM 0 HD2 PRO A 20 -22.827 35.117 17.152 1.00 0.40 H new ATOM 0 HD3 PRO A 20 -21.972 35.485 18.636 1.00 0.40 H new HETATM 310 N SEP A 21 -27.287 36.268 19.569 1.00 0.33 N HETATM 311 CA SEP A 21 -28.674 36.255 18.993 1.00 0.32 C HETATM 312 CB SEP A 21 -28.636 37.239 17.819 1.00 0.36 C HETATM 313 OG SEP A 21 -29.976 37.606 17.462 1.00 0.49 O HETATM 314 C SEP A 21 -29.058 34.846 18.507 1.00 0.30 C HETATM 315 O SEP A 21 -29.199 34.603 17.323 1.00 0.32 O HETATM 316 P SEP A 21 -30.604 37.157 16.047 1.00 0.71 P HETATM 317 O1P SEP A 21 -29.535 37.215 15.025 1.00 0.93 O HETATM 318 O2P SEP A 21 -31.363 35.903 16.252 1.00 0.98 O HETATM 319 O3P SEP A 21 -31.657 38.333 15.742 1.00 1.00 O HETATM 0 HB3 SEP A 21 -28.065 38.126 18.092 1.00 0.36 H new HETATM 0 HB2 SEP A 21 -28.132 36.785 16.966 1.00 0.36 H new HETATM 0 HA SEP A 21 -29.419 36.537 19.737 1.00 0.32 H new ATOM 325 N LYS A 22 -29.238 33.920 19.415 1.00 0.30 N ATOM 326 CA LYS A 22 -29.625 32.532 19.004 1.00 0.33 C ATOM 327 C LYS A 22 -31.142 32.455 18.773 1.00 0.32 C ATOM 328 O LYS A 22 -31.843 31.681 19.400 1.00 0.39 O ATOM 329 CB LYS A 22 -29.202 31.634 20.174 1.00 0.39 C ATOM 330 CG LYS A 22 -27.707 31.325 20.071 1.00 0.45 C ATOM 331 CD LYS A 22 -27.023 31.652 21.401 1.00 0.49 C ATOM 332 CE LYS A 22 -25.817 30.728 21.600 1.00 0.58 C ATOM 333 NZ LYS A 22 -24.725 31.333 20.785 1.00 0.50 N ATOM 0 H LYS A 22 -29.135 34.062 20.420 1.00 0.30 H new ATOM 0 HA LYS A 22 -29.149 32.226 18.073 1.00 0.33 H new ATOM 0 HB2 LYS A 22 -29.417 32.129 21.121 1.00 0.39 H new ATOM 0 HB3 LYS A 22 -29.777 30.708 20.161 1.00 0.39 H new ATOM 0 HG2 LYS A 22 -27.559 30.274 19.823 1.00 0.45 H new ATOM 0 HG3 LYS A 22 -27.259 31.909 19.267 1.00 0.45 H new ATOM 0 HD2 LYS A 22 -26.701 32.693 21.410 1.00 0.49 H new ATOM 0 HD3 LYS A 22 -27.728 31.529 22.224 1.00 0.49 H new ATOM 0 HE2 LYS A 22 -25.537 30.667 22.652 1.00 0.58 H new ATOM 0 HE3 LYS A 22 -26.039 29.713 21.270 1.00 0.58 H new ATOM 0 HZ1 LYS A 22 -23.898 30.702 20.789 1.00 0.50 H new ATOM 0 HZ2 LYS A 22 -25.054 31.466 19.807 1.00 0.50 H new ATOM 0 HZ3 LYS A 22 -24.460 32.254 21.189 1.00 0.50 H new ATOM 347 N THR A 23 -31.650 33.262 17.874 1.00 0.28 N ATOM 348 CA THR A 23 -33.121 33.258 17.589 1.00 0.31 C ATOM 349 C THR A 23 -33.393 33.242 16.071 1.00 0.30 C ATOM 350 O THR A 23 -34.522 33.378 15.635 1.00 0.38 O ATOM 351 CB THR A 23 -33.637 34.561 18.213 1.00 0.38 C ATOM 352 OG1 THR A 23 -33.297 34.598 19.594 1.00 0.58 O ATOM 353 CG2 THR A 23 -35.156 34.636 18.065 1.00 0.46 C ATOM 0 H THR A 23 -31.107 33.927 17.322 1.00 0.28 H new ATOM 0 HA THR A 23 -33.613 32.375 17.996 1.00 0.31 H new ATOM 0 HB THR A 23 -33.179 35.408 17.702 1.00 0.38 H new ATOM 0 HG1 THR A 23 -33.626 35.432 19.990 1.00 0.58 H new ATOM 0 HG21 THR A 23 -35.520 35.563 18.509 1.00 0.46 H new ATOM 0 HG22 THR A 23 -35.420 34.612 17.008 1.00 0.46 H new ATOM 0 HG23 THR A 23 -35.613 33.787 18.572 1.00 0.46 H new ATOM 361 N CYS A 24 -32.376 33.074 15.262 1.00 0.29 N ATOM 362 CA CYS A 24 -32.583 33.052 13.776 1.00 0.34 C ATOM 363 C CYS A 24 -32.982 31.649 13.299 1.00 0.32 C ATOM 364 O CYS A 24 -33.748 31.504 12.365 1.00 0.42 O ATOM 365 CB CYS A 24 -31.233 33.450 13.176 1.00 0.39 C ATOM 366 SG CYS A 24 -31.199 35.237 12.895 1.00 0.55 S ATOM 0 H CYS A 24 -31.410 32.951 15.564 1.00 0.29 H new ATOM 0 HA CYS A 24 -33.384 33.726 13.473 1.00 0.34 H new ATOM 0 HB2 CYS A 24 -30.425 33.162 13.849 1.00 0.39 H new ATOM 0 HB3 CYS A 24 -31.070 32.921 12.237 1.00 0.39 H new ATOM 0 HG CYS A 24 -30.000 35.599 12.548 1.00 0.55 H new ATOM 372 N LEU A 25 -32.464 30.619 13.927 1.00 0.25 N ATOM 373 CA LEU A 25 -32.809 29.223 13.505 1.00 0.27 C ATOM 374 C LEU A 25 -34.313 28.980 13.636 1.00 0.34 C ATOM 375 O LEU A 25 -35.000 28.753 12.660 1.00 0.40 O ATOM 376 CB LEU A 25 -32.063 28.302 14.479 1.00 0.28 C ATOM 377 CG LEU A 25 -30.709 27.897 13.893 1.00 0.32 C ATOM 378 CD1 LEU A 25 -29.917 27.117 14.941 1.00 0.45 C ATOM 379 CD2 LEU A 25 -30.926 27.008 12.668 1.00 0.41 C ATOM 0 H LEU A 25 -31.818 30.685 14.713 1.00 0.25 H new ATOM 0 HA LEU A 25 -32.532 29.044 12.466 1.00 0.27 H new ATOM 0 HB2 LEU A 25 -31.917 28.810 15.432 1.00 0.28 H new ATOM 0 HB3 LEU A 25 -32.661 27.413 14.680 1.00 0.28 H new ATOM 0 HG LEU A 25 -30.159 28.792 13.603 1.00 0.32 H new ATOM 0 HD11 LEU A 25 -28.952 26.827 14.526 1.00 0.45 H new ATOM 0 HD12 LEU A 25 -29.761 27.743 15.820 1.00 0.45 H new ATOM 0 HD13 LEU A 25 -30.472 26.224 15.226 1.00 0.45 H new ATOM 0 HD21 LEU A 25 -29.961 26.720 12.252 1.00 0.41 H new ATOM 0 HD22 LEU A 25 -31.476 26.114 12.960 1.00 0.41 H new ATOM 0 HD23 LEU A 25 -31.496 27.556 11.918 1.00 0.41 H new ATOM 391 N LYS A 26 -34.800 29.030 14.852 1.00 0.42 N ATOM 392 CA LYS A 26 -36.257 28.802 15.163 1.00 0.55 C ATOM 393 C LYS A 26 -36.939 27.833 14.171 1.00 0.58 C ATOM 394 O LYS A 26 -38.078 28.027 13.786 1.00 0.69 O ATOM 395 CB LYS A 26 -36.929 30.193 15.157 1.00 0.61 C ATOM 396 CG LYS A 26 -36.509 31.029 13.936 1.00 0.58 C ATOM 397 CD LYS A 26 -37.480 30.783 12.775 1.00 0.70 C ATOM 398 CE LYS A 26 -36.903 31.379 11.486 1.00 0.73 C ATOM 399 NZ LYS A 26 -35.906 30.381 10.994 1.00 0.64 N ATOM 0 H LYS A 26 -34.230 29.226 15.675 1.00 0.42 H new ATOM 0 HA LYS A 26 -36.360 28.318 16.134 1.00 0.55 H new ATOM 0 HB2 LYS A 26 -38.012 30.073 15.159 1.00 0.61 H new ATOM 0 HB3 LYS A 26 -36.666 30.727 16.070 1.00 0.61 H new ATOM 0 HG2 LYS A 26 -36.499 32.088 14.195 1.00 0.58 H new ATOM 0 HG3 LYS A 26 -35.495 30.765 13.635 1.00 0.58 H new ATOM 0 HD2 LYS A 26 -37.649 29.713 12.649 1.00 0.70 H new ATOM 0 HD3 LYS A 26 -38.447 31.235 12.995 1.00 0.70 H new ATOM 0 HE2 LYS A 26 -37.686 31.548 10.747 1.00 0.73 H new ATOM 0 HE3 LYS A 26 -36.432 32.343 11.677 1.00 0.73 H new ATOM 0 HZ1 LYS A 26 -35.310 30.818 10.262 1.00 0.64 H new ATOM 0 HZ2 LYS A 26 -35.309 30.067 11.786 1.00 0.64 H new ATOM 0 HZ3 LYS A 26 -36.404 29.562 10.591 1.00 0.64 H new ATOM 413 N GLU A 27 -36.254 26.784 13.775 1.00 0.53 N ATOM 414 CA GLU A 27 -36.852 25.795 12.823 1.00 0.58 C ATOM 415 C GLU A 27 -36.243 24.403 13.059 1.00 0.57 C ATOM 416 O GLU A 27 -36.948 23.447 13.322 1.00 0.66 O ATOM 417 CB GLU A 27 -36.495 26.317 11.425 1.00 0.57 C ATOM 418 CG GLU A 27 -37.543 27.346 10.975 1.00 0.67 C ATOM 419 CD GLU A 27 -37.371 27.655 9.486 1.00 0.72 C ATOM 420 OE1 GLU A 27 -37.727 26.813 8.680 1.00 0.81 O ATOM 421 OE2 GLU A 27 -36.892 28.735 9.176 1.00 0.76 O ATOM 0 H GLU A 27 -35.302 26.571 14.073 1.00 0.53 H new ATOM 0 HA GLU A 27 -37.930 25.695 12.951 1.00 0.58 H new ATOM 0 HB2 GLU A 27 -35.505 26.773 11.438 1.00 0.57 H new ATOM 0 HB3 GLU A 27 -36.455 25.490 10.716 1.00 0.57 H new ATOM 0 HG2 GLU A 27 -38.546 26.961 11.161 1.00 0.67 H new ATOM 0 HG3 GLU A 27 -37.440 28.261 11.559 1.00 0.67 H new ATOM 428 N GLU A 28 -34.939 24.286 12.971 1.00 0.49 N ATOM 429 CA GLU A 28 -34.277 22.957 13.194 1.00 0.50 C ATOM 430 C GLU A 28 -34.106 22.678 14.695 1.00 0.57 C ATOM 431 O GLU A 28 -34.113 21.538 15.119 1.00 0.66 O ATOM 432 CB GLU A 28 -32.904 23.064 12.521 1.00 0.44 C ATOM 433 CG GLU A 28 -33.070 23.441 11.045 1.00 0.47 C ATOM 434 CD GLU A 28 -32.491 24.835 10.809 1.00 0.54 C ATOM 435 OE1 GLU A 28 -33.232 25.795 10.941 1.00 0.63 O ATOM 436 OE2 GLU A 28 -31.313 24.922 10.501 1.00 0.68 O ATOM 0 H GLU A 28 -34.303 25.053 12.754 1.00 0.49 H new ATOM 0 HA GLU A 28 -34.873 22.142 12.784 1.00 0.50 H new ATOM 0 HB2 GLU A 28 -32.298 23.814 13.030 1.00 0.44 H new ATOM 0 HB3 GLU A 28 -32.374 22.115 12.605 1.00 0.44 H new ATOM 0 HG2 GLU A 28 -32.562 22.713 10.413 1.00 0.47 H new ATOM 0 HG3 GLU A 28 -34.124 23.422 10.770 1.00 0.47 H new ATOM 443 N MET A 29 -33.944 23.713 15.496 1.00 0.59 N ATOM 444 CA MET A 29 -33.763 23.530 16.976 1.00 0.70 C ATOM 445 C MET A 29 -32.444 22.794 17.269 1.00 0.70 C ATOM 446 O MET A 29 -32.434 21.678 17.757 1.00 0.85 O ATOM 447 CB MET A 29 -34.975 22.710 17.443 1.00 0.84 C ATOM 448 CG MET A 29 -35.261 23.010 18.916 1.00 1.14 C ATOM 449 SD MET A 29 -36.373 24.433 19.039 1.00 1.96 S ATOM 450 CE MET A 29 -36.189 24.713 20.817 1.00 2.90 C ATOM 0 H MET A 29 -33.930 24.684 15.183 1.00 0.59 H new ATOM 0 HA MET A 29 -33.707 24.483 17.501 1.00 0.70 H new ATOM 0 HB2 MET A 29 -35.847 22.953 16.836 1.00 0.84 H new ATOM 0 HB3 MET A 29 -34.780 21.646 17.309 1.00 0.84 H new ATOM 0 HG2 MET A 29 -35.712 22.140 19.394 1.00 1.14 H new ATOM 0 HG3 MET A 29 -34.330 23.216 19.443 1.00 1.14 H new ATOM 0 HE1 MET A 29 -36.802 25.563 21.117 1.00 2.90 H new ATOM 0 HE2 MET A 29 -36.511 23.825 21.360 1.00 2.90 H new ATOM 0 HE3 MET A 29 -35.144 24.920 21.046 1.00 2.90 H new ATOM 460 N ALA A 30 -31.332 23.422 16.973 1.00 0.72 N ATOM 461 CA ALA A 30 -30.005 22.782 17.228 1.00 0.78 C ATOM 462 C ALA A 30 -28.969 23.842 17.636 1.00 1.04 C ATOM 463 O ALA A 30 -28.171 23.553 18.513 1.00 1.32 O ATOM 464 CB ALA A 30 -29.618 22.134 15.896 1.00 0.88 C ATOM 465 OXT ALA A 30 -28.992 24.923 17.067 1.00 1.23 O ATOM 0 H ALA A 30 -31.287 24.355 16.564 1.00 0.72 H new ATOM 0 HA ALA A 30 -30.046 22.055 18.039 1.00 0.78 H new ATOM 0 HB1 ALA A 30 -28.651 21.641 15.999 1.00 0.88 H new ATOM 0 HB2 ALA A 30 -30.373 21.399 15.616 1.00 0.88 H new ATOM 0 HB3 ALA A 30 -29.554 22.900 15.124 1.00 0.88 H new TER 471 ALA A 30