USER MOD reduce.3.24.130724 H: found=0, std=0, add=234, rem=0, adj=13 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 H : 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 Single : A 1 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 1 MET N :NH3+ 162:sc= 0.0503 (180deg=0.0229) USER MOD Single : A 3 SER OG : rot 110:sc= 0.699 USER MOD Single : A 4 SER OG : rot 113:sc= -0.0321 USER MOD Single : A 6 CYS SG : rot 180:sc= 0 USER MOD Single : A 8 SER OG : rot 51:sc= 1.28 USER MOD Single : A 9 SER OG : rot 180:sc= -0.557 USER MOD Single : A 10 TYR OH : rot 54:sc= 1.78 USER MOD Single : A 14 LYS NZ :NH3+ -170:sc= 2.1 (180deg=1.85) USER MOD Single : A 17 ASN : amide:sc= -1.1! C(o=-1.1!,f=-5.1!) USER MOD Single : A 18 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 22 LYS NZ :NH3+ -136:sc= 1.35 (180deg=-1.33!) USER MOD Single : A 23 THR OG1 : rot 180:sc= 0 USER MOD Single : A 24 CYS SG : rot 180:sc= -2.01! USER MOD Single : A 26 LYS NZ :NH3+ -171:sc= 1.07 (180deg=0.641) USER MOD Single : A 29 MET CE :methyl -152:sc= -0.692 (180deg=-1.23) USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 1 -23.637 20.394 3.566 1.00 1.96 N ATOM 2 CA MET A 1 -23.399 21.859 3.750 1.00 1.70 C ATOM 3 C MET A 1 -23.934 22.319 5.113 1.00 0.98 C ATOM 4 O MET A 1 -24.765 21.665 5.713 1.00 0.94 O ATOM 5 CB MET A 1 -24.171 22.541 2.613 1.00 2.25 C ATOM 6 CG MET A 1 -23.193 23.003 1.530 1.00 2.90 C ATOM 7 SD MET A 1 -22.815 21.618 0.427 1.00 3.65 S ATOM 8 CE MET A 1 -23.809 22.168 -0.981 1.00 4.53 C ATOM 0 H1 MET A 1 -23.560 20.154 2.557 1.00 1.96 H new ATOM 0 H2 MET A 1 -22.928 19.857 4.105 1.00 1.96 H new ATOM 0 H3 MET A 1 -24.589 20.151 3.908 1.00 1.96 H new ATOM 0 HA MET A 1 -22.338 22.106 3.725 1.00 1.70 H new ATOM 0 HB2 MET A 1 -24.899 21.849 2.188 1.00 2.25 H new ATOM 0 HB3 MET A 1 -24.730 23.393 3.000 1.00 2.25 H new ATOM 0 HG2 MET A 1 -23.625 23.827 0.962 1.00 2.90 H new ATOM 0 HG3 MET A 1 -22.277 23.378 1.988 1.00 2.90 H new ATOM 0 HE1 MET A 1 -23.720 21.446 -1.793 1.00 4.53 H new ATOM 0 HE2 MET A 1 -24.853 22.249 -0.680 1.00 4.53 H new ATOM 0 HE3 MET A 1 -23.453 23.141 -1.320 1.00 4.53 H new ATOM 20 N ILE A 2 -23.463 23.440 5.601 1.00 1.08 N ATOM 21 CA ILE A 2 -23.945 23.946 6.924 1.00 1.00 C ATOM 22 C ILE A 2 -25.054 24.988 6.719 1.00 0.74 C ATOM 23 O ILE A 2 -24.892 25.944 5.982 1.00 1.02 O ATOM 24 CB ILE A 2 -22.710 24.578 7.586 1.00 1.90 C ATOM 25 CG1 ILE A 2 -21.781 23.473 8.114 1.00 2.18 C ATOM 26 CG2 ILE A 2 -23.140 25.481 8.750 1.00 2.38 C ATOM 27 CD1 ILE A 2 -22.504 22.640 9.179 1.00 2.45 C ATOM 0 H ILE A 2 -22.766 24.026 5.141 1.00 1.08 H new ATOM 0 HA ILE A 2 -24.370 23.155 7.542 1.00 1.00 H new ATOM 0 HB ILE A 2 -22.181 25.176 6.844 1.00 1.90 H new ATOM 0 HG12 ILE A 2 -21.464 22.831 7.292 1.00 2.18 H new ATOM 0 HG13 ILE A 2 -20.880 23.917 8.538 1.00 2.18 H new ATOM 0 HG21 ILE A 2 -22.258 25.924 9.212 1.00 2.38 H new ATOM 0 HG22 ILE A 2 -23.789 26.272 8.376 1.00 2.38 H new ATOM 0 HG23 ILE A 2 -23.679 24.889 9.490 1.00 2.38 H new ATOM 0 HD11 ILE A 2 -21.837 21.860 9.546 1.00 2.45 H new ATOM 0 HD12 ILE A 2 -22.799 23.285 10.007 1.00 2.45 H new ATOM 0 HD13 ILE A 2 -23.391 22.182 8.742 1.00 2.45 H new ATOM 39 N SER A 3 -26.176 24.813 7.371 1.00 0.64 N ATOM 40 CA SER A 3 -27.296 25.795 7.219 1.00 0.46 C ATOM 41 C SER A 3 -27.180 26.896 8.284 1.00 0.44 C ATOM 42 O SER A 3 -28.070 27.093 9.090 1.00 0.53 O ATOM 43 CB SER A 3 -28.579 24.981 7.408 1.00 0.54 C ATOM 44 OG SER A 3 -29.028 24.515 6.139 1.00 0.56 O ATOM 0 H SER A 3 -26.366 24.034 8.001 1.00 0.64 H new ATOM 0 HA SER A 3 -27.281 26.292 6.249 1.00 0.46 H new ATOM 0 HB2 SER A 3 -28.395 24.138 8.074 1.00 0.54 H new ATOM 0 HB3 SER A 3 -29.348 25.595 7.876 1.00 0.54 H new ATOM 0 HG SER A 3 -28.903 23.545 6.084 1.00 0.56 H new ATOM 50 N SER A 4 -26.082 27.614 8.291 1.00 0.43 N ATOM 51 CA SER A 4 -25.894 28.704 9.302 1.00 0.46 C ATOM 52 C SER A 4 -24.993 29.806 8.735 1.00 0.47 C ATOM 53 O SER A 4 -23.824 29.894 9.059 1.00 0.55 O ATOM 54 CB SER A 4 -25.214 28.028 10.492 1.00 0.53 C ATOM 55 OG SER A 4 -26.185 27.752 11.494 1.00 0.62 O ATOM 0 H SER A 4 -25.307 27.492 7.639 1.00 0.43 H new ATOM 0 HA SER A 4 -26.838 29.173 9.579 1.00 0.46 H new ATOM 0 HB2 SER A 4 -24.731 27.104 10.173 1.00 0.53 H new ATOM 0 HB3 SER A 4 -24.433 28.673 10.894 1.00 0.53 H new ATOM 0 HG SER A 4 -26.296 26.782 11.584 1.00 0.62 H new ATOM 61 N VAL A 5 -25.523 30.644 7.885 1.00 0.44 N ATOM 62 CA VAL A 5 -24.695 31.734 7.291 1.00 0.50 C ATOM 63 C VAL A 5 -25.495 33.040 7.239 1.00 0.48 C ATOM 64 O VAL A 5 -26.709 33.037 7.182 1.00 0.46 O ATOM 65 CB VAL A 5 -24.341 31.262 5.873 1.00 0.58 C ATOM 66 CG1 VAL A 5 -23.122 32.039 5.373 1.00 0.73 C ATOM 67 CG2 VAL A 5 -24.005 29.764 5.879 1.00 0.68 C ATOM 0 H VAL A 5 -26.495 30.621 7.576 1.00 0.44 H new ATOM 0 HA VAL A 5 -23.800 31.930 7.882 1.00 0.50 H new ATOM 0 HB VAL A 5 -25.196 31.437 5.220 1.00 0.58 H new ATOM 0 HG11 VAL A 5 -22.867 31.707 4.367 1.00 0.73 H new ATOM 0 HG12 VAL A 5 -23.351 33.104 5.357 1.00 0.73 H new ATOM 0 HG13 VAL A 5 -22.278 31.860 6.039 1.00 0.73 H new ATOM 0 HG21 VAL A 5 -23.756 29.443 4.868 1.00 0.68 H new ATOM 0 HG22 VAL A 5 -23.154 29.585 6.536 1.00 0.68 H new ATOM 0 HG23 VAL A 5 -24.866 29.199 6.237 1.00 0.68 H new ATOM 77 N CYS A 6 -24.809 34.155 7.260 1.00 0.56 N ATOM 78 CA CYS A 6 -25.496 35.491 7.219 1.00 0.60 C ATOM 79 C CYS A 6 -26.493 35.586 6.054 1.00 0.53 C ATOM 80 O CYS A 6 -27.438 36.351 6.105 1.00 0.54 O ATOM 81 CB CYS A 6 -24.372 36.511 7.025 1.00 0.75 C ATOM 82 SG CYS A 6 -23.520 36.782 8.599 1.00 0.93 S ATOM 0 H CYS A 6 -23.791 34.201 7.304 1.00 0.56 H new ATOM 0 HA CYS A 6 -26.072 35.661 8.129 1.00 0.60 H new ATOM 0 HB2 CYS A 6 -23.667 36.152 6.275 1.00 0.75 H new ATOM 0 HB3 CYS A 6 -24.780 37.451 6.654 1.00 0.75 H new ATOM 0 HG CYS A 6 -22.564 37.647 8.432 1.00 0.93 H new ATOM 88 N VAL A 7 -26.295 34.828 5.004 1.00 0.50 N ATOM 89 CA VAL A 7 -27.241 34.893 3.848 1.00 0.45 C ATOM 90 C VAL A 7 -28.621 34.369 4.267 1.00 0.39 C ATOM 91 O VAL A 7 -28.746 33.589 5.192 1.00 0.39 O ATOM 92 CB VAL A 7 -26.644 33.999 2.748 1.00 0.47 C ATOM 93 CG1 VAL A 7 -27.309 34.325 1.410 1.00 0.50 C ATOM 94 CG2 VAL A 7 -25.134 34.245 2.619 1.00 0.60 C ATOM 0 H VAL A 7 -25.523 34.170 4.898 1.00 0.50 H new ATOM 0 HA VAL A 7 -27.370 35.917 3.497 1.00 0.45 H new ATOM 0 HB VAL A 7 -26.819 32.957 3.014 1.00 0.47 H new ATOM 0 HG11 VAL A 7 -26.886 33.692 0.630 1.00 0.50 H new ATOM 0 HG12 VAL A 7 -28.381 34.144 1.483 1.00 0.50 H new ATOM 0 HG13 VAL A 7 -27.134 35.372 1.162 1.00 0.50 H new ATOM 0 HG21 VAL A 7 -24.727 33.605 1.837 1.00 0.60 H new ATOM 0 HG22 VAL A 7 -24.956 35.289 2.363 1.00 0.60 H new ATOM 0 HG23 VAL A 7 -24.646 34.016 3.566 1.00 0.60 H new ATOM 104 N SER A 8 -29.654 34.790 3.590 1.00 0.37 N ATOM 105 CA SER A 8 -31.030 34.316 3.937 1.00 0.37 C ATOM 106 C SER A 8 -31.706 33.705 2.701 1.00 0.36 C ATOM 107 O SER A 8 -32.913 33.745 2.556 1.00 0.44 O ATOM 108 CB SER A 8 -31.777 35.565 4.409 1.00 0.46 C ATOM 109 OG SER A 8 -32.886 35.178 5.213 1.00 0.65 O ATOM 0 H SER A 8 -29.607 35.444 2.809 1.00 0.37 H new ATOM 0 HA SER A 8 -31.021 33.542 4.704 1.00 0.37 H new ATOM 0 HB2 SER A 8 -31.107 36.209 4.979 1.00 0.46 H new ATOM 0 HB3 SER A 8 -32.120 36.143 3.551 1.00 0.46 H new ATOM 0 HG SER A 8 -32.586 34.551 5.904 1.00 0.65 H new ATOM 115 N SER A 9 -30.930 33.138 1.812 1.00 0.34 N ATOM 116 CA SER A 9 -31.508 32.517 0.579 1.00 0.40 C ATOM 117 C SER A 9 -31.323 30.997 0.612 1.00 0.41 C ATOM 118 O SER A 9 -32.246 30.244 0.362 1.00 0.46 O ATOM 119 CB SER A 9 -30.720 33.128 -0.580 1.00 0.46 C ATOM 120 OG SER A 9 -29.325 32.966 -0.338 1.00 0.51 O ATOM 0 H SER A 9 -29.915 33.078 1.887 1.00 0.34 H new ATOM 0 HA SER A 9 -32.578 32.703 0.488 1.00 0.40 H new ATOM 0 HB2 SER A 9 -30.997 32.645 -1.517 1.00 0.46 H new ATOM 0 HB3 SER A 9 -30.963 34.186 -0.682 1.00 0.46 H new ATOM 0 HG SER A 9 -28.817 33.355 -1.080 1.00 0.51 H new ATOM 126 N TYR A 10 -30.128 30.555 0.909 1.00 0.42 N ATOM 127 CA TYR A 10 -29.835 29.085 0.964 1.00 0.47 C ATOM 128 C TYR A 10 -30.783 28.348 1.934 1.00 0.47 C ATOM 129 O TYR A 10 -31.585 28.951 2.620 1.00 0.44 O ATOM 130 CB TYR A 10 -28.369 28.992 1.421 1.00 0.49 C ATOM 131 CG TYR A 10 -28.242 29.243 2.910 1.00 0.45 C ATOM 132 CD1 TYR A 10 -28.763 30.410 3.487 1.00 0.33 C ATOM 133 CD2 TYR A 10 -27.586 28.303 3.710 1.00 0.64 C ATOM 134 CE1 TYR A 10 -28.627 30.629 4.858 1.00 0.32 C ATOM 135 CE2 TYR A 10 -27.452 28.525 5.084 1.00 0.65 C ATOM 136 CZ TYR A 10 -27.972 29.687 5.657 1.00 0.45 C ATOM 137 OH TYR A 10 -27.849 29.902 7.015 1.00 0.50 O ATOM 0 H TYR A 10 -29.331 31.155 1.119 1.00 0.42 H new ATOM 0 HA TYR A 10 -29.991 28.605 -0.002 1.00 0.47 H new ATOM 0 HB2 TYR A 10 -27.972 28.006 1.181 1.00 0.49 H new ATOM 0 HB3 TYR A 10 -27.768 29.719 0.874 1.00 0.49 H new ATOM 0 HD1 TYR A 10 -29.269 31.138 2.871 1.00 0.33 H new ATOM 0 HD2 TYR A 10 -27.182 27.405 3.267 1.00 0.64 H new ATOM 0 HE1 TYR A 10 -29.028 31.528 5.303 1.00 0.32 H new ATOM 0 HE2 TYR A 10 -26.946 27.798 5.702 1.00 0.65 H new ATOM 0 HH TYR A 10 -28.735 30.064 7.402 1.00 0.50 H new ATOM 147 N ARG A 11 -30.696 27.035 1.966 1.00 0.54 N ATOM 148 CA ARG A 11 -31.584 26.205 2.852 1.00 0.58 C ATOM 149 C ARG A 11 -31.781 26.828 4.241 1.00 0.52 C ATOM 150 O ARG A 11 -32.890 26.918 4.732 1.00 0.54 O ATOM 151 CB ARG A 11 -30.863 24.860 2.981 1.00 0.66 C ATOM 152 CG ARG A 11 -31.781 23.737 2.493 1.00 0.76 C ATOM 153 CD ARG A 11 -32.925 23.528 3.493 1.00 0.82 C ATOM 154 NE ARG A 11 -32.294 22.880 4.682 1.00 0.83 N ATOM 155 CZ ARG A 11 -32.482 23.375 5.874 1.00 0.70 C ATOM 156 NH1 ARG A 11 -33.599 23.154 6.503 1.00 0.82 N ATOM 157 NH2 ARG A 11 -31.552 24.085 6.439 1.00 0.59 N ATOM 0 H ARG A 11 -30.036 26.495 1.406 1.00 0.54 H new ATOM 0 HA ARG A 11 -32.583 26.120 2.424 1.00 0.58 H new ATOM 0 HB2 ARG A 11 -29.943 24.871 2.396 1.00 0.66 H new ATOM 0 HB3 ARG A 11 -30.579 24.686 4.019 1.00 0.66 H new ATOM 0 HG2 ARG A 11 -32.185 23.986 1.512 1.00 0.76 H new ATOM 0 HG3 ARG A 11 -31.212 22.814 2.379 1.00 0.76 H new ATOM 0 HD2 ARG A 11 -33.390 24.476 3.762 1.00 0.82 H new ATOM 0 HD3 ARG A 11 -33.707 22.898 3.070 1.00 0.82 H new ATOM 0 HE ARG A 11 -31.715 22.049 4.561 1.00 0.83 H new ATOM 0 HH11 ARG A 11 -34.329 22.593 6.064 1.00 0.82 H new ATOM 0 HH12 ARG A 11 -33.745 23.542 7.435 1.00 0.82 H new ATOM 0 HH21 ARG A 11 -30.673 24.256 5.950 1.00 0.59 H new ATOM 0 HH22 ARG A 11 -31.701 24.471 7.371 1.00 0.59 H new ATOM 171 N GLY A 12 -30.722 27.243 4.880 1.00 0.48 N ATOM 172 CA GLY A 12 -30.855 27.845 6.243 1.00 0.43 C ATOM 173 C GLY A 12 -31.169 29.338 6.139 1.00 0.33 C ATOM 174 O GLY A 12 -30.518 30.151 6.769 1.00 0.29 O ATOM 0 H GLY A 12 -29.769 27.193 4.520 1.00 0.48 H new ATOM 0 HA2 GLY A 12 -31.646 27.338 6.795 1.00 0.43 H new ATOM 0 HA3 GLY A 12 -29.931 27.699 6.803 1.00 0.43 H new ATOM 178 N ARG A 13 -32.174 29.701 5.370 1.00 0.35 N ATOM 179 CA ARG A 13 -32.559 31.149 5.231 1.00 0.31 C ATOM 180 C ARG A 13 -32.606 31.827 6.610 1.00 0.31 C ATOM 181 O ARG A 13 -32.412 33.023 6.730 1.00 0.35 O ATOM 182 CB ARG A 13 -33.951 31.132 4.594 1.00 0.40 C ATOM 183 CG ARG A 13 -33.825 30.857 3.094 1.00 0.43 C ATOM 184 CD ARG A 13 -34.943 31.583 2.343 1.00 0.47 C ATOM 185 NE ARG A 13 -35.647 30.515 1.575 1.00 0.60 N ATOM 186 CZ ARG A 13 -35.757 30.602 0.280 1.00 0.68 C ATOM 187 NH1 ARG A 13 -34.710 30.425 -0.475 1.00 0.68 N ATOM 188 NH2 ARG A 13 -36.912 30.867 -0.257 1.00 0.83 N ATOM 0 H ARG A 13 -32.747 29.053 4.830 1.00 0.35 H new ATOM 0 HA ARG A 13 -31.842 31.707 4.630 1.00 0.31 H new ATOM 0 HB2 ARG A 13 -34.568 30.366 5.064 1.00 0.40 H new ATOM 0 HB3 ARG A 13 -34.449 32.088 4.758 1.00 0.40 H new ATOM 0 HG2 ARG A 13 -32.853 31.193 2.733 1.00 0.43 H new ATOM 0 HG3 ARG A 13 -33.882 29.785 2.905 1.00 0.43 H new ATOM 0 HD2 ARG A 13 -35.621 32.085 3.033 1.00 0.47 H new ATOM 0 HD3 ARG A 13 -34.541 32.347 1.678 1.00 0.47 H new ATOM 0 HE ARG A 13 -36.044 29.714 2.066 1.00 0.60 H new ATOM 0 HH11 ARG A 13 -33.805 30.218 -0.052 1.00 0.68 H new ATOM 0 HH12 ARG A 13 -34.795 30.493 -1.489 1.00 0.68 H new ATOM 0 HH21 ARG A 13 -37.730 31.006 0.336 1.00 0.83 H new ATOM 0 HH22 ARG A 13 -36.999 30.935 -1.271 1.00 0.83 H new ATOM 202 N LYS A 14 -32.838 31.050 7.645 1.00 0.33 N ATOM 203 CA LYS A 14 -32.876 31.586 9.044 1.00 0.35 C ATOM 204 C LYS A 14 -31.702 32.535 9.291 1.00 0.31 C ATOM 205 O LYS A 14 -31.834 33.521 9.987 1.00 0.38 O ATOM 206 CB LYS A 14 -32.703 30.354 9.944 1.00 0.38 C ATOM 207 CG LYS A 14 -33.686 29.236 9.571 1.00 0.45 C ATOM 208 CD LYS A 14 -35.087 29.811 9.368 1.00 0.51 C ATOM 209 CE LYS A 14 -36.003 29.340 10.502 1.00 0.47 C ATOM 210 NZ LYS A 14 -35.818 30.333 11.602 1.00 0.47 N ATOM 0 H LYS A 14 -33.006 30.046 7.575 1.00 0.33 H new ATOM 0 HA LYS A 14 -33.798 32.136 9.233 1.00 0.35 H new ATOM 0 HB2 LYS A 14 -31.681 29.983 9.861 1.00 0.38 H new ATOM 0 HB3 LYS A 14 -32.855 30.640 10.985 1.00 0.38 H new ATOM 0 HG2 LYS A 14 -33.354 28.739 8.660 1.00 0.45 H new ATOM 0 HG3 LYS A 14 -33.705 28.481 10.357 1.00 0.45 H new ATOM 0 HD2 LYS A 14 -35.045 30.900 9.349 1.00 0.51 H new ATOM 0 HD3 LYS A 14 -35.487 29.490 8.406 1.00 0.51 H new ATOM 0 HE2 LYS A 14 -37.043 29.303 10.177 1.00 0.47 H new ATOM 0 HE3 LYS A 14 -35.736 28.336 10.831 1.00 0.47 H new ATOM 0 HZ1 LYS A 14 -36.280 29.984 12.466 1.00 0.47 H new ATOM 0 HZ2 LYS A 14 -34.802 30.466 11.782 1.00 0.47 H new ATOM 0 HZ3 LYS A 14 -36.243 31.241 11.325 1.00 0.47 H new HETATM 224 N SEP A 15 -30.566 32.192 8.716 1.00 0.25 N HETATM 225 CA SEP A 15 -29.280 32.977 8.840 1.00 0.26 C HETATM 226 CB SEP A 15 -29.618 34.369 9.378 1.00 0.32 C HETATM 227 OG SEP A 15 -28.529 35.258 9.110 1.00 0.45 O HETATM 228 C SEP A 15 -28.289 32.259 9.773 1.00 0.27 C HETATM 229 O SEP A 15 -27.108 32.548 9.764 1.00 0.37 O HETATM 230 P SEP A 15 -28.779 36.845 8.998 1.00 0.64 P HETATM 231 O1P SEP A 15 -29.606 37.265 10.151 1.00 0.98 O HETATM 232 O2P SEP A 15 -27.477 37.503 8.744 1.00 1.11 O HETATM 233 O3P SEP A 15 -29.676 36.967 7.667 1.00 1.42 O HETATM 0 HB3 SEP A 15 -30.529 34.741 8.910 1.00 0.32 H new HETATM 0 HB2 SEP A 15 -29.807 34.321 10.450 1.00 0.32 H new HETATM 0 HA SEP A 15 -28.803 33.062 7.863 1.00 0.26 H new HETATM 0 H2 SEP A 15 -30.546 31.232 8.371 1.00 0.25 H new ATOM 239 N GLY A 16 -28.745 31.314 10.567 1.00 0.28 N ATOM 240 CA GLY A 16 -27.803 30.581 11.466 1.00 0.33 C ATOM 241 C GLY A 16 -27.797 31.204 12.864 1.00 0.29 C ATOM 242 O GLY A 16 -27.736 32.410 13.020 1.00 0.35 O ATOM 0 H GLY A 16 -29.721 31.024 10.628 1.00 0.28 H new ATOM 0 HA2 GLY A 16 -28.095 29.533 11.530 1.00 0.33 H new ATOM 0 HA3 GLY A 16 -26.797 30.607 11.046 1.00 0.33 H new ATOM 246 N ASN A 17 -27.843 30.385 13.884 1.00 0.28 N ATOM 247 CA ASN A 17 -27.826 30.916 15.282 1.00 0.29 C ATOM 248 C ASN A 17 -26.383 31.225 15.709 1.00 0.38 C ATOM 249 O ASN A 17 -25.687 30.379 16.243 1.00 0.54 O ATOM 250 CB ASN A 17 -28.421 29.795 16.145 1.00 0.36 C ATOM 251 CG ASN A 17 -29.907 30.065 16.402 1.00 0.31 C ATOM 252 OD1 ASN A 17 -30.538 30.816 15.686 1.00 0.36 O ATOM 253 ND2 ASN A 17 -30.499 29.478 17.403 1.00 0.37 N ATOM 0 H ASN A 17 -27.892 29.369 13.809 1.00 0.28 H new ATOM 0 HA ASN A 17 -28.392 31.842 15.381 1.00 0.29 H new ATOM 0 HB2 ASN A 17 -28.299 28.835 15.644 1.00 0.36 H new ATOM 0 HB3 ASN A 17 -27.885 29.731 17.092 1.00 0.36 H new ATOM 0 HD21 ASN A 17 -31.488 29.650 17.583 1.00 0.37 H new ATOM 0 HD22 ASN A 17 -29.973 28.846 18.007 1.00 0.37 H new ATOM 260 N LYS A 18 -25.934 32.436 15.474 1.00 0.38 N ATOM 261 CA LYS A 18 -24.534 32.826 15.857 1.00 0.51 C ATOM 262 C LYS A 18 -24.314 32.650 17.370 1.00 0.48 C ATOM 263 O LYS A 18 -25.247 32.384 18.103 1.00 0.46 O ATOM 264 CB LYS A 18 -24.417 34.308 15.467 1.00 0.62 C ATOM 265 CG LYS A 18 -24.140 34.433 13.964 1.00 0.79 C ATOM 266 CD LYS A 18 -22.967 35.392 13.734 1.00 0.95 C ATOM 267 CE LYS A 18 -23.474 36.839 13.724 1.00 1.14 C ATOM 268 NZ LYS A 18 -22.664 37.530 12.679 1.00 1.46 N ATOM 0 H LYS A 18 -26.478 33.176 15.031 1.00 0.38 H new ATOM 0 HA LYS A 18 -23.787 32.207 15.360 1.00 0.51 H new ATOM 0 HB2 LYS A 18 -25.338 34.833 15.721 1.00 0.62 H new ATOM 0 HB3 LYS A 18 -23.614 34.780 16.034 1.00 0.62 H new ATOM 0 HG2 LYS A 18 -23.910 33.454 13.544 1.00 0.79 H new ATOM 0 HG3 LYS A 18 -25.028 34.800 13.450 1.00 0.79 H new ATOM 0 HD2 LYS A 18 -22.221 35.264 14.518 1.00 0.95 H new ATOM 0 HD3 LYS A 18 -22.477 35.162 12.788 1.00 0.95 H new ATOM 0 HE2 LYS A 18 -24.538 36.882 13.490 1.00 1.14 H new ATOM 0 HE3 LYS A 18 -23.343 37.309 14.699 1.00 1.14 H new ATOM 0 HZ1 LYS A 18 -22.956 38.526 12.616 1.00 1.46 H new ATOM 0 HZ2 LYS A 18 -21.656 37.480 12.931 1.00 1.46 H new ATOM 0 HZ3 LYS A 18 -22.814 37.066 11.760 1.00 1.46 H new ATOM 282 N PRO A 19 -23.078 32.803 17.789 1.00 0.56 N ATOM 283 CA PRO A 19 -22.792 32.644 19.245 1.00 0.57 C ATOM 284 C PRO A 19 -23.602 33.631 20.128 1.00 0.49 C ATOM 285 O PRO A 19 -23.823 33.349 21.290 1.00 0.51 O ATOM 286 CB PRO A 19 -21.274 32.831 19.352 1.00 0.71 C ATOM 287 CG PRO A 19 -20.883 33.597 18.138 1.00 0.77 C ATOM 288 CD PRO A 19 -21.859 33.210 17.062 1.00 0.73 C ATOM 0 HA PRO A 19 -23.104 31.671 19.625 1.00 0.57 H new ATOM 0 HB2 PRO A 19 -21.008 33.372 20.260 1.00 0.71 H new ATOM 0 HB3 PRO A 19 -20.762 31.870 19.392 1.00 0.71 H new ATOM 0 HG2 PRO A 19 -20.918 34.670 18.327 1.00 0.77 H new ATOM 0 HG3 PRO A 19 -19.862 33.359 17.840 1.00 0.77 H new ATOM 0 HD2 PRO A 19 -22.059 34.045 16.390 1.00 0.73 H new ATOM 0 HD3 PRO A 19 -21.472 32.395 16.451 1.00 0.73 H new ATOM 296 N PRO A 20 -24.063 34.727 19.551 1.00 0.46 N ATOM 297 CA PRO A 20 -24.899 35.662 20.366 1.00 0.44 C ATOM 298 C PRO A 20 -26.273 35.841 19.708 1.00 0.41 C ATOM 299 O PRO A 20 -26.411 35.738 18.504 1.00 0.43 O ATOM 300 CB PRO A 20 -24.130 36.977 20.351 1.00 0.56 C ATOM 301 CG PRO A 20 -23.328 36.914 19.107 1.00 0.63 C ATOM 302 CD PRO A 20 -22.962 35.472 18.924 1.00 0.59 C ATOM 0 HA PRO A 20 -25.072 35.297 21.378 1.00 0.44 H new ATOM 0 HB2 PRO A 20 -24.805 37.833 20.347 1.00 0.56 H new ATOM 0 HB3 PRO A 20 -23.494 37.077 21.231 1.00 0.56 H new ATOM 0 HG2 PRO A 20 -23.900 37.283 18.255 1.00 0.63 H new ATOM 0 HG3 PRO A 20 -22.436 37.536 19.186 1.00 0.63 H new ATOM 0 HD2 PRO A 20 -22.863 35.219 17.868 1.00 0.59 H new ATOM 0 HD3 PRO A 20 -22.008 35.242 19.398 1.00 0.59 H new HETATM 310 N SEP A 21 -27.283 36.119 20.496 1.00 0.43 N HETATM 311 CA SEP A 21 -28.663 36.318 19.938 1.00 0.46 C HETATM 312 CB SEP A 21 -28.588 37.640 19.169 1.00 0.58 C HETATM 313 OG SEP A 21 -29.801 38.375 19.368 1.00 0.77 O HETATM 314 C SEP A 21 -29.043 35.157 19.001 1.00 0.37 C HETATM 315 O SEP A 21 -29.311 35.352 17.829 1.00 0.42 O HETATM 316 P SEP A 21 -29.899 39.921 18.930 1.00 0.85 P HETATM 317 O1P SEP A 21 -29.079 40.721 19.867 1.00 1.11 O HETATM 318 O2P SEP A 21 -29.651 40.005 17.474 1.00 1.66 O HETATM 319 O3P SEP A 21 -31.448 40.264 19.200 1.00 1.76 O HETATM 0 HB3 SEP A 21 -27.735 38.225 19.512 1.00 0.58 H new HETATM 0 HB2 SEP A 21 -28.436 37.448 18.107 1.00 0.58 H new HETATM 0 HA SEP A 21 -29.424 36.343 20.718 1.00 0.46 H new ATOM 325 N LYS A 22 -29.058 33.948 19.510 1.00 0.30 N ATOM 326 CA LYS A 22 -29.406 32.768 18.656 1.00 0.27 C ATOM 327 C LYS A 22 -30.910 32.747 18.337 1.00 0.27 C ATOM 328 O LYS A 22 -31.667 31.961 18.876 1.00 0.34 O ATOM 329 CB LYS A 22 -28.997 31.548 19.487 1.00 0.31 C ATOM 330 CG LYS A 22 -27.472 31.431 19.489 1.00 0.42 C ATOM 331 CD LYS A 22 -27.036 30.371 20.502 1.00 0.42 C ATOM 332 CE LYS A 22 -25.623 29.879 20.160 1.00 0.50 C ATOM 333 NZ LYS A 22 -25.761 29.129 18.873 1.00 0.81 N ATOM 0 H LYS A 22 -28.844 33.727 20.482 1.00 0.30 H new ATOM 0 HA LYS A 22 -28.897 32.792 17.693 1.00 0.27 H new ATOM 0 HB2 LYS A 22 -29.368 31.647 20.507 1.00 0.31 H new ATOM 0 HB3 LYS A 22 -29.443 30.644 19.072 1.00 0.31 H new ATOM 0 HG2 LYS A 22 -27.117 31.164 18.494 1.00 0.42 H new ATOM 0 HG3 LYS A 22 -27.024 32.393 19.740 1.00 0.42 H new ATOM 0 HD2 LYS A 22 -27.053 30.788 21.509 1.00 0.42 H new ATOM 0 HD3 LYS A 22 -27.735 29.535 20.492 1.00 0.42 H new ATOM 0 HE2 LYS A 22 -24.931 30.715 20.055 1.00 0.50 H new ATOM 0 HE3 LYS A 22 -25.230 29.237 20.948 1.00 0.50 H new ATOM 0 HZ1 LYS A 22 -25.217 28.244 18.927 1.00 0.81 H new ATOM 0 HZ2 LYS A 22 -26.764 28.910 18.705 1.00 0.81 H new ATOM 0 HZ3 LYS A 22 -25.398 29.711 18.091 1.00 0.81 H new ATOM 347 N THR A 23 -31.339 33.620 17.461 1.00 0.26 N ATOM 348 CA THR A 23 -32.789 33.684 17.083 1.00 0.31 C ATOM 349 C THR A 23 -32.986 33.414 15.575 1.00 0.30 C ATOM 350 O THR A 23 -34.093 33.182 15.126 1.00 0.44 O ATOM 351 CB THR A 23 -33.214 35.116 17.440 1.00 0.40 C ATOM 352 OG1 THR A 23 -33.310 35.243 18.852 1.00 0.60 O ATOM 353 CG2 THR A 23 -34.574 35.434 16.815 1.00 0.54 C ATOM 0 H THR A 23 -30.743 34.298 16.986 1.00 0.26 H new ATOM 0 HA THR A 23 -33.382 32.930 17.601 1.00 0.31 H new ATOM 0 HB THR A 23 -32.469 35.812 17.053 1.00 0.40 H new ATOM 0 HG1 THR A 23 -33.579 36.157 19.081 1.00 0.60 H new ATOM 0 HG21 THR A 23 -34.865 36.452 17.075 1.00 0.54 H new ATOM 0 HG22 THR A 23 -34.507 35.341 15.731 1.00 0.54 H new ATOM 0 HG23 THR A 23 -35.320 34.736 17.193 1.00 0.54 H new ATOM 361 N CYS A 24 -31.930 33.456 14.795 1.00 0.23 N ATOM 362 CA CYS A 24 -32.059 33.218 13.318 1.00 0.25 C ATOM 363 C CYS A 24 -32.614 31.814 13.027 1.00 0.25 C ATOM 364 O CYS A 24 -33.730 31.667 12.562 1.00 0.31 O ATOM 365 CB CYS A 24 -30.636 33.359 12.770 1.00 0.28 C ATOM 366 SG CYS A 24 -30.150 35.104 12.791 1.00 0.38 S ATOM 0 H CYS A 24 -30.981 33.645 15.118 1.00 0.23 H new ATOM 0 HA CYS A 24 -32.752 33.920 12.855 1.00 0.25 H new ATOM 0 HB2 CYS A 24 -29.943 32.770 13.372 1.00 0.28 H new ATOM 0 HB3 CYS A 24 -30.586 32.969 11.753 1.00 0.28 H new ATOM 0 HG CYS A 24 -28.941 35.223 12.327 1.00 0.38 H new ATOM 372 N LEU A 25 -31.848 30.781 13.295 1.00 0.23 N ATOM 373 CA LEU A 25 -32.338 29.390 13.031 1.00 0.25 C ATOM 374 C LEU A 25 -33.375 28.997 14.079 1.00 0.26 C ATOM 375 O LEU A 25 -34.559 28.955 13.810 1.00 0.31 O ATOM 376 CB LEU A 25 -31.101 28.491 13.149 1.00 0.27 C ATOM 377 CG LEU A 25 -30.561 28.162 11.755 1.00 0.35 C ATOM 378 CD1 LEU A 25 -29.221 27.439 11.884 1.00 0.43 C ATOM 379 CD2 LEU A 25 -31.552 27.256 11.021 1.00 0.44 C ATOM 0 H LEU A 25 -30.907 30.842 13.684 1.00 0.23 H new ATOM 0 HA LEU A 25 -32.810 29.302 12.053 1.00 0.25 H new ATOM 0 HB2 LEU A 25 -30.332 28.991 13.738 1.00 0.27 H new ATOM 0 HB3 LEU A 25 -31.358 27.572 13.675 1.00 0.27 H new ATOM 0 HG LEU A 25 -30.427 29.087 11.194 1.00 0.35 H new ATOM 0 HD11 LEU A 25 -28.837 27.205 10.891 1.00 0.43 H new ATOM 0 HD12 LEU A 25 -28.511 28.080 12.406 1.00 0.43 H new ATOM 0 HD13 LEU A 25 -29.358 26.516 12.447 1.00 0.43 H new ATOM 0 HD21 LEU A 25 -31.166 27.023 10.029 1.00 0.44 H new ATOM 0 HD22 LEU A 25 -31.687 26.333 11.584 1.00 0.44 H new ATOM 0 HD23 LEU A 25 -32.510 27.766 10.927 1.00 0.44 H new ATOM 391 N LYS A 26 -32.918 28.718 15.270 1.00 0.27 N ATOM 392 CA LYS A 26 -33.825 28.326 16.391 1.00 0.31 C ATOM 393 C LYS A 26 -34.831 27.232 15.975 1.00 0.33 C ATOM 394 O LYS A 26 -35.926 27.161 16.505 1.00 0.45 O ATOM 395 CB LYS A 26 -34.547 29.620 16.770 1.00 0.35 C ATOM 396 CG LYS A 26 -34.376 29.880 18.267 1.00 0.44 C ATOM 397 CD LYS A 26 -35.749 30.093 18.913 1.00 0.54 C ATOM 398 CE LYS A 26 -36.308 28.750 19.399 1.00 0.66 C ATOM 399 NZ LYS A 26 -37.287 28.327 18.354 1.00 0.65 N ATOM 0 H LYS A 26 -31.929 28.746 15.520 1.00 0.27 H new ATOM 0 HA LYS A 26 -33.268 27.895 17.223 1.00 0.31 H new ATOM 0 HB2 LYS A 26 -34.144 30.455 16.197 1.00 0.35 H new ATOM 0 HB3 LYS A 26 -35.606 29.544 16.522 1.00 0.35 H new ATOM 0 HG2 LYS A 26 -33.869 29.037 18.737 1.00 0.44 H new ATOM 0 HG3 LYS A 26 -33.749 30.758 18.424 1.00 0.44 H new ATOM 0 HD2 LYS A 26 -35.664 30.786 19.750 1.00 0.54 H new ATOM 0 HD3 LYS A 26 -36.433 30.544 18.194 1.00 0.54 H new ATOM 0 HE2 LYS A 26 -35.514 28.013 19.515 1.00 0.66 H new ATOM 0 HE3 LYS A 26 -36.791 28.854 20.371 1.00 0.66 H new ATOM 0 HZ1 LYS A 26 -37.818 27.498 18.691 1.00 0.65 H new ATOM 0 HZ2 LYS A 26 -37.948 29.107 18.161 1.00 0.65 H new ATOM 0 HZ3 LYS A 26 -36.778 28.081 17.481 1.00 0.65 H new ATOM 413 N GLU A 27 -34.470 26.378 15.046 1.00 0.30 N ATOM 414 CA GLU A 27 -35.405 25.293 14.616 1.00 0.35 C ATOM 415 C GLU A 27 -34.628 23.990 14.377 1.00 0.37 C ATOM 416 O GLU A 27 -34.774 23.035 15.115 1.00 0.48 O ATOM 417 CB GLU A 27 -36.043 25.811 13.323 1.00 0.35 C ATOM 418 CG GLU A 27 -37.401 26.448 13.649 1.00 0.37 C ATOM 419 CD GLU A 27 -37.607 27.701 12.798 1.00 0.40 C ATOM 420 OE1 GLU A 27 -38.010 27.557 11.655 1.00 0.53 O ATOM 421 OE2 GLU A 27 -37.364 28.786 13.303 1.00 0.47 O ATOM 0 H GLU A 27 -33.569 26.387 14.568 1.00 0.30 H new ATOM 0 HA GLU A 27 -36.160 25.066 15.368 1.00 0.35 H new ATOM 0 HB2 GLU A 27 -35.389 26.543 12.849 1.00 0.35 H new ATOM 0 HB3 GLU A 27 -36.172 24.993 12.614 1.00 0.35 H new ATOM 0 HG2 GLU A 27 -38.202 25.734 13.459 1.00 0.37 H new ATOM 0 HG3 GLU A 27 -37.447 26.705 14.707 1.00 0.37 H new ATOM 428 N GLU A 28 -33.793 23.947 13.368 1.00 0.36 N ATOM 429 CA GLU A 28 -32.996 22.705 13.105 1.00 0.40 C ATOM 430 C GLU A 28 -31.656 22.758 13.863 1.00 0.41 C ATOM 431 O GLU A 28 -31.024 21.744 14.087 1.00 0.50 O ATOM 432 CB GLU A 28 -32.773 22.677 11.586 1.00 0.45 C ATOM 433 CG GLU A 28 -31.709 23.708 11.186 1.00 0.50 C ATOM 434 CD GLU A 28 -31.606 23.773 9.663 1.00 0.56 C ATOM 435 OE1 GLU A 28 -32.452 24.410 9.055 1.00 0.85 O ATOM 436 OE2 GLU A 28 -30.682 23.185 9.125 1.00 0.63 O ATOM 0 H GLU A 28 -33.628 24.714 12.716 1.00 0.36 H new ATOM 0 HA GLU A 28 -33.510 21.807 13.447 1.00 0.40 H new ATOM 0 HB2 GLU A 28 -32.459 21.680 11.276 1.00 0.45 H new ATOM 0 HB3 GLU A 28 -33.709 22.891 11.070 1.00 0.45 H new ATOM 0 HG2 GLU A 28 -31.970 24.688 11.585 1.00 0.50 H new ATOM 0 HG3 GLU A 28 -30.745 23.435 11.615 1.00 0.50 H new ATOM 443 N MET A 29 -31.226 23.934 14.261 1.00 0.38 N ATOM 444 CA MET A 29 -29.936 24.063 15.007 1.00 0.43 C ATOM 445 C MET A 29 -30.104 25.031 16.187 1.00 0.39 C ATOM 446 O MET A 29 -31.033 25.818 16.230 1.00 0.51 O ATOM 447 CB MET A 29 -28.942 24.624 13.986 1.00 0.50 C ATOM 448 CG MET A 29 -28.053 23.494 13.460 1.00 0.81 C ATOM 449 SD MET A 29 -26.937 24.146 12.192 1.00 1.20 S ATOM 450 CE MET A 29 -28.003 23.836 10.762 1.00 2.27 C ATOM 0 H MET A 29 -31.718 24.813 14.099 1.00 0.38 H new ATOM 0 HA MET A 29 -29.599 23.113 15.421 1.00 0.43 H new ATOM 0 HB2 MET A 29 -29.478 25.092 13.161 1.00 0.50 H new ATOM 0 HB3 MET A 29 -28.329 25.398 14.448 1.00 0.50 H new ATOM 0 HG2 MET A 29 -27.478 23.059 14.277 1.00 0.81 H new ATOM 0 HG3 MET A 29 -28.668 22.697 13.043 1.00 0.81 H new ATOM 0 HE1 MET A 29 -27.387 23.686 9.875 1.00 2.27 H new ATOM 0 HE2 MET A 29 -28.603 22.944 10.942 1.00 2.27 H new ATOM 0 HE3 MET A 29 -28.661 24.691 10.606 1.00 2.27 H new ATOM 460 N ALA A 30 -29.210 24.980 17.143 1.00 0.52 N ATOM 461 CA ALA A 30 -29.311 25.895 18.323 1.00 0.53 C ATOM 462 C ALA A 30 -28.146 26.895 18.334 1.00 0.58 C ATOM 463 O ALA A 30 -27.043 26.508 17.979 1.00 1.12 O ATOM 464 CB ALA A 30 -29.244 24.974 19.543 1.00 0.86 C ATOM 465 OXT ALA A 30 -28.375 28.036 18.702 1.00 0.49 O ATOM 0 H ALA A 30 -28.413 24.343 17.158 1.00 0.52 H new ATOM 0 HA ALA A 30 -30.226 26.486 18.306 1.00 0.53 H new ATOM 0 HB1 ALA A 30 -29.312 25.570 20.453 1.00 0.86 H new ATOM 0 HB2 ALA A 30 -30.072 24.266 19.510 1.00 0.86 H new ATOM 0 HB3 ALA A 30 -28.300 24.429 19.536 1.00 0.86 H new TER 471 ALA A 30