USER MOD reduce.3.24.130724 H: found=0, std=0, add=233, 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 H2 : A 15 SEP N : A 14 LYS C :(H bumps) 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+ 137:sc= -0.559 (180deg=-0.9) USER MOD Single : A 3 SER OG : rot -56:sc= 0.0133 USER MOD Single : A 4 SER OG : rot 44:sc= 0.967 USER MOD Single : A 6 CYS SG : rot 180:sc= 0 USER MOD Single : A 8 SER OG : rot -44:sc= 0.525 USER MOD Single : A 9 SER OG : rot -116:sc= 1.27 USER MOD Single : A 10 TYR OH : rot 30:sc= -0.582 USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 17 ASN : amide:sc= -5.1! C(o=-5.1!,f=-13!) USER MOD Single : A 18 LYS NZ :NH3+ -178:sc= 1.06 (180deg=1.01) USER MOD Single : A 22 LYS NZ :NH3+ 174:sc= 1.15 (180deg=0.918) USER MOD Single : A 23 THR OG1 : rot 180:sc= 0 USER MOD Single : A 24 CYS SG : rot -117:sc= 0.00172 USER MOD Single : A 26 LYS NZ :NH3+ -166:sc= 2.4 (180deg=2.05) USER MOD Single : A 29 MET CE :methyl -128:sc= 0 (180deg=-1.04) USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 1 -40.366 24.352 18.653 1.00 2.93 N ATOM 2 CA MET A 1 -39.041 23.929 18.099 1.00 2.16 C ATOM 3 C MET A 1 -39.126 22.510 17.517 1.00 2.47 C ATOM 4 O MET A 1 -40.099 21.806 17.715 1.00 3.12 O ATOM 5 CB MET A 1 -38.064 23.976 19.285 1.00 1.47 C ATOM 6 CG MET A 1 -38.481 22.967 20.363 1.00 2.20 C ATOM 7 SD MET A 1 -39.374 23.828 21.681 1.00 3.04 S ATOM 8 CE MET A 1 -39.739 22.373 22.694 1.00 3.72 C ATOM 0 H1 MET A 1 -40.224 24.827 19.567 1.00 2.93 H new ATOM 0 H2 MET A 1 -40.826 25.007 17.990 1.00 2.93 H new ATOM 0 H3 MET A 1 -40.969 23.515 18.788 1.00 2.93 H new ATOM 0 HA MET A 1 -38.716 24.579 17.287 1.00 2.16 H new ATOM 0 HB2 MET A 1 -37.054 23.753 18.941 1.00 1.47 H new ATOM 0 HB3 MET A 1 -38.043 24.981 19.707 1.00 1.47 H new ATOM 0 HG2 MET A 1 -39.112 22.193 19.927 1.00 2.20 H new ATOM 0 HG3 MET A 1 -37.601 22.469 20.770 1.00 2.20 H new ATOM 0 HE1 MET A 1 -40.297 22.677 23.579 1.00 3.72 H new ATOM 0 HE2 MET A 1 -40.334 21.666 22.115 1.00 3.72 H new ATOM 0 HE3 MET A 1 -38.806 21.898 22.998 1.00 3.72 H new ATOM 20 N ILE A 2 -38.112 22.089 16.804 1.00 2.21 N ATOM 21 CA ILE A 2 -38.120 20.718 16.205 1.00 2.53 C ATOM 22 C ILE A 2 -37.157 19.804 16.975 1.00 1.74 C ATOM 23 O ILE A 2 -35.978 20.082 17.086 1.00 1.14 O ATOM 24 CB ILE A 2 -37.650 20.913 14.755 1.00 3.10 C ATOM 25 CG1 ILE A 2 -38.744 21.626 13.944 1.00 4.07 C ATOM 26 CG2 ILE A 2 -37.345 19.554 14.113 1.00 3.24 C ATOM 27 CD1 ILE A 2 -40.041 20.811 13.979 1.00 4.68 C ATOM 0 H ILE A 2 -37.275 22.638 16.610 1.00 2.21 H new ATOM 0 HA ILE A 2 -39.103 20.249 16.249 1.00 2.53 H new ATOM 0 HB ILE A 2 -36.745 21.520 14.758 1.00 3.10 H new ATOM 0 HG12 ILE A 2 -38.920 22.621 14.352 1.00 4.07 H new ATOM 0 HG13 ILE A 2 -38.416 21.758 12.913 1.00 4.07 H new ATOM 0 HG21 ILE A 2 -37.013 19.703 13.086 1.00 3.24 H new ATOM 0 HG22 ILE A 2 -36.560 19.052 14.679 1.00 3.24 H new ATOM 0 HG23 ILE A 2 -38.245 18.939 14.118 1.00 3.24 H new ATOM 0 HD11 ILE A 2 -40.809 21.325 13.401 1.00 4.68 H new ATOM 0 HD12 ILE A 2 -39.863 19.825 13.550 1.00 4.68 H new ATOM 0 HD13 ILE A 2 -40.375 20.702 15.011 1.00 4.68 H new ATOM 39 N SER A 3 -37.652 18.711 17.502 1.00 1.98 N ATOM 40 CA SER A 3 -36.766 17.772 18.264 1.00 1.59 C ATOM 41 C SER A 3 -36.147 16.734 17.313 1.00 1.15 C ATOM 42 O SER A 3 -36.268 15.538 17.517 1.00 1.19 O ATOM 43 CB SER A 3 -37.683 17.098 19.286 1.00 2.41 C ATOM 44 OG SER A 3 -36.888 16.455 20.276 1.00 2.82 O ATOM 0 H SER A 3 -38.630 18.427 17.438 1.00 1.98 H new ATOM 0 HA SER A 3 -35.936 18.287 18.747 1.00 1.59 H new ATOM 0 HB2 SER A 3 -38.335 17.837 19.750 1.00 2.41 H new ATOM 0 HB3 SER A 3 -38.327 16.371 18.791 1.00 2.41 H new ATOM 0 HG SER A 3 -36.279 15.820 19.845 1.00 2.82 H new ATOM 50 N SER A 4 -35.488 17.188 16.276 1.00 0.86 N ATOM 51 CA SER A 4 -34.854 16.245 15.302 1.00 0.76 C ATOM 52 C SER A 4 -33.867 17.003 14.408 1.00 0.72 C ATOM 53 O SER A 4 -34.192 18.044 13.875 1.00 0.98 O ATOM 54 CB SER A 4 -36.010 15.684 14.469 1.00 1.26 C ATOM 55 OG SER A 4 -36.422 14.434 15.015 1.00 1.46 O ATOM 0 H SER A 4 -35.361 18.177 16.061 1.00 0.86 H new ATOM 0 HA SER A 4 -34.296 15.452 15.800 1.00 0.76 H new ATOM 0 HB2 SER A 4 -36.845 16.385 14.466 1.00 1.26 H new ATOM 0 HB3 SER A 4 -35.698 15.556 13.433 1.00 1.26 H new ATOM 0 HG SER A 4 -36.468 14.503 15.991 1.00 1.46 H new ATOM 61 N VAL A 5 -32.671 16.475 14.249 1.00 0.69 N ATOM 62 CA VAL A 5 -31.611 17.124 13.392 1.00 0.95 C ATOM 63 C VAL A 5 -31.693 18.661 13.433 1.00 0.76 C ATOM 64 O VAL A 5 -32.283 19.302 12.582 1.00 0.85 O ATOM 65 CB VAL A 5 -31.825 16.568 11.974 1.00 1.44 C ATOM 66 CG1 VAL A 5 -33.269 16.788 11.507 1.00 1.57 C ATOM 67 CG2 VAL A 5 -30.868 17.260 10.999 1.00 1.69 C ATOM 0 H VAL A 5 -32.376 15.602 14.686 1.00 0.69 H new ATOM 0 HA VAL A 5 -30.611 16.893 13.758 1.00 0.95 H new ATOM 0 HB VAL A 5 -31.626 15.497 11.996 1.00 1.44 H new ATOM 0 HG11 VAL A 5 -33.392 16.385 10.502 1.00 1.57 H new ATOM 0 HG12 VAL A 5 -33.953 16.280 12.187 1.00 1.57 H new ATOM 0 HG13 VAL A 5 -33.490 17.855 11.500 1.00 1.57 H new ATOM 0 HG21 VAL A 5 -31.022 16.864 9.995 1.00 1.69 H new ATOM 0 HG22 VAL A 5 -31.061 18.333 10.999 1.00 1.69 H new ATOM 0 HG23 VAL A 5 -29.839 17.076 11.307 1.00 1.69 H new ATOM 77 N CYS A 6 -31.087 19.248 14.430 1.00 0.77 N ATOM 78 CA CYS A 6 -31.105 20.740 14.562 1.00 0.64 C ATOM 79 C CYS A 6 -30.304 21.397 13.431 1.00 0.55 C ATOM 80 O CYS A 6 -30.822 22.204 12.682 1.00 0.59 O ATOM 81 CB CYS A 6 -30.449 21.035 15.914 1.00 0.70 C ATOM 82 SG CYS A 6 -31.529 20.466 17.251 1.00 0.90 S ATOM 0 H CYS A 6 -30.576 18.758 15.165 1.00 0.77 H new ATOM 0 HA CYS A 6 -32.119 21.135 14.502 1.00 0.64 H new ATOM 0 HB2 CYS A 6 -29.482 20.536 15.977 1.00 0.70 H new ATOM 0 HB3 CYS A 6 -30.263 22.104 16.014 1.00 0.70 H new ATOM 0 HG CYS A 6 -30.969 20.716 18.397 1.00 0.90 H new ATOM 88 N VAL A 7 -29.045 21.055 13.300 1.00 0.50 N ATOM 89 CA VAL A 7 -28.215 21.660 12.212 1.00 0.45 C ATOM 90 C VAL A 7 -28.500 20.937 10.886 1.00 0.48 C ATOM 91 O VAL A 7 -29.263 19.990 10.843 1.00 0.54 O ATOM 92 CB VAL A 7 -26.750 21.469 12.643 1.00 0.46 C ATOM 93 CG1 VAL A 7 -25.841 22.358 11.790 1.00 0.46 C ATOM 94 CG2 VAL A 7 -26.580 21.864 14.115 1.00 0.51 C ATOM 0 H VAL A 7 -28.558 20.386 13.897 1.00 0.50 H new ATOM 0 HA VAL A 7 -28.439 22.716 12.059 1.00 0.45 H new ATOM 0 HB VAL A 7 -26.481 20.421 12.509 1.00 0.46 H new ATOM 0 HG11 VAL A 7 -24.805 22.220 12.098 1.00 0.46 H new ATOM 0 HG12 VAL A 7 -25.947 22.085 10.740 1.00 0.46 H new ATOM 0 HG13 VAL A 7 -26.124 23.402 11.924 1.00 0.46 H new ATOM 0 HG21 VAL A 7 -25.540 21.726 14.411 1.00 0.51 H new ATOM 0 HG22 VAL A 7 -26.858 22.910 14.246 1.00 0.51 H new ATOM 0 HG23 VAL A 7 -27.221 21.238 14.736 1.00 0.51 H new ATOM 104 N SER A 8 -27.904 21.386 9.805 1.00 0.49 N ATOM 105 CA SER A 8 -28.141 20.744 8.467 1.00 0.57 C ATOM 106 C SER A 8 -29.633 20.805 8.084 1.00 0.63 C ATOM 107 O SER A 8 -30.097 20.050 7.250 1.00 0.73 O ATOM 108 CB SER A 8 -27.675 19.294 8.626 1.00 0.61 C ATOM 109 OG SER A 8 -27.706 18.645 7.360 1.00 0.72 O ATOM 0 H SER A 8 -27.258 22.176 9.791 1.00 0.49 H new ATOM 0 HA SER A 8 -27.601 21.257 7.671 1.00 0.57 H new ATOM 0 HB2 SER A 8 -26.665 19.268 9.035 1.00 0.61 H new ATOM 0 HB3 SER A 8 -28.319 18.769 9.332 1.00 0.61 H new ATOM 0 HG SER A 8 -28.541 18.869 6.898 1.00 0.72 H new ATOM 115 N SER A 9 -30.378 21.703 8.683 1.00 0.64 N ATOM 116 CA SER A 9 -31.834 21.831 8.359 1.00 0.74 C ATOM 117 C SER A 9 -32.138 23.254 7.879 1.00 0.74 C ATOM 118 O SER A 9 -32.868 23.458 6.928 1.00 0.85 O ATOM 119 CB SER A 9 -32.558 21.531 9.674 1.00 0.77 C ATOM 120 OG SER A 9 -33.933 21.284 9.408 1.00 0.90 O ATOM 0 H SER A 9 -30.037 22.357 9.387 1.00 0.64 H new ATOM 0 HA SER A 9 -32.148 21.155 7.563 1.00 0.74 H new ATOM 0 HB2 SER A 9 -32.109 20.665 10.160 1.00 0.77 H new ATOM 0 HB3 SER A 9 -32.454 22.372 10.360 1.00 0.77 H new ATOM 0 HG SER A 9 -34.479 21.975 9.838 1.00 0.90 H new ATOM 126 N TYR A 10 -31.572 24.233 8.535 1.00 0.65 N ATOM 127 CA TYR A 10 -31.797 25.662 8.143 1.00 0.65 C ATOM 128 C TYR A 10 -31.109 26.001 6.805 1.00 0.66 C ATOM 129 O TYR A 10 -30.723 25.129 6.050 1.00 0.70 O ATOM 130 CB TYR A 10 -31.200 26.486 9.297 1.00 0.58 C ATOM 131 CG TYR A 10 -29.694 26.292 9.418 1.00 0.46 C ATOM 132 CD1 TYR A 10 -29.008 25.340 8.642 1.00 0.58 C ATOM 133 CD2 TYR A 10 -28.986 27.079 10.326 1.00 0.40 C ATOM 134 CE1 TYR A 10 -27.627 25.186 8.782 1.00 0.49 C ATOM 135 CE2 TYR A 10 -27.606 26.923 10.467 1.00 0.40 C ATOM 136 CZ TYR A 10 -26.925 25.977 9.695 1.00 0.34 C ATOM 137 OH TYR A 10 -25.561 25.826 9.832 1.00 0.35 O ATOM 0 H TYR A 10 -30.955 24.104 9.337 1.00 0.65 H new ATOM 0 HA TYR A 10 -32.855 25.875 7.988 1.00 0.65 H new ATOM 0 HB2 TYR A 10 -31.418 27.542 9.139 1.00 0.58 H new ATOM 0 HB3 TYR A 10 -31.679 26.199 10.233 1.00 0.58 H new ATOM 0 HD1 TYR A 10 -29.550 24.727 7.937 1.00 0.58 H new ATOM 0 HD2 TYR A 10 -29.508 27.812 10.923 1.00 0.40 H new ATOM 0 HE1 TYR A 10 -27.102 24.456 8.185 1.00 0.49 H new ATOM 0 HE2 TYR A 10 -27.064 27.534 11.173 1.00 0.40 H new ATOM 0 HH TYR A 10 -25.177 25.534 8.979 1.00 0.35 H new ATOM 147 N ARG A 11 -30.960 27.271 6.511 1.00 0.67 N ATOM 148 CA ARG A 11 -30.309 27.686 5.225 1.00 0.72 C ATOM 149 C ARG A 11 -28.792 27.890 5.400 1.00 0.64 C ATOM 150 O ARG A 11 -28.053 27.904 4.433 1.00 0.70 O ATOM 151 CB ARG A 11 -30.980 29.011 4.853 1.00 0.78 C ATOM 152 CG ARG A 11 -32.493 28.807 4.718 1.00 0.88 C ATOM 153 CD ARG A 11 -32.905 28.947 3.251 1.00 1.03 C ATOM 154 NE ARG A 11 -34.340 29.353 3.298 1.00 1.09 N ATOM 155 CZ ARG A 11 -35.276 28.446 3.348 1.00 1.20 C ATOM 156 NH1 ARG A 11 -35.534 27.839 4.472 1.00 1.25 N ATOM 157 NH2 ARG A 11 -35.950 28.150 2.275 1.00 1.44 N ATOM 0 H ARG A 11 -31.262 28.041 7.108 1.00 0.67 H new ATOM 0 HA ARG A 11 -30.428 26.923 4.455 1.00 0.72 H new ATOM 0 HB2 ARG A 11 -30.772 29.761 5.616 1.00 0.78 H new ATOM 0 HB3 ARG A 11 -30.569 29.387 3.916 1.00 0.78 H new ATOM 0 HG2 ARG A 11 -32.771 27.821 5.091 1.00 0.88 H new ATOM 0 HG3 ARG A 11 -33.024 29.540 5.326 1.00 0.88 H new ATOM 0 HD2 ARG A 11 -32.299 29.694 2.739 1.00 1.03 H new ATOM 0 HD3 ARG A 11 -32.776 28.008 2.712 1.00 1.03 H new ATOM 0 HE ARG A 11 -34.590 30.342 3.291 1.00 1.09 H new ATOM 0 HH11 ARG A 11 -35.004 28.073 5.312 1.00 1.25 H new ATOM 0 HH12 ARG A 11 -36.266 27.130 4.512 1.00 1.25 H new ATOM 0 HH21 ARG A 11 -35.746 28.627 1.397 1.00 1.44 H new ATOM 0 HH22 ARG A 11 -36.682 27.441 2.312 1.00 1.44 H new ATOM 171 N GLY A 12 -28.321 28.062 6.612 1.00 0.55 N ATOM 172 CA GLY A 12 -26.859 28.275 6.829 1.00 0.50 C ATOM 173 C GLY A 12 -26.642 29.061 8.122 1.00 0.42 C ATOM 174 O GLY A 12 -27.315 30.041 8.382 1.00 0.45 O ATOM 0 H GLY A 12 -28.888 28.064 7.460 1.00 0.55 H new ATOM 0 HA2 GLY A 12 -26.346 27.315 6.884 1.00 0.50 H new ATOM 0 HA3 GLY A 12 -26.431 28.817 5.986 1.00 0.50 H new ATOM 178 N ARG A 13 -25.700 28.637 8.929 1.00 0.34 N ATOM 179 CA ARG A 13 -25.410 29.350 10.218 1.00 0.28 C ATOM 180 C ARG A 13 -25.194 30.848 9.972 1.00 0.36 C ATOM 181 O ARG A 13 -25.402 31.662 10.853 1.00 0.35 O ATOM 182 CB ARG A 13 -24.128 28.706 10.759 1.00 0.28 C ATOM 183 CG ARG A 13 -24.471 27.786 11.933 1.00 0.24 C ATOM 184 CD ARG A 13 -24.772 28.627 13.177 1.00 0.28 C ATOM 185 NE ARG A 13 -23.618 28.389 14.093 1.00 0.34 N ATOM 186 CZ ARG A 13 -23.743 27.578 15.106 1.00 0.46 C ATOM 187 NH1 ARG A 13 -24.549 27.878 16.084 1.00 0.52 N ATOM 188 NH2 ARG A 13 -23.058 26.471 15.139 1.00 0.60 N ATOM 0 H ARG A 13 -25.114 27.822 8.751 1.00 0.34 H new ATOM 0 HA ARG A 13 -26.238 29.263 10.922 1.00 0.28 H new ATOM 0 HB2 ARG A 13 -23.634 28.138 9.971 1.00 0.28 H new ATOM 0 HB3 ARG A 13 -23.429 29.478 11.081 1.00 0.28 H new ATOM 0 HG2 ARG A 13 -25.333 27.167 11.683 1.00 0.24 H new ATOM 0 HG3 ARG A 13 -23.640 27.109 12.132 1.00 0.24 H new ATOM 0 HD2 ARG A 13 -24.865 29.684 12.926 1.00 0.28 H new ATOM 0 HD3 ARG A 13 -25.712 28.325 13.639 1.00 0.28 H new ATOM 0 HE ARG A 13 -22.730 28.862 13.926 1.00 0.34 H new ATOM 0 HH11 ARG A 13 -25.082 28.747 16.057 1.00 0.52 H new ATOM 0 HH12 ARG A 13 -24.647 27.244 16.877 1.00 0.52 H new ATOM 0 HH21 ARG A 13 -22.425 26.240 14.373 1.00 0.60 H new ATOM 0 HH22 ARG A 13 -23.154 25.835 15.931 1.00 0.60 H new ATOM 202 N LYS A 14 -24.797 31.212 8.772 1.00 0.46 N ATOM 203 CA LYS A 14 -24.583 32.657 8.433 1.00 0.56 C ATOM 204 C LYS A 14 -25.776 33.477 8.925 1.00 0.55 C ATOM 205 O LYS A 14 -25.630 34.532 9.517 1.00 0.59 O ATOM 206 CB LYS A 14 -24.520 32.706 6.900 1.00 0.65 C ATOM 207 CG LYS A 14 -23.468 31.728 6.366 1.00 0.67 C ATOM 208 CD LYS A 14 -24.002 31.052 5.101 1.00 0.76 C ATOM 209 CE LYS A 14 -22.876 30.269 4.419 1.00 0.97 C ATOM 210 NZ LYS A 14 -23.415 29.911 3.074 1.00 1.23 N ATOM 0 H LYS A 14 -24.611 30.563 8.007 1.00 0.46 H new ATOM 0 HA LYS A 14 -23.682 33.061 8.894 1.00 0.56 H new ATOM 0 HB2 LYS A 14 -25.497 32.459 6.484 1.00 0.65 H new ATOM 0 HB3 LYS A 14 -24.281 33.718 6.574 1.00 0.65 H new ATOM 0 HG2 LYS A 14 -22.541 32.258 6.146 1.00 0.67 H new ATOM 0 HG3 LYS A 14 -23.235 30.978 7.122 1.00 0.67 H new ATOM 0 HD2 LYS A 14 -24.823 30.381 5.355 1.00 0.76 H new ATOM 0 HD3 LYS A 14 -24.402 31.801 4.418 1.00 0.76 H new ATOM 0 HE2 LYS A 14 -21.971 30.871 4.334 1.00 0.97 H new ATOM 0 HE3 LYS A 14 -22.613 29.378 4.989 1.00 0.97 H new ATOM 0 HZ1 LYS A 14 -22.700 29.372 2.546 1.00 1.23 H new ATOM 0 HZ2 LYS A 14 -24.272 29.332 3.186 1.00 1.23 H new ATOM 0 HZ3 LYS A 14 -23.650 30.779 2.552 1.00 1.23 H new HETATM 224 N SEP A 15 -26.954 32.971 8.691 1.00 0.53 N HETATM 225 CA SEP A 15 -28.196 33.670 9.139 1.00 0.55 C HETATM 226 CB SEP A 15 -28.977 33.952 7.854 1.00 0.68 C HETATM 227 OG SEP A 15 -29.172 35.366 7.713 1.00 0.81 O HETATM 228 C SEP A 15 -29.007 32.758 10.075 1.00 0.46 C HETATM 229 O SEP A 15 -30.223 32.774 10.068 1.00 0.51 O HETATM 230 P SEP A 15 -30.107 36.172 8.748 1.00 0.85 P HETATM 231 O1P SEP A 15 -31.407 35.470 8.841 1.00 0.91 O HETATM 232 O2P SEP A 15 -29.320 36.436 9.974 1.00 0.84 O HETATM 233 O3P SEP A 15 -30.342 37.571 7.990 1.00 1.09 O HETATM 0 HB3 SEP A 15 -28.435 33.561 6.993 1.00 0.68 H new HETATM 0 HB2 SEP A 15 -29.940 33.442 7.882 1.00 0.68 H new HETATM 0 HA SEP A 15 -27.981 34.584 9.693 1.00 0.55 H new ATOM 239 N GLY A 16 -28.336 31.968 10.877 1.00 0.38 N ATOM 240 CA GLY A 16 -29.047 31.052 11.818 1.00 0.33 C ATOM 241 C GLY A 16 -28.655 31.404 13.256 1.00 0.22 C ATOM 242 O GLY A 16 -28.463 32.558 13.591 1.00 0.25 O ATOM 0 H GLY A 16 -27.318 31.919 10.919 1.00 0.38 H new ATOM 0 HA2 GLY A 16 -30.125 31.145 11.689 1.00 0.33 H new ATOM 0 HA3 GLY A 16 -28.788 30.016 11.601 1.00 0.33 H new ATOM 246 N ASN A 17 -28.532 30.420 14.107 1.00 0.22 N ATOM 247 CA ASN A 17 -28.151 30.700 15.525 1.00 0.22 C ATOM 248 C ASN A 17 -26.640 30.954 15.628 1.00 0.22 C ATOM 249 O ASN A 17 -25.867 30.061 15.927 1.00 0.31 O ATOM 250 CB ASN A 17 -28.547 29.440 16.308 1.00 0.35 C ATOM 251 CG ASN A 17 -29.936 29.629 16.928 1.00 0.41 C ATOM 252 OD1 ASN A 17 -30.696 30.477 16.507 1.00 0.41 O ATOM 253 ND2 ASN A 17 -30.308 28.859 17.911 1.00 0.53 N ATOM 0 H ASN A 17 -28.678 29.436 13.883 1.00 0.22 H new ATOM 0 HA ASN A 17 -28.647 31.588 15.917 1.00 0.22 H new ATOM 0 HB2 ASN A 17 -28.549 28.575 15.645 1.00 0.35 H new ATOM 0 HB3 ASN A 17 -27.814 29.241 17.090 1.00 0.35 H new ATOM 0 HD21 ASN A 17 -31.234 28.970 18.323 1.00 0.53 H new ATOM 0 HD22 ASN A 17 -29.673 28.145 18.268 1.00 0.53 H new ATOM 260 N LYS A 18 -26.218 32.169 15.387 1.00 0.25 N ATOM 261 CA LYS A 18 -24.760 32.501 15.476 1.00 0.37 C ATOM 262 C LYS A 18 -24.325 32.529 16.953 1.00 0.46 C ATOM 263 O LYS A 18 -25.144 32.337 17.833 1.00 0.48 O ATOM 264 CB LYS A 18 -24.642 33.896 14.839 1.00 0.43 C ATOM 265 CG LYS A 18 -24.695 33.778 13.309 1.00 0.45 C ATOM 266 CD LYS A 18 -25.953 34.476 12.783 1.00 0.42 C ATOM 267 CE LYS A 18 -25.680 35.975 12.619 1.00 0.52 C ATOM 268 NZ LYS A 18 -26.206 36.326 11.266 1.00 0.55 N ATOM 0 H LYS A 18 -26.822 32.950 15.131 1.00 0.25 H new ATOM 0 HA LYS A 18 -24.124 31.772 14.973 1.00 0.37 H new ATOM 0 HB2 LYS A 18 -25.451 34.536 15.191 1.00 0.43 H new ATOM 0 HB3 LYS A 18 -23.707 34.367 15.144 1.00 0.43 H new ATOM 0 HG2 LYS A 18 -23.806 34.229 12.868 1.00 0.45 H new ATOM 0 HG3 LYS A 18 -24.699 32.728 13.015 1.00 0.45 H new ATOM 0 HD2 LYS A 18 -26.248 34.043 11.827 1.00 0.42 H new ATOM 0 HD3 LYS A 18 -26.782 34.321 13.473 1.00 0.42 H new ATOM 0 HE2 LYS A 18 -26.179 36.553 13.397 1.00 0.52 H new ATOM 0 HE3 LYS A 18 -24.614 36.191 12.695 1.00 0.52 H new ATOM 0 HZ1 LYS A 18 -26.022 37.331 11.072 1.00 0.55 H new ATOM 0 HZ2 LYS A 18 -25.732 35.742 10.547 1.00 0.55 H new ATOM 0 HZ3 LYS A 18 -27.230 36.149 11.235 1.00 0.55 H new ATOM 282 N PRO A 19 -23.049 32.764 17.185 1.00 0.59 N ATOM 283 CA PRO A 19 -22.595 32.799 18.608 1.00 0.71 C ATOM 284 C PRO A 19 -23.354 33.860 19.452 1.00 0.70 C ATOM 285 O PRO A 19 -23.366 33.761 20.665 1.00 0.80 O ATOM 286 CB PRO A 19 -21.086 33.056 18.516 1.00 0.84 C ATOM 287 CG PRO A 19 -20.878 33.675 17.181 1.00 0.82 C ATOM 288 CD PRO A 19 -21.922 33.076 16.282 1.00 0.68 C ATOM 0 HA PRO A 19 -22.810 31.870 19.135 1.00 0.71 H new ATOM 0 HB2 PRO A 19 -20.750 33.718 19.314 1.00 0.84 H new ATOM 0 HB3 PRO A 19 -20.522 32.128 18.612 1.00 0.84 H new ATOM 0 HG2 PRO A 19 -20.982 34.759 17.233 1.00 0.82 H new ATOM 0 HG3 PRO A 19 -19.875 33.469 16.807 1.00 0.82 H new ATOM 0 HD2 PRO A 19 -22.221 33.774 15.500 1.00 0.68 H new ATOM 0 HD3 PRO A 19 -21.551 32.180 15.785 1.00 0.68 H new ATOM 296 N PRO A 20 -24.009 34.803 18.795 1.00 0.62 N ATOM 297 CA PRO A 20 -24.805 35.797 19.577 1.00 0.61 C ATOM 298 C PRO A 20 -26.247 35.846 19.054 1.00 0.48 C ATOM 299 O PRO A 20 -26.496 35.675 17.874 1.00 0.40 O ATOM 300 CB PRO A 20 -24.112 37.130 19.332 1.00 0.68 C ATOM 301 CG PRO A 20 -23.435 36.952 18.028 1.00 0.69 C ATOM 302 CD PRO A 20 -23.019 35.514 17.966 1.00 0.70 C ATOM 0 HA PRO A 20 -24.855 35.546 20.637 1.00 0.61 H new ATOM 0 HB2 PRO A 20 -24.828 37.951 19.300 1.00 0.68 H new ATOM 0 HB3 PRO A 20 -23.398 37.359 20.123 1.00 0.68 H new ATOM 0 HG2 PRO A 20 -24.105 37.199 17.205 1.00 0.69 H new ATOM 0 HG3 PRO A 20 -22.571 37.611 17.945 1.00 0.69 H new ATOM 0 HD2 PRO A 20 -23.022 35.144 16.941 1.00 0.70 H new ATOM 0 HD3 PRO A 20 -22.008 35.377 18.351 1.00 0.70 H new HETATM 310 N SEP A 21 -27.190 36.088 19.928 1.00 0.48 N HETATM 311 CA SEP A 21 -28.634 36.166 19.518 1.00 0.40 C HETATM 312 CB SEP A 21 -28.736 37.407 18.625 1.00 0.38 C HETATM 313 OG SEP A 21 -30.112 37.642 18.301 1.00 0.43 O HETATM 314 C SEP A 21 -29.066 34.904 18.748 1.00 0.36 C HETATM 315 O SEP A 21 -29.286 34.940 17.550 1.00 0.30 O HETATM 316 P SEP A 21 -30.545 38.054 16.805 1.00 0.45 P HETATM 317 O1P SEP A 21 -29.695 37.306 15.852 1.00 0.94 O HETATM 318 O2P SEP A 21 -32.019 37.959 16.710 1.00 0.60 O HETATM 319 O3P SEP A 21 -30.134 39.608 16.735 1.00 0.88 O HETATM 0 HB3 SEP A 21 -28.317 38.274 19.137 1.00 0.38 H new HETATM 0 HB2 SEP A 21 -28.155 37.263 17.714 1.00 0.38 H new HETATM 0 HA SEP A 21 -29.291 36.232 20.385 1.00 0.40 H new ATOM 325 N LYS A 22 -29.198 33.793 19.429 1.00 0.44 N ATOM 326 CA LYS A 22 -29.627 32.531 18.742 1.00 0.44 C ATOM 327 C LYS A 22 -31.149 32.558 18.483 1.00 0.47 C ATOM 328 O LYS A 22 -31.903 31.762 19.011 1.00 0.59 O ATOM 329 CB LYS A 22 -29.228 31.395 19.703 1.00 0.56 C ATOM 330 CG LYS A 22 -30.065 31.448 20.988 1.00 0.68 C ATOM 331 CD LYS A 22 -29.335 30.696 22.105 1.00 0.77 C ATOM 332 CE LYS A 22 -30.327 29.809 22.866 1.00 0.84 C ATOM 333 NZ LYS A 22 -30.196 28.454 22.252 1.00 0.80 N ATOM 0 H LYS A 22 -29.028 33.703 20.431 1.00 0.44 H new ATOM 0 HA LYS A 22 -29.157 32.401 17.767 1.00 0.44 H new ATOM 0 HB2 LYS A 22 -29.368 30.432 19.212 1.00 0.56 H new ATOM 0 HB3 LYS A 22 -28.169 31.476 19.950 1.00 0.56 H new ATOM 0 HG2 LYS A 22 -30.233 32.484 21.282 1.00 0.68 H new ATOM 0 HG3 LYS A 22 -31.045 31.002 20.815 1.00 0.68 H new ATOM 0 HD2 LYS A 22 -28.536 30.086 21.684 1.00 0.77 H new ATOM 0 HD3 LYS A 22 -28.868 31.405 22.789 1.00 0.77 H new ATOM 0 HE2 LYS A 22 -30.094 29.783 23.931 1.00 0.84 H new ATOM 0 HE3 LYS A 22 -31.345 30.187 22.772 1.00 0.84 H new ATOM 0 HZ1 LYS A 22 -30.770 27.773 22.789 1.00 0.80 H new ATOM 0 HZ2 LYS A 22 -30.528 28.486 21.267 1.00 0.80 H new ATOM 0 HZ3 LYS A 22 -29.199 28.159 22.272 1.00 0.80 H new ATOM 347 N THR A 23 -31.601 33.486 17.674 1.00 0.42 N ATOM 348 CA THR A 23 -33.069 33.595 17.382 1.00 0.50 C ATOM 349 C THR A 23 -33.406 33.120 15.958 1.00 0.50 C ATOM 350 O THR A 23 -34.502 32.658 15.707 1.00 0.63 O ATOM 351 CB THR A 23 -33.386 35.087 17.536 1.00 0.54 C ATOM 352 OG1 THR A 23 -33.164 35.479 18.884 1.00 0.70 O ATOM 353 CG2 THR A 23 -34.847 35.349 17.165 1.00 0.63 C ATOM 0 H THR A 23 -31.016 34.175 17.201 1.00 0.42 H new ATOM 0 HA THR A 23 -33.656 32.966 18.052 1.00 0.50 H new ATOM 0 HB THR A 23 -32.739 35.662 16.874 1.00 0.54 H new ATOM 0 HG1 THR A 23 -33.364 36.433 18.984 1.00 0.70 H new ATOM 0 HG21 THR A 23 -35.066 36.411 17.277 1.00 0.63 H new ATOM 0 HG22 THR A 23 -35.019 35.050 16.131 1.00 0.63 H new ATOM 0 HG23 THR A 23 -35.498 34.773 17.823 1.00 0.63 H new ATOM 361 N CYS A 24 -32.491 33.239 15.026 1.00 0.40 N ATOM 362 CA CYS A 24 -32.784 32.801 13.619 1.00 0.45 C ATOM 363 C CYS A 24 -33.145 31.309 13.582 1.00 0.49 C ATOM 364 O CYS A 24 -34.214 30.934 13.139 1.00 0.60 O ATOM 365 CB CYS A 24 -31.497 33.062 12.838 1.00 0.42 C ATOM 366 SG CYS A 24 -31.366 34.828 12.458 1.00 0.57 S ATOM 0 H CYS A 24 -31.556 33.619 15.175 1.00 0.40 H new ATOM 0 HA CYS A 24 -33.632 33.339 13.195 1.00 0.45 H new ATOM 0 HB2 CYS A 24 -30.634 32.740 13.421 1.00 0.42 H new ATOM 0 HB3 CYS A 24 -31.494 32.480 11.916 1.00 0.42 H new ATOM 0 HG CYS A 24 -31.384 34.997 11.169 1.00 0.57 H new ATOM 372 N LEU A 25 -32.266 30.459 14.055 1.00 0.44 N ATOM 373 CA LEU A 25 -32.562 28.993 14.062 1.00 0.48 C ATOM 374 C LEU A 25 -33.559 28.681 15.177 1.00 0.57 C ATOM 375 O LEU A 25 -34.591 28.087 14.951 1.00 0.65 O ATOM 376 CB LEU A 25 -31.226 28.311 14.367 1.00 0.43 C ATOM 377 CG LEU A 25 -30.661 27.665 13.103 1.00 0.41 C ATOM 378 CD1 LEU A 25 -29.265 27.111 13.397 1.00 0.40 C ATOM 379 CD2 LEU A 25 -31.571 26.520 12.662 1.00 0.53 C ATOM 0 H LEU A 25 -31.356 30.718 14.437 1.00 0.44 H new ATOM 0 HA LEU A 25 -32.989 28.655 13.118 1.00 0.48 H new ATOM 0 HB2 LEU A 25 -30.518 29.041 14.758 1.00 0.43 H new ATOM 0 HB3 LEU A 25 -31.364 27.555 15.140 1.00 0.43 H new ATOM 0 HG LEU A 25 -30.603 28.412 12.311 1.00 0.41 H new ATOM 0 HD11 LEU A 25 -28.860 26.649 12.497 1.00 0.40 H new ATOM 0 HD12 LEU A 25 -28.611 27.923 13.715 1.00 0.40 H new ATOM 0 HD13 LEU A 25 -29.329 26.365 14.190 1.00 0.40 H new ATOM 0 HD21 LEU A 25 -31.166 26.060 11.760 1.00 0.53 H new ATOM 0 HD22 LEU A 25 -31.628 25.774 13.455 1.00 0.53 H new ATOM 0 HD23 LEU A 25 -32.569 26.907 12.456 1.00 0.53 H new ATOM 391 N LYS A 26 -33.220 29.095 16.374 1.00 0.57 N ATOM 392 CA LYS A 26 -34.072 28.879 17.590 1.00 0.68 C ATOM 393 C LYS A 26 -34.906 27.582 17.520 1.00 0.74 C ATOM 394 O LYS A 26 -34.476 26.546 17.983 1.00 0.77 O ATOM 395 CB LYS A 26 -34.957 30.129 17.680 1.00 0.72 C ATOM 396 CG LYS A 26 -34.899 30.687 19.102 1.00 0.77 C ATOM 397 CD LYS A 26 -36.312 30.718 19.698 1.00 0.88 C ATOM 398 CE LYS A 26 -36.320 30.003 21.053 1.00 0.98 C ATOM 399 NZ LYS A 26 -36.436 28.549 20.734 1.00 1.01 N ATOM 0 H LYS A 26 -32.352 29.595 16.566 1.00 0.57 H new ATOM 0 HA LYS A 26 -33.458 28.747 18.481 1.00 0.68 H new ATOM 0 HB2 LYS A 26 -34.618 30.881 16.968 1.00 0.72 H new ATOM 0 HB3 LYS A 26 -35.985 29.881 17.416 1.00 0.72 H new ATOM 0 HG2 LYS A 26 -34.246 30.070 19.720 1.00 0.77 H new ATOM 0 HG3 LYS A 26 -34.475 31.691 19.093 1.00 0.77 H new ATOM 0 HD2 LYS A 26 -36.643 31.749 19.819 1.00 0.88 H new ATOM 0 HD3 LYS A 26 -37.014 30.236 19.018 1.00 0.88 H new ATOM 0 HE2 LYS A 26 -35.408 30.211 21.612 1.00 0.98 H new ATOM 0 HE3 LYS A 26 -37.155 30.338 21.669 1.00 0.98 H new ATOM 0 HZ1 LYS A 26 -36.684 28.023 21.596 1.00 1.01 H new ATOM 0 HZ2 LYS A 26 -37.177 28.409 20.018 1.00 1.01 H new ATOM 0 HZ3 LYS A 26 -35.528 28.201 20.366 1.00 1.01 H new ATOM 413 N GLU A 27 -36.091 27.625 16.958 1.00 0.79 N ATOM 414 CA GLU A 27 -36.937 26.390 16.879 1.00 0.87 C ATOM 415 C GLU A 27 -36.169 25.234 16.218 1.00 0.83 C ATOM 416 O GLU A 27 -36.377 24.082 16.545 1.00 0.88 O ATOM 417 CB GLU A 27 -38.149 26.796 16.033 1.00 0.94 C ATOM 418 CG GLU A 27 -39.290 27.263 16.954 1.00 1.04 C ATOM 419 CD GLU A 27 -38.771 28.315 17.941 1.00 1.01 C ATOM 420 OE1 GLU A 27 -38.696 29.470 17.560 1.00 1.08 O ATOM 421 OE2 GLU A 27 -38.453 27.945 19.061 1.00 1.04 O ATOM 0 H GLU A 27 -36.509 28.461 16.551 1.00 0.79 H new ATOM 0 HA GLU A 27 -37.227 26.032 17.867 1.00 0.87 H new ATOM 0 HB2 GLU A 27 -37.873 27.595 15.345 1.00 0.94 H new ATOM 0 HB3 GLU A 27 -38.480 25.953 15.426 1.00 0.94 H new ATOM 0 HG2 GLU A 27 -40.101 27.681 16.358 1.00 1.04 H new ATOM 0 HG3 GLU A 27 -39.700 26.412 17.499 1.00 1.04 H new ATOM 428 N GLU A 28 -35.280 25.532 15.303 1.00 0.77 N ATOM 429 CA GLU A 28 -34.498 24.448 14.633 1.00 0.74 C ATOM 430 C GLU A 28 -33.224 24.117 15.433 1.00 0.71 C ATOM 431 O GLU A 28 -32.777 22.989 15.443 1.00 0.76 O ATOM 432 CB GLU A 28 -34.133 25.008 13.254 1.00 0.67 C ATOM 433 CG GLU A 28 -35.287 24.770 12.270 1.00 0.78 C ATOM 434 CD GLU A 28 -34.739 24.657 10.843 1.00 0.91 C ATOM 435 OE1 GLU A 28 -34.167 25.626 10.367 1.00 1.03 O ATOM 436 OE2 GLU A 28 -34.902 23.603 10.249 1.00 1.10 O ATOM 0 H GLU A 28 -35.062 26.479 14.991 1.00 0.77 H new ATOM 0 HA GLU A 28 -35.071 23.523 14.562 1.00 0.74 H new ATOM 0 HB2 GLU A 28 -33.922 26.075 13.329 1.00 0.67 H new ATOM 0 HB3 GLU A 28 -33.226 24.529 12.886 1.00 0.67 H new ATOM 0 HG2 GLU A 28 -35.822 23.859 12.537 1.00 0.78 H new ATOM 0 HG3 GLU A 28 -36.003 25.590 12.330 1.00 0.78 H new ATOM 443 N MET A 29 -32.629 25.086 16.097 1.00 0.67 N ATOM 444 CA MET A 29 -31.381 24.800 16.878 1.00 0.68 C ATOM 445 C MET A 29 -31.422 25.461 18.270 1.00 0.70 C ATOM 446 O MET A 29 -30.530 26.204 18.633 1.00 0.73 O ATOM 447 CB MET A 29 -30.249 25.389 16.030 1.00 0.65 C ATOM 448 CG MET A 29 -28.961 24.596 16.271 1.00 0.71 C ATOM 449 SD MET A 29 -27.530 25.676 16.019 1.00 1.00 S ATOM 450 CE MET A 29 -26.272 24.540 16.651 1.00 1.27 C ATOM 0 H MET A 29 -32.951 26.053 16.131 1.00 0.67 H new ATOM 0 HA MET A 29 -31.254 23.733 17.060 1.00 0.68 H new ATOM 0 HB2 MET A 29 -30.517 25.355 14.974 1.00 0.65 H new ATOM 0 HB3 MET A 29 -30.096 26.437 16.287 1.00 0.65 H new ATOM 0 HG2 MET A 29 -28.953 24.195 17.284 1.00 0.71 H new ATOM 0 HG3 MET A 29 -28.912 23.746 15.591 1.00 0.71 H new ATOM 0 HE1 MET A 29 -25.670 25.047 17.405 1.00 1.27 H new ATOM 0 HE2 MET A 29 -26.757 23.672 17.097 1.00 1.27 H new ATOM 0 HE3 MET A 29 -25.630 24.216 15.832 1.00 1.27 H new ATOM 460 N ALA A 30 -32.445 25.174 19.048 1.00 0.87 N ATOM 461 CA ALA A 30 -32.572 25.755 20.433 1.00 0.95 C ATOM 462 C ALA A 30 -32.795 27.280 20.385 1.00 0.81 C ATOM 463 O ALA A 30 -31.837 28.010 20.179 1.00 0.74 O ATOM 464 CB ALA A 30 -31.262 25.404 21.151 1.00 1.05 C ATOM 465 OXT ALA A 30 -33.928 27.693 20.570 1.00 0.90 O ATOM 0 H ALA A 30 -33.209 24.553 18.779 1.00 0.87 H new ATOM 0 HA ALA A 30 -33.436 25.347 20.958 1.00 0.95 H new ATOM 0 HB1 ALA A 30 -31.287 25.798 22.167 1.00 1.05 H new ATOM 0 HB2 ALA A 30 -31.144 24.321 21.185 1.00 1.05 H new ATOM 0 HB3 ALA A 30 -30.423 25.844 20.612 1.00 1.05 H new TER 471 ALA A 30