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 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 23 THR OG1 : rot 30:sc= 1.05 USER MOD Set 1.2: A 26 LYS NZ :NH3+ -150:sc= 1.05 (180deg=0) USER MOD Single : A 1 MET CE :methyl -158:sc= -0.0824 (180deg=-0.607) USER MOD Single : A 1 MET N :NH3+ 158:sc= 0.0132 (180deg=0) USER MOD Single : A 3 SER OG : rot 180:sc= 0 USER MOD Single : A 4 SER OG : rot 77:sc= 0.545 USER MOD Single : A 6 CYS SG : rot 180:sc= 0 USER MOD Single : A 8 SER OG : rot -130:sc= 1.06 USER MOD Single : A 9 SER OG : rot 180:sc= 0 USER MOD Single : A 10 TYR OH : rot 50:sc= -0.254 USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 17 ASN : amide:sc= -0.86 K(o=-0.86,f=-8.5!) USER MOD Single : A 18 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 22 LYS NZ :NH3+ 146:sc= 1.18 (180deg=1.05) USER MOD Single : A 24 CYS SG : rot 180:sc= 0.00136 USER MOD Single : A 29 MET CE :methyl 154:sc= -0.231 (180deg=-1.35!) USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 1 -12.195 17.472 -4.759 1.00 3.68 N ATOM 2 CA MET A 1 -12.681 18.758 -4.167 1.00 3.28 C ATOM 3 C MET A 1 -11.773 19.919 -4.596 1.00 2.89 C ATOM 4 O MET A 1 -10.662 19.714 -5.047 1.00 3.03 O ATOM 5 CB MET A 1 -12.612 18.555 -2.648 1.00 3.38 C ATOM 6 CG MET A 1 -14.029 18.490 -2.072 1.00 3.49 C ATOM 7 SD MET A 1 -14.853 20.086 -2.301 1.00 3.29 S ATOM 8 CE MET A 1 -13.971 20.993 -1.006 1.00 3.24 C ATOM 0 H1 MET A 1 -12.554 16.674 -4.197 1.00 3.68 H new ATOM 0 H2 MET A 1 -12.538 17.389 -5.737 1.00 3.68 H new ATOM 0 H3 MET A 1 -11.155 17.459 -4.754 1.00 3.68 H new ATOM 0 HA MET A 1 -13.690 19.005 -4.498 1.00 3.28 H new ATOM 0 HB2 MET A 1 -12.073 17.636 -2.418 1.00 3.38 H new ATOM 0 HB3 MET A 1 -12.059 19.373 -2.187 1.00 3.38 H new ATOM 0 HG2 MET A 1 -14.597 17.702 -2.566 1.00 3.49 H new ATOM 0 HG3 MET A 1 -13.990 18.238 -1.012 1.00 3.49 H new ATOM 0 HE1 MET A 1 -14.561 21.857 -0.701 1.00 3.24 H new ATOM 0 HE2 MET A 1 -13.813 20.340 -0.148 1.00 3.24 H new ATOM 0 HE3 MET A 1 -13.007 21.328 -1.389 1.00 3.24 H new ATOM 20 N ILE A 2 -12.239 21.134 -4.455 1.00 2.46 N ATOM 21 CA ILE A 2 -11.409 22.316 -4.849 1.00 2.09 C ATOM 22 C ILE A 2 -11.105 23.177 -3.614 1.00 1.72 C ATOM 23 O ILE A 2 -11.914 23.284 -2.711 1.00 1.50 O ATOM 24 CB ILE A 2 -12.275 23.091 -5.854 1.00 1.92 C ATOM 25 CG1 ILE A 2 -12.414 22.280 -7.152 1.00 2.30 C ATOM 26 CG2 ILE A 2 -11.629 24.449 -6.166 1.00 1.48 C ATOM 27 CD1 ILE A 2 -11.033 22.038 -7.773 1.00 2.30 C ATOM 0 H ILE A 2 -13.161 21.360 -4.083 1.00 2.46 H new ATOM 0 HA ILE A 2 -10.450 22.029 -5.280 1.00 2.09 H new ATOM 0 HB ILE A 2 -13.261 23.254 -5.420 1.00 1.92 H new ATOM 0 HG12 ILE A 2 -12.900 21.327 -6.944 1.00 2.30 H new ATOM 0 HG13 ILE A 2 -13.050 22.815 -7.858 1.00 2.30 H new ATOM 0 HG21 ILE A 2 -12.249 24.992 -6.879 1.00 1.48 H new ATOM 0 HG22 ILE A 2 -11.540 25.029 -5.248 1.00 1.48 H new ATOM 0 HG23 ILE A 2 -10.639 24.291 -6.593 1.00 1.48 H new ATOM 0 HD11 ILE A 2 -11.143 21.463 -8.692 1.00 2.30 H new ATOM 0 HD12 ILE A 2 -10.563 22.995 -7.998 1.00 2.30 H new ATOM 0 HD13 ILE A 2 -10.410 21.484 -7.071 1.00 2.30 H new ATOM 39 N SER A 3 -9.946 23.791 -3.575 1.00 1.75 N ATOM 40 CA SER A 3 -9.581 24.651 -2.402 1.00 1.57 C ATOM 41 C SER A 3 -10.578 25.808 -2.258 1.00 1.11 C ATOM 42 O SER A 3 -10.463 26.826 -2.915 1.00 1.02 O ATOM 43 CB SER A 3 -8.180 25.184 -2.711 1.00 1.81 C ATOM 44 OG SER A 3 -7.241 24.120 -2.617 1.00 2.27 O ATOM 0 H SER A 3 -9.236 23.734 -4.305 1.00 1.75 H new ATOM 0 HA SER A 3 -9.604 24.094 -1.465 1.00 1.57 H new ATOM 0 HB2 SER A 3 -8.156 25.618 -3.710 1.00 1.81 H new ATOM 0 HB3 SER A 3 -7.918 25.978 -2.012 1.00 1.81 H new ATOM 0 HG SER A 3 -6.343 24.458 -2.816 1.00 2.27 H new ATOM 50 N SER A 4 -11.560 25.650 -1.405 1.00 0.89 N ATOM 51 CA SER A 4 -12.580 26.726 -1.213 1.00 0.54 C ATOM 52 C SER A 4 -12.824 26.956 0.285 1.00 0.54 C ATOM 53 O SER A 4 -11.961 26.716 1.109 1.00 0.86 O ATOM 54 CB SER A 4 -13.850 26.197 -1.893 1.00 0.68 C ATOM 55 OG SER A 4 -13.531 25.698 -3.189 1.00 1.03 O ATOM 0 H SER A 4 -11.699 24.818 -0.831 1.00 0.89 H new ATOM 0 HA SER A 4 -12.263 27.680 -1.635 1.00 0.54 H new ATOM 0 HB2 SER A 4 -14.295 25.407 -1.288 1.00 0.68 H new ATOM 0 HB3 SER A 4 -14.590 26.993 -1.972 1.00 0.68 H new ATOM 0 HG SER A 4 -13.098 24.823 -3.105 1.00 1.03 H new ATOM 61 N VAL A 5 -13.997 27.413 0.641 1.00 0.50 N ATOM 62 CA VAL A 5 -14.312 27.655 2.079 1.00 0.74 C ATOM 63 C VAL A 5 -15.188 26.520 2.629 1.00 0.66 C ATOM 64 O VAL A 5 -15.713 25.708 1.889 1.00 0.50 O ATOM 65 CB VAL A 5 -15.066 28.993 2.099 1.00 1.02 C ATOM 66 CG1 VAL A 5 -16.467 28.823 1.496 1.00 1.11 C ATOM 67 CG2 VAL A 5 -15.197 29.490 3.542 1.00 1.37 C ATOM 0 H VAL A 5 -14.754 27.630 -0.007 1.00 0.50 H new ATOM 0 HA VAL A 5 -13.418 27.687 2.702 1.00 0.74 H new ATOM 0 HB VAL A 5 -14.506 29.718 1.508 1.00 1.02 H new ATOM 0 HG11 VAL A 5 -16.990 29.779 1.516 1.00 1.11 H new ATOM 0 HG12 VAL A 5 -16.380 28.479 0.465 1.00 1.11 H new ATOM 0 HG13 VAL A 5 -17.027 28.090 2.077 1.00 1.11 H new ATOM 0 HG21 VAL A 5 -15.732 30.439 3.553 1.00 1.37 H new ATOM 0 HG22 VAL A 5 -15.747 28.756 4.131 1.00 1.37 H new ATOM 0 HG23 VAL A 5 -14.204 29.628 3.971 1.00 1.37 H new ATOM 77 N CYS A 6 -15.346 26.468 3.921 1.00 0.85 N ATOM 78 CA CYS A 6 -16.185 25.400 4.543 1.00 0.85 C ATOM 79 C CYS A 6 -17.558 25.960 4.930 1.00 0.84 C ATOM 80 O CYS A 6 -17.841 27.129 4.742 1.00 0.84 O ATOM 81 CB CYS A 6 -15.422 24.968 5.795 1.00 0.90 C ATOM 82 SG CYS A 6 -13.945 24.036 5.319 1.00 1.00 S ATOM 0 H CYS A 6 -14.927 27.124 4.581 1.00 0.85 H new ATOM 0 HA CYS A 6 -16.357 24.568 3.860 1.00 0.85 H new ATOM 0 HB2 CYS A 6 -15.139 25.843 6.380 1.00 0.90 H new ATOM 0 HB3 CYS A 6 -16.062 24.355 6.429 1.00 0.90 H new ATOM 0 HG CYS A 6 -13.298 23.673 6.387 1.00 1.00 H new ATOM 88 N VAL A 7 -18.408 25.131 5.476 1.00 0.88 N ATOM 89 CA VAL A 7 -19.765 25.605 5.887 1.00 0.90 C ATOM 90 C VAL A 7 -20.112 25.081 7.285 1.00 0.94 C ATOM 91 O VAL A 7 -19.521 24.132 7.769 1.00 0.99 O ATOM 92 CB VAL A 7 -20.743 25.037 4.847 1.00 0.94 C ATOM 93 CG1 VAL A 7 -22.086 25.766 4.953 1.00 0.97 C ATOM 94 CG2 VAL A 7 -20.186 25.231 3.430 1.00 0.94 C ATOM 0 H VAL A 7 -18.222 24.144 5.656 1.00 0.88 H new ATOM 0 HA VAL A 7 -19.812 26.693 5.929 1.00 0.90 H new ATOM 0 HB VAL A 7 -20.877 23.973 5.041 1.00 0.94 H new ATOM 0 HG11 VAL A 7 -22.779 25.362 4.215 1.00 0.97 H new ATOM 0 HG12 VAL A 7 -22.498 25.626 5.952 1.00 0.97 H new ATOM 0 HG13 VAL A 7 -21.938 26.830 4.768 1.00 0.97 H new ATOM 0 HG21 VAL A 7 -20.889 24.824 2.704 1.00 0.94 H new ATOM 0 HG22 VAL A 7 -20.041 26.294 3.238 1.00 0.94 H new ATOM 0 HG23 VAL A 7 -19.231 24.713 3.340 1.00 0.94 H new ATOM 104 N SER A 8 -21.075 25.687 7.928 1.00 0.97 N ATOM 105 CA SER A 8 -21.484 25.229 9.292 1.00 1.05 C ATOM 106 C SER A 8 -22.661 24.244 9.190 1.00 1.12 C ATOM 107 O SER A 8 -23.531 24.220 10.040 1.00 1.18 O ATOM 108 CB SER A 8 -21.911 26.503 10.024 1.00 1.00 C ATOM 109 OG SER A 8 -20.778 27.098 10.649 1.00 1.05 O ATOM 0 H SER A 8 -21.599 26.484 7.567 1.00 0.97 H new ATOM 0 HA SER A 8 -20.680 24.709 9.813 1.00 1.05 H new ATOM 0 HB2 SER A 8 -22.361 27.204 9.322 1.00 1.00 H new ATOM 0 HB3 SER A 8 -22.669 26.268 10.771 1.00 1.00 H new ATOM 0 HG SER A 8 -20.987 27.295 11.586 1.00 1.05 H new ATOM 115 N SER A 9 -22.692 23.437 8.150 1.00 1.13 N ATOM 116 CA SER A 9 -23.810 22.450 7.971 1.00 1.21 C ATOM 117 C SER A 9 -25.160 23.175 7.904 1.00 1.12 C ATOM 118 O SER A 9 -26.137 22.756 8.496 1.00 1.16 O ATOM 119 CB SER A 9 -23.743 21.539 9.195 1.00 1.32 C ATOM 120 OG SER A 9 -24.401 20.312 8.905 1.00 1.45 O ATOM 0 H SER A 9 -21.986 23.421 7.414 1.00 1.13 H new ATOM 0 HA SER A 9 -23.713 21.886 7.043 1.00 1.21 H new ATOM 0 HB2 SER A 9 -22.704 21.352 9.467 1.00 1.32 H new ATOM 0 HB3 SER A 9 -24.214 22.024 10.050 1.00 1.32 H new ATOM 0 HG SER A 9 -24.358 19.725 9.688 1.00 1.45 H new ATOM 126 N TYR A 10 -25.208 24.265 7.188 1.00 1.03 N ATOM 127 CA TYR A 10 -26.477 25.046 7.067 1.00 0.94 C ATOM 128 C TYR A 10 -26.520 25.828 5.742 1.00 0.97 C ATOM 129 O TYR A 10 -25.750 25.572 4.835 1.00 1.06 O ATOM 130 CB TYR A 10 -26.477 25.989 8.286 1.00 0.86 C ATOM 131 CG TYR A 10 -25.385 27.050 8.211 1.00 0.87 C ATOM 132 CD1 TYR A 10 -24.450 27.077 7.163 1.00 0.92 C ATOM 133 CD2 TYR A 10 -25.317 28.018 9.218 1.00 0.85 C ATOM 134 CE1 TYR A 10 -23.463 28.062 7.126 1.00 0.94 C ATOM 135 CE2 TYR A 10 -24.326 29.004 9.181 1.00 0.87 C ATOM 136 CZ TYR A 10 -23.399 29.027 8.134 1.00 0.91 C ATOM 137 OH TYR A 10 -22.416 29.999 8.098 1.00 0.94 O ATOM 0 H TYR A 10 -24.416 24.653 6.676 1.00 1.03 H new ATOM 0 HA TYR A 10 -27.358 24.405 7.055 1.00 0.94 H new ATOM 0 HB2 TYR A 10 -27.448 26.478 8.361 1.00 0.86 H new ATOM 0 HB3 TYR A 10 -26.345 25.401 9.194 1.00 0.86 H new ATOM 0 HD1 TYR A 10 -24.496 26.332 6.383 1.00 0.92 H new ATOM 0 HD2 TYR A 10 -26.032 28.004 10.027 1.00 0.85 H new ATOM 0 HE1 TYR A 10 -22.748 28.079 6.317 1.00 0.94 H new ATOM 0 HE2 TYR A 10 -24.276 29.749 9.962 1.00 0.87 H new ATOM 0 HH TYR A 10 -22.400 30.415 7.211 1.00 0.94 H new ATOM 147 N ARG A 11 -27.407 26.781 5.630 1.00 0.93 N ATOM 148 CA ARG A 11 -27.493 27.590 4.374 1.00 0.99 C ATOM 149 C ARG A 11 -26.578 28.814 4.479 1.00 0.95 C ATOM 150 O ARG A 11 -25.969 29.233 3.512 1.00 1.02 O ATOM 151 CB ARG A 11 -28.952 28.032 4.278 1.00 0.95 C ATOM 152 CG ARG A 11 -29.848 26.814 4.043 1.00 1.04 C ATOM 153 CD ARG A 11 -30.749 27.071 2.834 1.00 1.22 C ATOM 154 NE ARG A 11 -31.808 28.004 3.328 1.00 1.23 N ATOM 155 CZ ARG A 11 -32.788 27.557 4.059 1.00 1.17 C ATOM 156 NH1 ARG A 11 -33.859 27.081 3.490 1.00 1.22 N ATOM 157 NH2 ARG A 11 -32.701 27.587 5.358 1.00 1.12 N ATOM 0 H ARG A 11 -28.078 27.036 6.355 1.00 0.93 H new ATOM 0 HA ARG A 11 -27.181 27.022 3.498 1.00 0.99 H new ATOM 0 HB2 ARG A 11 -29.248 28.541 5.195 1.00 0.95 H new ATOM 0 HB3 ARG A 11 -29.072 28.746 3.463 1.00 0.95 H new ATOM 0 HG2 ARG A 11 -29.237 25.927 3.873 1.00 1.04 H new ATOM 0 HG3 ARG A 11 -30.455 26.619 4.927 1.00 1.04 H new ATOM 0 HD2 ARG A 11 -30.187 27.513 2.011 1.00 1.22 H new ATOM 0 HD3 ARG A 11 -31.183 26.143 2.462 1.00 1.22 H new ATOM 0 HE ARG A 11 -31.762 28.995 3.091 1.00 1.23 H new ATOM 0 HH11 ARG A 11 -33.929 27.059 2.473 1.00 1.22 H new ATOM 0 HH12 ARG A 11 -34.627 26.730 4.062 1.00 1.22 H new ATOM 0 HH21 ARG A 11 -31.864 27.961 5.805 1.00 1.12 H new ATOM 0 HH22 ARG A 11 -33.470 27.236 5.929 1.00 1.12 H new ATOM 171 N GLY A 12 -26.486 29.393 5.650 1.00 0.85 N ATOM 172 CA GLY A 12 -25.625 30.592 5.841 1.00 0.82 C ATOM 173 C GLY A 12 -25.873 31.167 7.234 1.00 0.72 C ATOM 174 O GLY A 12 -26.972 31.106 7.755 1.00 0.65 O ATOM 0 H GLY A 12 -26.977 29.080 6.488 1.00 0.85 H new ATOM 0 HA2 GLY A 12 -24.575 30.323 5.726 1.00 0.82 H new ATOM 0 HA3 GLY A 12 -25.847 31.340 5.080 1.00 0.82 H new ATOM 178 N ARG A 13 -24.861 31.734 7.839 1.00 0.72 N ATOM 179 CA ARG A 13 -25.030 32.330 9.204 1.00 0.66 C ATOM 180 C ARG A 13 -26.122 33.413 9.193 1.00 0.56 C ATOM 181 O ARG A 13 -26.601 33.825 10.232 1.00 0.49 O ATOM 182 CB ARG A 13 -23.668 32.918 9.567 1.00 0.72 C ATOM 183 CG ARG A 13 -22.968 31.958 10.528 1.00 0.77 C ATOM 184 CD ARG A 13 -21.707 32.610 11.090 1.00 0.81 C ATOM 185 NE ARG A 13 -20.576 31.834 10.499 1.00 0.82 N ATOM 186 CZ ARG A 13 -20.361 30.600 10.864 1.00 0.89 C ATOM 187 NH1 ARG A 13 -19.753 30.348 11.987 1.00 1.04 N ATOM 188 NH2 ARG A 13 -20.760 29.620 10.106 1.00 0.86 N ATOM 0 H ARG A 13 -23.922 31.811 7.448 1.00 0.72 H new ATOM 0 HA ARG A 13 -25.347 31.586 9.935 1.00 0.66 H new ATOM 0 HB2 ARG A 13 -23.066 33.062 8.670 1.00 0.72 H new ATOM 0 HB3 ARG A 13 -23.789 33.897 10.030 1.00 0.72 H new ATOM 0 HG2 ARG A 13 -23.642 31.689 11.341 1.00 0.77 H new ATOM 0 HG3 ARG A 13 -22.710 31.035 10.009 1.00 0.77 H new ATOM 0 HD2 ARG A 13 -21.650 33.663 10.814 1.00 0.81 H new ATOM 0 HD3 ARG A 13 -21.691 32.565 12.179 1.00 0.81 H new ATOM 0 HE ARG A 13 -19.968 32.271 9.806 1.00 0.82 H new ATOM 0 HH11 ARG A 13 -19.444 31.116 12.583 1.00 1.04 H new ATOM 0 HH12 ARG A 13 -19.586 29.383 12.271 1.00 1.04 H new ATOM 0 HH21 ARG A 13 -21.240 29.817 9.228 1.00 0.86 H new ATOM 0 HH22 ARG A 13 -20.593 28.655 10.390 1.00 0.86 H new ATOM 202 N LYS A 14 -26.542 33.847 8.024 1.00 0.58 N ATOM 203 CA LYS A 14 -27.632 34.864 7.936 1.00 0.52 C ATOM 204 C LYS A 14 -28.867 34.308 8.646 1.00 0.45 C ATOM 205 O LYS A 14 -29.563 35.001 9.361 1.00 0.40 O ATOM 206 CB LYS A 14 -27.922 35.025 6.435 1.00 0.60 C ATOM 207 CG LYS A 14 -26.624 35.255 5.651 1.00 0.70 C ATOM 208 CD LYS A 14 -26.616 34.358 4.408 1.00 0.80 C ATOM 209 CE LYS A 14 -25.798 35.023 3.297 1.00 1.01 C ATOM 210 NZ LYS A 14 -25.834 34.058 2.158 1.00 1.31 N ATOM 0 H LYS A 14 -26.172 33.536 7.126 1.00 0.58 H new ATOM 0 HA LYS A 14 -27.362 35.815 8.395 1.00 0.52 H new ATOM 0 HB2 LYS A 14 -28.426 34.134 6.060 1.00 0.60 H new ATOM 0 HB3 LYS A 14 -28.600 35.864 6.279 1.00 0.60 H new ATOM 0 HG2 LYS A 14 -26.543 36.302 5.358 1.00 0.70 H new ATOM 0 HG3 LYS A 14 -25.762 35.032 6.280 1.00 0.70 H new ATOM 0 HD2 LYS A 14 -26.191 33.385 4.653 1.00 0.80 H new ATOM 0 HD3 LYS A 14 -27.636 34.184 4.067 1.00 0.80 H new ATOM 0 HE2 LYS A 14 -26.226 35.984 3.013 1.00 1.01 H new ATOM 0 HE3 LYS A 14 -24.775 35.213 3.621 1.00 1.01 H new ATOM 0 HZ1 LYS A 14 -25.294 34.445 1.358 1.00 1.31 H new ATOM 0 HZ2 LYS A 14 -25.413 33.154 2.455 1.00 1.31 H new ATOM 0 HZ3 LYS A 14 -26.820 33.902 1.867 1.00 1.31 H new HETATM 224 N SEP A 15 -29.114 33.042 8.449 1.00 0.47 N HETATM 225 CA SEP A 15 -30.281 32.368 9.101 1.00 0.44 C HETATM 226 CB SEP A 15 -30.912 31.511 8.002 1.00 0.54 C HETATM 227 OG SEP A 15 -31.259 32.345 6.888 1.00 0.60 O HETATM 228 C SEP A 15 -29.802 31.480 10.261 1.00 0.39 C HETATM 229 O SEP A 15 -30.548 31.190 11.172 1.00 0.36 O HETATM 230 P SEP A 15 -30.599 32.096 5.440 1.00 0.77 P HETATM 231 O1P SEP A 15 -30.997 33.210 4.552 1.00 0.88 O HETATM 232 O2P SEP A 15 -29.165 31.783 5.631 1.00 0.87 O HETATM 233 O3P SEP A 15 -31.343 30.762 4.937 1.00 0.83 O HETATM 0 HB3 SEP A 15 -30.215 30.734 7.686 1.00 0.54 H new HETATM 0 HB2 SEP A 15 -31.800 31.007 8.383 1.00 0.54 H new HETATM 0 HA SEP A 15 -30.989 33.085 9.517 1.00 0.44 H new HETATM 0 H SEP A 15 -28.908 32.866 7.466 1.00 0.47 H new ATOM 239 N GLY A 16 -28.564 31.046 10.228 1.00 0.49 N ATOM 240 CA GLY A 16 -28.028 30.178 11.322 1.00 0.48 C ATOM 241 C GLY A 16 -27.909 30.986 12.621 1.00 0.40 C ATOM 242 O GLY A 16 -27.816 32.199 12.605 1.00 0.51 O ATOM 0 H GLY A 16 -27.899 31.258 9.485 1.00 0.49 H new ATOM 0 HA2 GLY A 16 -28.686 29.323 11.475 1.00 0.48 H new ATOM 0 HA3 GLY A 16 -27.052 29.783 11.039 1.00 0.48 H new ATOM 246 N ASN A 17 -27.911 30.318 13.746 1.00 0.29 N ATOM 247 CA ASN A 17 -27.797 31.040 15.052 1.00 0.30 C ATOM 248 C ASN A 17 -26.325 31.335 15.372 1.00 0.43 C ATOM 249 O ASN A 17 -25.515 30.435 15.498 1.00 0.50 O ATOM 250 CB ASN A 17 -28.398 30.087 16.094 1.00 0.31 C ATOM 251 CG ASN A 17 -29.881 30.409 16.312 1.00 0.28 C ATOM 252 OD1 ASN A 17 -30.378 31.409 15.835 1.00 0.30 O ATOM 253 ND2 ASN A 17 -30.616 29.600 17.020 1.00 0.37 N ATOM 0 H ASN A 17 -27.987 29.303 13.818 1.00 0.29 H new ATOM 0 HA ASN A 17 -28.314 31.999 15.036 1.00 0.30 H new ATOM 0 HB2 ASN A 17 -28.287 29.055 15.760 1.00 0.31 H new ATOM 0 HB3 ASN A 17 -27.856 30.177 17.036 1.00 0.31 H new ATOM 0 HD21 ASN A 17 -31.603 29.808 17.171 1.00 0.37 H new ATOM 0 HD22 ASN A 17 -30.205 28.758 17.423 1.00 0.37 H new ATOM 260 N LYS A 18 -25.979 32.590 15.509 1.00 0.49 N ATOM 261 CA LYS A 18 -24.561 32.956 15.831 1.00 0.65 C ATOM 262 C LYS A 18 -24.266 32.671 17.313 1.00 0.72 C ATOM 263 O LYS A 18 -25.152 32.278 18.051 1.00 0.68 O ATOM 264 CB LYS A 18 -24.470 34.463 15.544 1.00 0.70 C ATOM 265 CG LYS A 18 -24.159 34.695 14.060 1.00 0.75 C ATOM 266 CD LYS A 18 -22.796 35.382 13.921 1.00 0.91 C ATOM 267 CE LYS A 18 -22.903 36.841 14.377 1.00 0.98 C ATOM 268 NZ LYS A 18 -22.742 37.651 13.134 1.00 1.13 N ATOM 0 H LYS A 18 -26.617 33.380 15.412 1.00 0.49 H new ATOM 0 HA LYS A 18 -23.840 32.384 15.247 1.00 0.65 H new ATOM 0 HB2 LYS A 18 -25.409 34.949 15.808 1.00 0.70 H new ATOM 0 HB3 LYS A 18 -23.693 34.913 16.162 1.00 0.70 H new ATOM 0 HG2 LYS A 18 -24.155 33.745 13.526 1.00 0.75 H new ATOM 0 HG3 LYS A 18 -24.936 35.311 13.607 1.00 0.75 H new ATOM 0 HD2 LYS A 18 -22.051 34.858 14.520 1.00 0.91 H new ATOM 0 HD3 LYS A 18 -22.460 35.339 12.885 1.00 0.91 H new ATOM 0 HE2 LYS A 18 -23.864 37.036 14.852 1.00 0.98 H new ATOM 0 HE3 LYS A 18 -22.131 37.083 15.108 1.00 0.98 H new ATOM 0 HZ1 LYS A 18 -22.804 38.662 13.368 1.00 1.13 H new ATOM 0 HZ2 LYS A 18 -21.815 37.451 12.707 1.00 1.13 H new ATOM 0 HZ3 LYS A 18 -23.494 37.405 12.459 1.00 1.13 H new ATOM 282 N PRO A 19 -23.029 32.887 17.710 1.00 0.86 N ATOM 283 CA PRO A 19 -22.699 32.638 19.142 1.00 0.96 C ATOM 284 C PRO A 19 -23.558 33.509 20.096 1.00 0.96 C ATOM 285 O PRO A 19 -23.784 33.117 21.226 1.00 1.03 O ATOM 286 CB PRO A 19 -21.193 32.907 19.236 1.00 1.11 C ATOM 287 CG PRO A 19 -20.874 33.778 18.073 1.00 1.10 C ATOM 288 CD PRO A 19 -21.851 33.411 16.991 1.00 0.96 C ATOM 0 HA PRO A 19 -22.932 31.622 19.462 1.00 0.96 H new ATOM 0 HB2 PRO A 19 -20.939 33.398 20.176 1.00 1.11 H new ATOM 0 HB3 PRO A 19 -20.625 31.978 19.198 1.00 1.11 H new ATOM 0 HG2 PRO A 19 -20.966 34.831 18.339 1.00 1.10 H new ATOM 0 HG3 PRO A 19 -19.848 33.622 17.740 1.00 1.10 H new ATOM 0 HD2 PRO A 19 -22.112 34.277 16.383 1.00 0.96 H new ATOM 0 HD3 PRO A 19 -21.433 32.663 16.318 1.00 0.96 H new ATOM 296 N PRO A 20 -24.065 34.622 19.599 1.00 0.89 N ATOM 297 CA PRO A 20 -24.964 35.452 20.457 1.00 0.91 C ATOM 298 C PRO A 20 -26.330 35.591 19.770 1.00 0.77 C ATOM 299 O PRO A 20 -26.512 35.142 18.653 1.00 0.66 O ATOM 300 CB PRO A 20 -24.270 36.807 20.544 1.00 1.00 C ATOM 301 CG PRO A 20 -23.446 36.874 19.315 1.00 0.98 C ATOM 302 CD PRO A 20 -23.001 35.470 19.038 1.00 0.98 C ATOM 0 HA PRO A 20 -25.135 35.019 21.443 1.00 0.91 H new ATOM 0 HB2 PRO A 20 -24.992 37.622 20.584 1.00 1.00 H new ATOM 0 HB3 PRO A 20 -23.655 36.882 21.440 1.00 1.00 H new ATOM 0 HG2 PRO A 20 -24.023 37.272 18.480 1.00 0.98 H new ATOM 0 HG3 PRO A 20 -22.590 37.534 19.455 1.00 0.98 H new ATOM 0 HD2 PRO A 20 -22.880 35.297 17.969 1.00 0.98 H new ATOM 0 HD3 PRO A 20 -22.039 35.260 19.506 1.00 0.98 H new HETATM 310 N SEP A 21 -27.282 36.216 20.429 1.00 0.78 N HETATM 311 CA SEP A 21 -28.652 36.409 19.834 1.00 0.68 C HETATM 312 CB SEP A 21 -28.538 37.664 18.953 1.00 0.65 C HETATM 313 OG SEP A 21 -27.377 37.565 18.115 1.00 0.62 O HETATM 314 C SEP A 21 -29.084 35.190 18.998 1.00 0.57 C HETATM 315 O SEP A 21 -29.425 35.312 17.836 1.00 0.47 O HETATM 316 P SEP A 21 -27.477 37.829 16.530 1.00 0.62 P HETATM 317 O1P SEP A 21 -26.197 37.416 15.910 1.00 0.92 O HETATM 318 O2P SEP A 21 -28.751 37.258 16.041 1.00 0.55 O HETATM 319 O3P SEP A 21 -27.582 39.432 16.448 1.00 0.97 O HETATM 0 HB3 SEP A 21 -29.433 37.772 18.340 1.00 0.65 H new HETATM 0 HB2 SEP A 21 -28.472 38.554 19.579 1.00 0.65 H new HETATM 0 HA SEP A 21 -29.409 36.520 20.610 1.00 0.68 H new ATOM 325 N LYS A 22 -29.068 34.017 19.584 1.00 0.60 N ATOM 326 CA LYS A 22 -29.473 32.787 18.830 1.00 0.51 C ATOM 327 C LYS A 22 -30.981 32.811 18.538 1.00 0.50 C ATOM 328 O LYS A 22 -31.767 32.178 19.217 1.00 0.58 O ATOM 329 CB LYS A 22 -29.115 31.613 19.751 1.00 0.60 C ATOM 330 CG LYS A 22 -27.646 31.229 19.549 1.00 0.64 C ATOM 331 CD LYS A 22 -26.861 31.494 20.838 1.00 0.83 C ATOM 332 CE LYS A 22 -25.670 30.536 20.918 1.00 0.90 C ATOM 333 NZ LYS A 22 -24.893 30.980 22.111 1.00 1.01 N ATOM 0 H LYS A 22 -28.792 33.857 20.553 1.00 0.60 H new ATOM 0 HA LYS A 22 -28.969 32.712 17.867 1.00 0.51 H new ATOM 0 HB2 LYS A 22 -29.290 31.888 20.791 1.00 0.60 H new ATOM 0 HB3 LYS A 22 -29.757 30.759 19.535 1.00 0.60 H new ATOM 0 HG2 LYS A 22 -27.570 30.177 19.275 1.00 0.64 H new ATOM 0 HG3 LYS A 22 -27.219 31.804 18.727 1.00 0.64 H new ATOM 0 HD2 LYS A 22 -26.512 32.527 20.858 1.00 0.83 H new ATOM 0 HD3 LYS A 22 -27.508 31.359 21.705 1.00 0.83 H new ATOM 0 HE2 LYS A 22 -26.001 29.503 21.026 1.00 0.90 H new ATOM 0 HE3 LYS A 22 -25.064 30.584 20.013 1.00 0.90 H new ATOM 0 HZ1 LYS A 22 -24.465 30.153 22.574 1.00 1.01 H new ATOM 0 HZ2 LYS A 22 -24.144 31.637 21.813 1.00 1.01 H new ATOM 0 HZ3 LYS A 22 -25.528 31.461 22.780 1.00 1.01 H new ATOM 347 N THR A 23 -31.381 33.554 17.537 1.00 0.43 N ATOM 348 CA THR A 23 -32.838 33.641 17.194 1.00 0.48 C ATOM 349 C THR A 23 -33.089 33.381 15.693 1.00 0.40 C ATOM 350 O THR A 23 -34.198 33.079 15.299 1.00 0.48 O ATOM 351 CB THR A 23 -33.240 35.070 17.587 1.00 0.57 C ATOM 352 OG1 THR A 23 -33.618 35.078 18.958 1.00 0.68 O ATOM 353 CG2 THR A 23 -34.422 35.552 16.740 1.00 0.60 C ATOM 0 H THR A 23 -30.763 34.105 16.941 1.00 0.43 H new ATOM 0 HA THR A 23 -33.425 32.886 17.717 1.00 0.48 H new ATOM 0 HB THR A 23 -32.394 35.736 17.418 1.00 0.57 H new ATOM 0 HG1 THR A 23 -33.120 34.384 19.439 1.00 0.68 H new ATOM 0 HG21 THR A 23 -34.691 36.566 17.034 1.00 0.60 H new ATOM 0 HG22 THR A 23 -34.143 35.542 15.686 1.00 0.60 H new ATOM 0 HG23 THR A 23 -35.275 34.891 16.896 1.00 0.60 H new ATOM 361 N CYS A 24 -32.085 33.493 14.856 1.00 0.31 N ATOM 362 CA CYS A 24 -32.296 33.250 13.393 1.00 0.32 C ATOM 363 C CYS A 24 -32.686 31.786 13.134 1.00 0.36 C ATOM 364 O CYS A 24 -33.734 31.506 12.585 1.00 0.47 O ATOM 365 CB CYS A 24 -30.953 33.577 12.733 1.00 0.30 C ATOM 366 SG CYS A 24 -30.598 35.343 12.914 1.00 0.45 S ATOM 0 H CYS A 24 -31.132 33.741 15.121 1.00 0.31 H new ATOM 0 HA CYS A 24 -33.105 33.861 12.993 1.00 0.32 H new ATOM 0 HB2 CYS A 24 -30.159 32.988 13.191 1.00 0.30 H new ATOM 0 HB3 CYS A 24 -30.981 33.308 11.677 1.00 0.30 H new ATOM 0 HG CYS A 24 -29.457 35.616 12.355 1.00 0.45 H new ATOM 372 N LEU A 25 -31.848 30.854 13.522 1.00 0.32 N ATOM 373 CA LEU A 25 -32.159 29.407 13.296 1.00 0.39 C ATOM 374 C LEU A 25 -33.334 28.941 14.157 1.00 0.55 C ATOM 375 O LEU A 25 -33.984 27.965 13.837 1.00 0.72 O ATOM 376 CB LEU A 25 -30.899 28.656 13.717 1.00 0.34 C ATOM 377 CG LEU A 25 -30.395 27.817 12.549 1.00 0.35 C ATOM 378 CD1 LEU A 25 -29.112 27.092 12.957 1.00 0.40 C ATOM 379 CD2 LEU A 25 -31.460 26.787 12.166 1.00 0.52 C ATOM 0 H LEU A 25 -30.958 31.035 13.987 1.00 0.32 H new ATOM 0 HA LEU A 25 -32.437 29.229 12.257 1.00 0.39 H new ATOM 0 HB2 LEU A 25 -30.130 29.362 14.031 1.00 0.34 H new ATOM 0 HB3 LEU A 25 -31.113 28.016 14.573 1.00 0.34 H new ATOM 0 HG LEU A 25 -30.191 28.466 11.697 1.00 0.35 H new ATOM 0 HD11 LEU A 25 -28.752 26.492 12.121 1.00 0.40 H new ATOM 0 HD12 LEU A 25 -28.352 27.824 13.232 1.00 0.40 H new ATOM 0 HD13 LEU A 25 -29.316 26.443 13.808 1.00 0.40 H new ATOM 0 HD21 LEU A 25 -31.101 26.186 11.331 1.00 0.52 H new ATOM 0 HD22 LEU A 25 -31.663 26.139 13.019 1.00 0.52 H new ATOM 0 HD23 LEU A 25 -32.376 27.302 11.876 1.00 0.52 H new ATOM 391 N LYS A 26 -33.581 29.614 15.253 1.00 0.59 N ATOM 392 CA LYS A 26 -34.700 29.215 16.177 1.00 0.79 C ATOM 393 C LYS A 26 -35.920 28.711 15.395 1.00 0.89 C ATOM 394 O LYS A 26 -36.429 27.635 15.647 1.00 0.90 O ATOM 395 CB LYS A 26 -35.070 30.486 16.942 1.00 0.99 C ATOM 396 CG LYS A 26 -34.194 30.627 18.190 1.00 1.13 C ATOM 397 CD LYS A 26 -34.916 31.483 19.246 1.00 1.46 C ATOM 398 CE LYS A 26 -35.780 32.558 18.567 1.00 0.91 C ATOM 399 NZ LYS A 26 -35.731 33.739 19.480 1.00 0.75 N ATOM 0 H LYS A 26 -33.052 30.432 15.554 1.00 0.59 H new ATOM 0 HA LYS A 26 -34.390 28.404 16.835 1.00 0.79 H new ATOM 0 HB2 LYS A 26 -34.942 31.357 16.299 1.00 0.99 H new ATOM 0 HB3 LYS A 26 -36.121 30.454 17.229 1.00 0.99 H new ATOM 0 HG2 LYS A 26 -33.969 29.642 18.600 1.00 1.13 H new ATOM 0 HG3 LYS A 26 -33.242 31.087 17.926 1.00 1.13 H new ATOM 0 HD2 LYS A 26 -35.542 30.847 19.873 1.00 1.46 H new ATOM 0 HD3 LYS A 26 -34.185 31.956 19.901 1.00 1.46 H new ATOM 0 HE2 LYS A 26 -35.392 32.808 17.579 1.00 0.91 H new ATOM 0 HE3 LYS A 26 -36.804 32.210 18.429 1.00 0.91 H new ATOM 0 HZ1 LYS A 26 -36.617 34.278 19.399 1.00 0.75 H new ATOM 0 HZ2 LYS A 26 -35.612 33.415 20.461 1.00 0.75 H new ATOM 0 HZ3 LYS A 26 -34.930 34.348 19.217 1.00 0.75 H new ATOM 413 N GLU A 27 -36.381 29.481 14.445 1.00 1.01 N ATOM 414 CA GLU A 27 -37.560 29.058 13.631 1.00 1.18 C ATOM 415 C GLU A 27 -37.095 28.146 12.486 1.00 1.11 C ATOM 416 O GLU A 27 -37.295 28.440 11.322 1.00 1.24 O ATOM 417 CB GLU A 27 -38.160 30.366 13.100 1.00 1.38 C ATOM 418 CG GLU A 27 -38.981 31.044 14.208 1.00 1.56 C ATOM 419 CD GLU A 27 -38.150 32.142 14.882 1.00 1.58 C ATOM 420 OE1 GLU A 27 -38.112 33.239 14.350 1.00 1.74 O ATOM 421 OE2 GLU A 27 -37.572 31.869 15.921 1.00 1.57 O ATOM 0 H GLU A 27 -35.990 30.390 14.196 1.00 1.01 H new ATOM 0 HA GLU A 27 -38.294 28.490 14.203 1.00 1.18 H new ATOM 0 HB2 GLU A 27 -37.366 31.032 12.763 1.00 1.38 H new ATOM 0 HB3 GLU A 27 -38.793 30.163 12.237 1.00 1.38 H new ATOM 0 HG2 GLU A 27 -39.891 31.472 13.787 1.00 1.56 H new ATOM 0 HG3 GLU A 27 -39.289 30.305 14.947 1.00 1.56 H new ATOM 428 N GLU A 28 -36.467 27.040 12.837 1.00 0.96 N ATOM 429 CA GLU A 28 -35.945 26.050 11.825 1.00 0.96 C ATOM 430 C GLU A 28 -35.464 26.742 10.536 1.00 1.01 C ATOM 431 O GLU A 28 -35.888 26.415 9.441 1.00 1.24 O ATOM 432 CB GLU A 28 -37.110 25.077 11.555 1.00 1.14 C ATOM 433 CG GLU A 28 -38.336 25.822 11.008 1.00 1.34 C ATOM 434 CD GLU A 28 -39.466 24.824 10.743 1.00 1.53 C ATOM 435 OE1 GLU A 28 -39.469 24.228 9.676 1.00 1.67 O ATOM 436 OE2 GLU A 28 -40.309 24.671 11.611 1.00 1.65 O ATOM 0 H GLU A 28 -36.290 26.776 13.806 1.00 0.96 H new ATOM 0 HA GLU A 28 -35.069 25.524 12.204 1.00 0.96 H new ATOM 0 HB2 GLU A 28 -36.795 24.316 10.841 1.00 1.14 H new ATOM 0 HB3 GLU A 28 -37.376 24.559 12.476 1.00 1.14 H new ATOM 0 HG2 GLU A 28 -38.664 26.577 11.722 1.00 1.34 H new ATOM 0 HG3 GLU A 28 -38.076 26.345 10.088 1.00 1.34 H new ATOM 443 N MET A 29 -34.568 27.690 10.662 1.00 0.84 N ATOM 444 CA MET A 29 -34.050 28.403 9.454 1.00 0.91 C ATOM 445 C MET A 29 -32.520 28.292 9.379 1.00 0.71 C ATOM 446 O MET A 29 -31.801 29.129 9.889 1.00 0.65 O ATOM 447 CB MET A 29 -34.485 29.860 9.640 1.00 1.07 C ATOM 448 CG MET A 29 -34.521 30.566 8.281 1.00 1.22 C ATOM 449 SD MET A 29 -35.730 29.753 7.203 1.00 1.69 S ATOM 450 CE MET A 29 -37.210 30.158 8.164 1.00 2.19 C ATOM 0 H MET A 29 -34.173 28.001 11.550 1.00 0.84 H new ATOM 0 HA MET A 29 -34.435 27.979 8.527 1.00 0.91 H new ATOM 0 HB2 MET A 29 -35.469 29.899 10.107 1.00 1.07 H new ATOM 0 HB3 MET A 29 -33.794 30.373 10.309 1.00 1.07 H new ATOM 0 HG2 MET A 29 -34.784 31.616 8.412 1.00 1.22 H new ATOM 0 HG3 MET A 29 -33.533 30.540 7.821 1.00 1.22 H new ATOM 0 HE1 MET A 29 -38.078 30.176 7.505 1.00 2.19 H new ATOM 0 HE2 MET A 29 -37.358 29.405 8.938 1.00 2.19 H new ATOM 0 HE3 MET A 29 -37.086 31.136 8.628 1.00 2.19 H new ATOM 460 N ALA A 30 -32.020 27.264 8.740 1.00 0.80 N ATOM 461 CA ALA A 30 -30.535 27.097 8.624 1.00 0.80 C ATOM 462 C ALA A 30 -29.950 28.136 7.653 1.00 0.82 C ATOM 463 O ALA A 30 -30.689 28.621 6.811 1.00 0.87 O ATOM 464 CB ALA A 30 -30.334 25.680 8.080 1.00 1.08 C ATOM 465 OXT ALA A 30 -28.770 28.426 7.767 1.00 0.84 O ATOM 0 H ALA A 30 -32.574 26.533 8.293 1.00 0.80 H new ATOM 0 HA ALA A 30 -30.032 27.242 9.580 1.00 0.80 H new ATOM 0 HB1 ALA A 30 -29.268 25.481 7.967 1.00 1.08 H new ATOM 0 HB2 ALA A 30 -30.766 24.959 8.774 1.00 1.08 H new ATOM 0 HB3 ALA A 30 -30.825 25.589 7.111 1.00 1.08 H new TER 471 ALA A 30