USER MOD reduce.3.24.130724 H: found=0, std=0, add=234, rem=0, adj=15 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 180:sc= 0.0853 USER MOD Set 1.2: A 26 LYS NZ :NH3+ -125:sc= 2.16 (180deg=-1.59) USER MOD Set 2.1: A 1 MET CE :methyl 141:sc= -0.29 (180deg=-2.29!) USER MOD Set 2.2: A 1 MET N :NH3+ 129:sc= 1.59 (180deg=-0.235) USER MOD Set 2.3: A 4 SER OG : rot 72:sc= 2.13 USER MOD Single : A 3 SER OG : rot -59:sc= 0.0747 USER MOD Single : A 6 CYS SG : rot 170:sc= 0 USER MOD Single : A 8 SER OG : rot -52:sc= 0.101 USER MOD Single : A 9 SER OG : rot 126:sc= 0.937 USER MOD Single : A 10 TYR OH : rot 106:sc= -1.42! USER MOD Single : A 14 LYS NZ :NH3+ 171:sc= 1.15 (180deg=1.03) USER MOD Single : A 17 ASN : amide:sc= -3.41! C(o=-3.4!,f=-9.3!) USER MOD Single : A 18 LYS NZ :NH3+ 144:sc= 0 (180deg=-0.0396) USER MOD Single : A 22 LYS NZ :NH3+ 173:sc= 1.04 (180deg=0.934) USER MOD Single : A 24 CYS SG : rot 180:sc= -0.0431 USER MOD Single : A 29 MET CE :methyl -130:sc= -0.104 (180deg=-0.278) USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 1 -26.867 15.171 24.659 1.00 1.67 N ATOM 2 CA MET A 1 -26.255 15.807 25.871 1.00 1.75 C ATOM 3 C MET A 1 -26.569 17.313 25.906 1.00 1.63 C ATOM 4 O MET A 1 -27.403 17.798 25.162 1.00 1.48 O ATOM 5 CB MET A 1 -24.743 15.562 25.739 1.00 1.76 C ATOM 6 CG MET A 1 -24.191 16.278 24.499 1.00 1.50 C ATOM 7 SD MET A 1 -23.893 15.065 23.188 1.00 1.49 S ATOM 8 CE MET A 1 -23.809 16.235 21.810 1.00 2.03 C ATOM 0 H1 MET A 1 -26.144 14.619 24.155 1.00 1.67 H new ATOM 0 H2 MET A 1 -27.642 14.542 24.951 1.00 1.67 H new ATOM 0 H3 MET A 1 -27.239 15.910 24.030 1.00 1.67 H new ATOM 0 HA MET A 1 -26.649 15.387 26.797 1.00 1.75 H new ATOM 0 HB2 MET A 1 -24.231 15.921 26.632 1.00 1.76 H new ATOM 0 HB3 MET A 1 -24.546 14.492 25.667 1.00 1.76 H new ATOM 0 HG2 MET A 1 -24.898 17.034 24.157 1.00 1.50 H new ATOM 0 HG3 MET A 1 -23.265 16.797 24.747 1.00 1.50 H new ATOM 0 HE1 MET A 1 -23.027 15.925 21.117 1.00 2.03 H new ATOM 0 HE2 MET A 1 -24.767 16.255 21.291 1.00 2.03 H new ATOM 0 HE3 MET A 1 -23.582 17.231 22.191 1.00 2.03 H new ATOM 20 N ILE A 2 -25.904 18.056 26.758 1.00 1.78 N ATOM 21 CA ILE A 2 -26.160 19.530 26.832 1.00 1.77 C ATOM 22 C ILE A 2 -25.615 20.212 25.568 1.00 1.52 C ATOM 23 O ILE A 2 -24.522 19.919 25.121 1.00 1.47 O ATOM 24 CB ILE A 2 -25.414 20.009 28.090 1.00 2.07 C ATOM 25 CG1 ILE A 2 -26.278 19.754 29.336 1.00 2.33 C ATOM 26 CG2 ILE A 2 -25.109 21.511 27.986 1.00 2.09 C ATOM 27 CD1 ILE A 2 -27.599 20.524 29.230 1.00 2.33 C ATOM 0 H ILE A 2 -25.196 17.707 27.404 1.00 1.78 H new ATOM 0 HA ILE A 2 -27.222 19.770 26.890 1.00 1.77 H new ATOM 0 HB ILE A 2 -24.478 19.456 28.172 1.00 2.07 H new ATOM 0 HG12 ILE A 2 -26.477 18.687 29.437 1.00 2.33 H new ATOM 0 HG13 ILE A 2 -25.739 20.064 30.231 1.00 2.33 H new ATOM 0 HG21 ILE A 2 -24.581 21.838 28.882 1.00 2.09 H new ATOM 0 HG22 ILE A 2 -24.487 21.696 27.110 1.00 2.09 H new ATOM 0 HG23 ILE A 2 -26.042 22.066 27.892 1.00 2.09 H new ATOM 0 HD11 ILE A 2 -28.202 20.336 30.118 1.00 2.33 H new ATOM 0 HD12 ILE A 2 -27.393 21.591 29.151 1.00 2.33 H new ATOM 0 HD13 ILE A 2 -28.143 20.193 28.345 1.00 2.33 H new ATOM 39 N SER A 3 -26.378 21.112 24.990 1.00 1.40 N ATOM 40 CA SER A 3 -25.925 21.821 23.746 1.00 1.21 C ATOM 41 C SER A 3 -25.566 20.806 22.647 1.00 0.99 C ATOM 42 O SER A 3 -24.482 20.828 22.094 1.00 1.03 O ATOM 43 CB SER A 3 -24.693 22.630 24.167 1.00 1.40 C ATOM 44 OG SER A 3 -24.355 23.544 23.131 1.00 1.51 O ATOM 0 H SER A 3 -27.300 21.388 25.328 1.00 1.40 H new ATOM 0 HA SER A 3 -26.705 22.461 23.334 1.00 1.21 H new ATOM 0 HB2 SER A 3 -24.897 23.170 25.092 1.00 1.40 H new ATOM 0 HB3 SER A 3 -23.855 21.962 24.366 1.00 1.40 H new ATOM 0 HG SER A 3 -24.174 23.049 22.305 1.00 1.51 H new ATOM 50 N SER A 4 -26.475 19.917 22.327 1.00 0.87 N ATOM 51 CA SER A 4 -26.195 18.896 21.267 1.00 0.80 C ATOM 52 C SER A 4 -26.389 19.503 19.870 1.00 0.60 C ATOM 53 O SER A 4 -27.301 19.141 19.157 1.00 0.64 O ATOM 54 CB SER A 4 -27.207 17.770 21.513 1.00 1.02 C ATOM 55 OG SER A 4 -26.905 17.122 22.744 1.00 1.27 O ATOM 0 H SER A 4 -27.399 19.854 22.754 1.00 0.87 H new ATOM 0 HA SER A 4 -25.168 18.534 21.311 1.00 0.80 H new ATOM 0 HB2 SER A 4 -28.218 18.175 21.541 1.00 1.02 H new ATOM 0 HB3 SER A 4 -27.174 17.052 20.694 1.00 1.02 H new ATOM 0 HG SER A 4 -27.141 17.711 23.490 1.00 1.27 H new ATOM 61 N VAL A 5 -25.516 20.418 19.489 1.00 0.48 N ATOM 62 CA VAL A 5 -25.578 21.095 18.144 1.00 0.44 C ATOM 63 C VAL A 5 -26.907 21.854 17.944 1.00 0.41 C ATOM 64 O VAL A 5 -27.978 21.376 18.268 1.00 0.45 O ATOM 65 CB VAL A 5 -25.358 20.005 17.056 1.00 0.61 C ATOM 66 CG1 VAL A 5 -24.730 18.736 17.652 1.00 0.81 C ATOM 67 CG2 VAL A 5 -26.680 19.637 16.369 1.00 0.78 C ATOM 0 H VAL A 5 -24.741 20.731 20.073 1.00 0.48 H new ATOM 0 HA VAL A 5 -24.797 21.852 18.071 1.00 0.44 H new ATOM 0 HB VAL A 5 -24.674 20.426 16.319 1.00 0.61 H new ATOM 0 HG11 VAL A 5 -24.590 17.995 16.865 1.00 0.81 H new ATOM 0 HG12 VAL A 5 -23.765 18.981 18.095 1.00 0.81 H new ATOM 0 HG13 VAL A 5 -25.389 18.330 18.419 1.00 0.81 H new ATOM 0 HG21 VAL A 5 -26.497 18.873 15.613 1.00 0.78 H new ATOM 0 HG22 VAL A 5 -27.381 19.253 17.110 1.00 0.78 H new ATOM 0 HG23 VAL A 5 -27.102 20.523 15.895 1.00 0.78 H new ATOM 77 N CYS A 6 -26.829 23.048 17.414 1.00 0.47 N ATOM 78 CA CYS A 6 -28.067 23.861 17.186 1.00 0.55 C ATOM 79 C CYS A 6 -28.572 23.692 15.746 1.00 0.53 C ATOM 80 O CYS A 6 -29.663 23.204 15.520 1.00 0.63 O ATOM 81 CB CYS A 6 -27.649 25.313 17.432 1.00 0.61 C ATOM 82 SG CYS A 6 -27.519 25.616 19.212 1.00 0.76 S ATOM 0 H CYS A 6 -25.960 23.498 17.128 1.00 0.47 H new ATOM 0 HA CYS A 6 -28.878 23.549 17.844 1.00 0.55 H new ATOM 0 HB2 CYS A 6 -26.693 25.513 16.948 1.00 0.61 H new ATOM 0 HB3 CYS A 6 -28.378 25.992 16.990 1.00 0.61 H new ATOM 0 HG CYS A 6 -26.962 26.773 19.416 1.00 0.76 H new ATOM 88 N VAL A 7 -27.790 24.102 14.775 1.00 0.48 N ATOM 89 CA VAL A 7 -28.226 23.975 13.347 1.00 0.52 C ATOM 90 C VAL A 7 -27.985 22.547 12.842 1.00 0.56 C ATOM 91 O VAL A 7 -27.143 21.830 13.351 1.00 0.55 O ATOM 92 CB VAL A 7 -27.365 24.972 12.555 1.00 0.48 C ATOM 93 CG1 VAL A 7 -27.973 25.187 11.166 1.00 0.55 C ATOM 94 CG2 VAL A 7 -27.310 26.320 13.283 1.00 0.45 C ATOM 0 H VAL A 7 -26.869 24.519 14.910 1.00 0.48 H new ATOM 0 HA VAL A 7 -29.290 24.184 13.233 1.00 0.52 H new ATOM 0 HB VAL A 7 -26.357 24.566 12.464 1.00 0.48 H new ATOM 0 HG11 VAL A 7 -27.361 25.894 10.606 1.00 0.55 H new ATOM 0 HG12 VAL A 7 -28.008 24.237 10.633 1.00 0.55 H new ATOM 0 HG13 VAL A 7 -28.983 25.583 11.268 1.00 0.55 H new ATOM 0 HG21 VAL A 7 -26.697 27.017 12.712 1.00 0.45 H new ATOM 0 HG22 VAL A 7 -28.319 26.721 13.383 1.00 0.45 H new ATOM 0 HG23 VAL A 7 -26.875 26.181 14.273 1.00 0.45 H new ATOM 104 N SER A 8 -28.714 22.137 11.837 1.00 0.63 N ATOM 105 CA SER A 8 -28.530 20.757 11.282 1.00 0.70 C ATOM 106 C SER A 8 -27.835 20.817 9.913 1.00 0.69 C ATOM 107 O SER A 8 -27.999 19.935 9.089 1.00 0.73 O ATOM 108 CB SER A 8 -29.946 20.194 11.142 1.00 0.70 C ATOM 109 OG SER A 8 -29.877 18.778 11.013 1.00 0.84 O ATOM 0 H SER A 8 -29.430 22.697 11.374 1.00 0.63 H new ATOM 0 HA SER A 8 -27.905 20.136 11.924 1.00 0.70 H new ATOM 0 HB2 SER A 8 -30.545 20.463 12.012 1.00 0.70 H new ATOM 0 HB3 SER A 8 -30.438 20.627 10.271 1.00 0.70 H new ATOM 0 HG SER A 8 -29.250 18.545 10.297 1.00 0.84 H new ATOM 115 N SER A 9 -27.062 21.855 9.663 1.00 0.65 N ATOM 116 CA SER A 9 -26.350 21.989 8.346 1.00 0.68 C ATOM 117 C SER A 9 -27.355 22.065 7.188 1.00 0.60 C ATOM 118 O SER A 9 -27.039 21.751 6.054 1.00 0.65 O ATOM 119 CB SER A 9 -25.485 20.733 8.228 1.00 0.81 C ATOM 120 OG SER A 9 -24.289 21.045 7.519 1.00 0.92 O ATOM 0 H SER A 9 -26.894 22.618 10.319 1.00 0.65 H new ATOM 0 HA SER A 9 -25.754 22.900 8.299 1.00 0.68 H new ATOM 0 HB2 SER A 9 -25.243 20.350 9.220 1.00 0.81 H new ATOM 0 HB3 SER A 9 -26.034 19.948 7.708 1.00 0.81 H new ATOM 0 HG SER A 9 -23.513 20.775 8.052 1.00 0.92 H new ATOM 126 N TYR A 10 -28.564 22.479 7.470 1.00 0.52 N ATOM 127 CA TYR A 10 -29.606 22.578 6.401 1.00 0.46 C ATOM 128 C TYR A 10 -29.279 23.691 5.388 1.00 0.45 C ATOM 129 O TYR A 10 -28.270 24.367 5.487 1.00 0.49 O ATOM 130 CB TYR A 10 -30.930 22.835 7.142 1.00 0.39 C ATOM 131 CG TYR A 10 -31.001 24.223 7.755 1.00 0.31 C ATOM 132 CD1 TYR A 10 -29.843 24.960 8.059 1.00 0.37 C ATOM 133 CD2 TYR A 10 -32.258 24.762 8.043 1.00 0.26 C ATOM 134 CE1 TYR A 10 -29.954 26.226 8.644 1.00 0.31 C ATOM 135 CE2 TYR A 10 -32.367 26.026 8.623 1.00 0.24 C ATOM 136 CZ TYR A 10 -31.218 26.759 8.925 1.00 0.23 C ATOM 137 OH TYR A 10 -31.330 28.008 9.502 1.00 0.26 O ATOM 0 H TYR A 10 -28.877 22.755 8.401 1.00 0.52 H new ATOM 0 HA TYR A 10 -29.660 21.667 5.805 1.00 0.46 H new ATOM 0 HB2 TYR A 10 -31.761 22.706 6.448 1.00 0.39 H new ATOM 0 HB3 TYR A 10 -31.052 22.089 7.927 1.00 0.39 H new ATOM 0 HD1 TYR A 10 -28.868 24.549 7.841 1.00 0.37 H new ATOM 0 HD2 TYR A 10 -33.150 24.197 7.815 1.00 0.26 H new ATOM 0 HE1 TYR A 10 -29.065 26.792 8.879 1.00 0.31 H new ATOM 0 HE2 TYR A 10 -33.342 26.438 8.839 1.00 0.24 H new ATOM 0 HH TYR A 10 -31.638 28.652 8.831 1.00 0.26 H new ATOM 147 N ARG A 11 -30.116 23.857 4.394 1.00 0.45 N ATOM 148 CA ARG A 11 -29.859 24.892 3.336 1.00 0.50 C ATOM 149 C ARG A 11 -30.123 26.319 3.842 1.00 0.46 C ATOM 150 O ARG A 11 -29.697 27.282 3.227 1.00 0.54 O ATOM 151 CB ARG A 11 -30.826 24.542 2.202 1.00 0.54 C ATOM 152 CG ARG A 11 -30.497 23.149 1.651 1.00 0.61 C ATOM 153 CD ARG A 11 -29.256 23.223 0.753 1.00 0.68 C ATOM 154 NE ARG A 11 -28.119 22.773 1.615 1.00 0.71 N ATOM 155 CZ ARG A 11 -27.993 21.516 1.941 1.00 0.82 C ATOM 156 NH1 ARG A 11 -27.918 20.606 1.013 1.00 1.17 N ATOM 157 NH2 ARG A 11 -27.933 21.172 3.196 1.00 1.14 N ATOM 0 H ARG A 11 -30.973 23.318 4.266 1.00 0.45 H new ATOM 0 HA ARG A 11 -28.815 24.880 3.022 1.00 0.50 H new ATOM 0 HB2 ARG A 11 -31.853 24.566 2.567 1.00 0.54 H new ATOM 0 HB3 ARG A 11 -30.753 25.284 1.407 1.00 0.54 H new ATOM 0 HG2 ARG A 11 -30.321 22.455 2.473 1.00 0.61 H new ATOM 0 HG3 ARG A 11 -31.344 22.763 1.084 1.00 0.61 H new ATOM 0 HD2 ARG A 11 -29.364 22.582 -0.122 1.00 0.68 H new ATOM 0 HD3 ARG A 11 -29.095 24.237 0.387 1.00 0.68 H new ATOM 0 HE ARG A 11 -27.437 23.454 1.950 1.00 0.71 H new ATOM 0 HH11 ARG A 11 -27.958 20.876 0.030 1.00 1.17 H new ATOM 0 HH12 ARG A 11 -27.819 19.624 1.269 1.00 1.17 H new ATOM 0 HH21 ARG A 11 -27.985 21.885 3.923 1.00 1.14 H new ATOM 0 HH22 ARG A 11 -27.835 20.189 3.451 1.00 1.14 H new ATOM 171 N GLY A 12 -30.813 26.477 4.943 1.00 0.37 N ATOM 172 CA GLY A 12 -31.088 27.854 5.464 1.00 0.37 C ATOM 173 C GLY A 12 -29.966 28.306 6.407 1.00 0.33 C ATOM 174 O GLY A 12 -30.198 29.069 7.325 1.00 0.32 O ATOM 0 H GLY A 12 -31.197 25.716 5.503 1.00 0.37 H new ATOM 0 HA2 GLY A 12 -31.176 28.553 4.632 1.00 0.37 H new ATOM 0 HA3 GLY A 12 -32.042 27.866 5.992 1.00 0.37 H new ATOM 178 N ARG A 13 -28.748 27.860 6.180 1.00 0.37 N ATOM 179 CA ARG A 13 -27.605 28.279 7.057 1.00 0.39 C ATOM 180 C ARG A 13 -27.506 29.812 7.120 1.00 0.40 C ATOM 181 O ARG A 13 -26.911 30.365 8.025 1.00 0.40 O ATOM 182 CB ARG A 13 -26.355 27.689 6.398 1.00 0.50 C ATOM 183 CG ARG A 13 -26.023 26.340 7.041 1.00 0.53 C ATOM 184 CD ARG A 13 -24.555 26.327 7.480 1.00 0.72 C ATOM 185 NE ARG A 13 -23.871 25.396 6.534 1.00 0.92 N ATOM 186 CZ ARG A 13 -24.031 24.108 6.655 1.00 1.06 C ATOM 187 NH1 ARG A 13 -23.451 23.470 7.629 1.00 1.19 N ATOM 188 NH2 ARG A 13 -24.775 23.464 5.805 1.00 1.16 N ATOM 0 H ARG A 13 -28.498 27.223 5.424 1.00 0.37 H new ATOM 0 HA ARG A 13 -27.730 27.929 8.082 1.00 0.39 H new ATOM 0 HB2 ARG A 13 -26.521 27.562 5.328 1.00 0.50 H new ATOM 0 HB3 ARG A 13 -25.514 28.374 6.511 1.00 0.50 H new ATOM 0 HG2 ARG A 13 -26.671 26.166 7.900 1.00 0.53 H new ATOM 0 HG3 ARG A 13 -26.208 25.533 6.333 1.00 0.53 H new ATOM 0 HD2 ARG A 13 -24.121 27.326 7.432 1.00 0.72 H new ATOM 0 HD3 ARG A 13 -24.455 25.985 8.510 1.00 0.72 H new ATOM 0 HE ARG A 13 -23.278 25.768 5.792 1.00 0.92 H new ATOM 0 HH11 ARG A 13 -22.871 23.978 8.297 1.00 1.19 H new ATOM 0 HH12 ARG A 13 -23.576 22.462 7.724 1.00 1.19 H new ATOM 0 HH21 ARG A 13 -25.233 23.967 5.045 1.00 1.16 H new ATOM 0 HH22 ARG A 13 -24.901 22.456 5.899 1.00 1.16 H new ATOM 202 N LYS A 14 -28.106 30.495 6.170 1.00 0.44 N ATOM 203 CA LYS A 14 -28.084 31.992 6.161 1.00 0.49 C ATOM 204 C LYS A 14 -28.567 32.528 7.509 1.00 0.42 C ATOM 205 O LYS A 14 -28.047 33.492 8.038 1.00 0.45 O ATOM 206 CB LYS A 14 -29.076 32.399 5.062 1.00 0.56 C ATOM 207 CG LYS A 14 -28.768 31.661 3.754 1.00 0.65 C ATOM 208 CD LYS A 14 -30.063 31.079 3.183 1.00 0.69 C ATOM 209 CE LYS A 14 -29.790 30.471 1.803 1.00 0.79 C ATOM 210 NZ LYS A 14 -30.593 29.214 1.762 1.00 0.69 N ATOM 0 H LYS A 14 -28.615 30.072 5.393 1.00 0.44 H new ATOM 0 HA LYS A 14 -27.083 32.386 5.985 1.00 0.49 H new ATOM 0 HB2 LYS A 14 -30.093 32.174 5.382 1.00 0.56 H new ATOM 0 HB3 LYS A 14 -29.024 33.475 4.899 1.00 0.56 H new ATOM 0 HG2 LYS A 14 -28.315 32.345 3.036 1.00 0.65 H new ATOM 0 HG3 LYS A 14 -28.046 30.864 3.934 1.00 0.65 H new ATOM 0 HD2 LYS A 14 -30.458 30.317 3.855 1.00 0.69 H new ATOM 0 HD3 LYS A 14 -30.820 31.859 3.104 1.00 0.69 H new ATOM 0 HE2 LYS A 14 -30.087 31.154 1.007 1.00 0.79 H new ATOM 0 HE3 LYS A 14 -28.728 30.264 1.667 1.00 0.79 H new ATOM 0 HZ1 LYS A 14 -30.578 28.824 0.798 1.00 0.69 H new ATOM 0 HZ2 LYS A 14 -30.187 28.521 2.423 1.00 0.69 H new ATOM 0 HZ3 LYS A 14 -31.575 29.420 2.037 1.00 0.69 H new HETATM 224 N SEP A 15 -29.566 31.893 8.057 1.00 0.33 N HETATM 225 CA SEP A 15 -30.124 32.331 9.376 1.00 0.28 C HETATM 226 CB SEP A 15 -31.613 32.007 9.287 1.00 0.32 C HETATM 227 OG SEP A 15 -32.271 33.030 8.530 1.00 0.52 O HETATM 228 C SEP A 15 -29.474 31.566 10.546 1.00 0.20 C HETATM 229 O SEP A 15 -29.857 31.739 11.685 1.00 0.25 O HETATM 230 P SEP A 15 -33.042 32.672 7.163 1.00 0.64 P HETATM 231 O1P SEP A 15 -33.422 33.939 6.500 1.00 0.88 O HETATM 232 O2P SEP A 15 -32.239 31.670 6.426 1.00 0.73 O HETATM 233 O3P SEP A 15 -34.382 31.961 7.695 1.00 0.59 O HETATM 0 HB3 SEP A 15 -31.759 31.036 8.813 1.00 0.32 H new HETATM 0 HB2 SEP A 15 -32.044 31.942 10.286 1.00 0.32 H new HETATM 0 HA SEP A 15 -29.933 33.387 9.566 1.00 0.28 H new HETATM 0 H SEP A 15 -30.181 31.484 7.354 1.00 0.33 H new ATOM 239 N GLY A 16 -28.497 30.729 10.272 1.00 0.22 N ATOM 240 CA GLY A 16 -27.812 29.948 11.356 1.00 0.27 C ATOM 241 C GLY A 16 -27.508 30.851 12.559 1.00 0.27 C ATOM 242 O GLY A 16 -26.829 31.856 12.441 1.00 0.34 O ATOM 0 H GLY A 16 -28.142 30.552 9.332 1.00 0.22 H new ATOM 0 HA2 GLY A 16 -28.444 29.117 11.668 1.00 0.27 H new ATOM 0 HA3 GLY A 16 -26.886 29.518 10.973 1.00 0.27 H new ATOM 246 N ASN A 17 -28.013 30.494 13.712 1.00 0.30 N ATOM 247 CA ASN A 17 -27.777 31.317 14.940 1.00 0.36 C ATOM 248 C ASN A 17 -26.276 31.411 15.256 1.00 0.43 C ATOM 249 O ASN A 17 -25.555 30.431 15.220 1.00 0.56 O ATOM 250 CB ASN A 17 -28.529 30.587 16.064 1.00 0.46 C ATOM 251 CG ASN A 17 -27.948 29.184 16.267 1.00 0.56 C ATOM 252 OD1 ASN A 17 -28.174 28.298 15.469 1.00 0.59 O ATOM 253 ND2 ASN A 17 -27.202 28.942 17.308 1.00 0.75 N ATOM 0 H ASN A 17 -28.584 29.661 13.858 1.00 0.30 H new ATOM 0 HA ASN A 17 -28.128 32.342 14.816 1.00 0.36 H new ATOM 0 HB2 ASN A 17 -28.455 31.157 16.990 1.00 0.46 H new ATOM 0 HB3 ASN A 17 -29.588 30.517 15.817 1.00 0.46 H new ATOM 0 HD21 ASN A 17 -26.811 28.011 17.450 1.00 0.75 H new ATOM 0 HD22 ASN A 17 -27.010 29.684 17.981 1.00 0.75 H new ATOM 260 N LYS A 18 -25.810 32.591 15.572 1.00 0.42 N ATOM 261 CA LYS A 18 -24.363 32.776 15.904 1.00 0.51 C ATOM 262 C LYS A 18 -24.168 32.696 17.427 1.00 0.61 C ATOM 263 O LYS A 18 -25.118 32.456 18.152 1.00 0.65 O ATOM 264 CB LYS A 18 -24.030 34.179 15.377 1.00 0.52 C ATOM 265 CG LYS A 18 -23.585 34.093 13.913 1.00 0.52 C ATOM 266 CD LYS A 18 -22.060 34.210 13.825 1.00 0.60 C ATOM 267 CE LYS A 18 -21.624 35.628 14.212 1.00 0.71 C ATOM 268 NZ LYS A 18 -21.779 36.438 12.968 1.00 0.93 N ATOM 0 H LYS A 18 -26.372 33.441 15.615 1.00 0.42 H new ATOM 0 HA LYS A 18 -23.719 32.014 15.465 1.00 0.51 H new ATOM 0 HB2 LYS A 18 -24.903 34.826 15.464 1.00 0.52 H new ATOM 0 HB3 LYS A 18 -23.240 34.626 15.981 1.00 0.52 H new ATOM 0 HG2 LYS A 18 -23.912 33.148 13.479 1.00 0.52 H new ATOM 0 HG3 LYS A 18 -24.054 34.889 13.334 1.00 0.52 H new ATOM 0 HD2 LYS A 18 -21.592 33.482 14.488 1.00 0.60 H new ATOM 0 HD3 LYS A 18 -21.726 33.981 12.813 1.00 0.60 H new ATOM 0 HE2 LYS A 18 -22.241 36.023 15.019 1.00 0.71 H new ATOM 0 HE3 LYS A 18 -20.593 35.641 14.564 1.00 0.71 H new ATOM 0 HZ1 LYS A 18 -22.101 37.396 13.215 1.00 0.93 H new ATOM 0 HZ2 LYS A 18 -20.865 36.496 12.476 1.00 0.93 H new ATOM 0 HZ3 LYS A 18 -22.479 35.987 12.345 1.00 0.93 H new ATOM 282 N PRO A 19 -22.946 32.906 17.874 1.00 0.69 N ATOM 283 CA PRO A 19 -22.726 32.847 19.350 1.00 0.80 C ATOM 284 C PRO A 19 -23.585 33.890 20.113 1.00 0.82 C ATOM 285 O PRO A 19 -23.844 33.710 21.288 1.00 0.92 O ATOM 286 CB PRO A 19 -21.217 33.055 19.517 1.00 0.88 C ATOM 287 CG PRO A 19 -20.779 33.734 18.272 1.00 0.82 C ATOM 288 CD PRO A 19 -21.675 33.212 17.185 1.00 0.72 C ATOM 0 HA PRO A 19 -23.044 31.899 19.784 1.00 0.80 H new ATOM 0 HB2 PRO A 19 -20.998 33.662 20.395 1.00 0.88 H new ATOM 0 HB3 PRO A 19 -20.701 32.104 19.650 1.00 0.88 H new ATOM 0 HG2 PRO A 19 -20.867 34.816 18.365 1.00 0.82 H new ATOM 0 HG3 PRO A 19 -19.733 33.517 18.055 1.00 0.82 H new ATOM 0 HD2 PRO A 19 -21.818 33.952 16.398 1.00 0.72 H new ATOM 0 HD3 PRO A 19 -21.254 32.324 16.715 1.00 0.72 H new ATOM 296 N PRO A 20 -24.054 34.909 19.416 1.00 0.76 N ATOM 297 CA PRO A 20 -24.947 35.894 20.096 1.00 0.79 C ATOM 298 C PRO A 20 -26.342 35.839 19.461 1.00 0.72 C ATOM 299 O PRO A 20 -26.490 35.478 18.308 1.00 0.64 O ATOM 300 CB PRO A 20 -24.295 37.247 19.840 1.00 0.85 C ATOM 301 CG PRO A 20 -23.512 37.040 18.600 1.00 0.80 C ATOM 302 CD PRO A 20 -23.016 35.628 18.662 1.00 0.79 C ATOM 0 HA PRO A 20 -25.066 35.696 21.161 1.00 0.79 H new ATOM 0 HB2 PRO A 20 -25.041 38.032 19.714 1.00 0.85 H new ATOM 0 HB3 PRO A 20 -23.655 37.545 20.671 1.00 0.85 H new ATOM 0 HG2 PRO A 20 -24.130 37.199 17.716 1.00 0.80 H new ATOM 0 HG3 PRO A 20 -22.682 37.744 18.540 1.00 0.80 H new ATOM 0 HD2 PRO A 20 -22.887 35.208 17.665 1.00 0.79 H new ATOM 0 HD3 PRO A 20 -22.049 35.568 19.161 1.00 0.79 H new HETATM 310 N SEP A 21 -27.360 36.190 20.205 1.00 0.77 N HETATM 311 CA SEP A 21 -28.761 36.156 19.662 1.00 0.74 C HETATM 312 CB SEP A 21 -28.819 37.269 18.610 1.00 0.72 C HETATM 313 OG SEP A 21 -30.178 37.454 18.191 1.00 0.75 O HETATM 314 C SEP A 21 -29.056 34.789 19.025 1.00 0.66 C HETATM 315 O SEP A 21 -29.139 34.659 17.818 1.00 0.59 O HETATM 316 P SEP A 21 -30.557 37.493 16.626 1.00 0.72 P HETATM 317 O1P SEP A 21 -29.641 38.440 15.951 1.00 0.75 O HETATM 318 O2P SEP A 21 -30.670 36.099 16.139 1.00 0.78 O HETATM 319 O3P SEP A 21 -32.030 38.138 16.638 1.00 0.92 O HETATM 0 HB3 SEP A 21 -28.424 38.197 19.023 1.00 0.72 H new HETATM 0 HB2 SEP A 21 -28.195 37.010 17.755 1.00 0.72 H new HETATM 0 HA SEP A 21 -29.505 36.305 20.445 1.00 0.74 H new ATOM 325 N LYS A 22 -29.211 33.768 19.827 1.00 0.71 N ATOM 326 CA LYS A 22 -29.498 32.407 19.271 1.00 0.68 C ATOM 327 C LYS A 22 -30.973 32.300 18.849 1.00 0.68 C ATOM 328 O LYS A 22 -31.733 31.513 19.385 1.00 0.76 O ATOM 329 CB LYS A 22 -29.176 31.434 20.411 1.00 0.81 C ATOM 330 CG LYS A 22 -27.659 31.225 20.499 1.00 0.82 C ATOM 331 CD LYS A 22 -27.072 32.138 21.581 1.00 0.97 C ATOM 332 CE LYS A 22 -25.967 31.394 22.338 1.00 1.12 C ATOM 333 NZ LYS A 22 -25.187 32.461 23.031 1.00 1.17 N ATOM 0 H LYS A 22 -29.152 33.815 20.844 1.00 0.71 H new ATOM 0 HA LYS A 22 -28.907 32.191 18.381 1.00 0.68 H new ATOM 0 HB2 LYS A 22 -29.554 31.827 21.355 1.00 0.81 H new ATOM 0 HB3 LYS A 22 -29.675 30.480 20.240 1.00 0.81 H new ATOM 0 HG2 LYS A 22 -27.439 30.183 20.731 1.00 0.82 H new ATOM 0 HG3 LYS A 22 -27.196 31.442 19.536 1.00 0.82 H new ATOM 0 HD2 LYS A 22 -26.670 33.044 21.128 1.00 0.97 H new ATOM 0 HD3 LYS A 22 -27.855 32.449 22.273 1.00 0.97 H new ATOM 0 HE2 LYS A 22 -26.386 30.685 23.052 1.00 1.12 H new ATOM 0 HE3 LYS A 22 -25.336 30.824 21.656 1.00 1.12 H new ATOM 0 HZ1 LYS A 22 -24.487 32.024 23.664 1.00 1.17 H new ATOM 0 HZ2 LYS A 22 -24.697 33.047 22.325 1.00 1.17 H new ATOM 0 HZ3 LYS A 22 -25.832 33.057 23.588 1.00 1.17 H new ATOM 347 N THR A 23 -31.378 33.093 17.886 1.00 0.62 N ATOM 348 CA THR A 23 -32.801 33.057 17.412 1.00 0.65 C ATOM 349 C THR A 23 -32.906 33.592 15.972 1.00 0.55 C ATOM 350 O THR A 23 -33.921 34.126 15.564 1.00 0.59 O ATOM 351 CB THR A 23 -33.559 33.957 18.389 1.00 0.79 C ATOM 352 OG1 THR A 23 -34.957 33.739 18.246 1.00 0.94 O ATOM 353 CG2 THR A 23 -33.236 35.425 18.109 1.00 0.83 C ATOM 0 H THR A 23 -30.783 33.767 17.405 1.00 0.62 H new ATOM 0 HA THR A 23 -33.206 32.045 17.391 1.00 0.65 H new ATOM 0 HB THR A 23 -33.254 33.716 19.407 1.00 0.79 H new ATOM 0 HG1 THR A 23 -35.444 34.314 18.873 1.00 0.94 H new ATOM 0 HG21 THR A 23 -33.781 36.058 18.810 1.00 0.83 H new ATOM 0 HG22 THR A 23 -32.165 35.591 18.227 1.00 0.83 H new ATOM 0 HG23 THR A 23 -33.532 35.675 17.090 1.00 0.83 H new ATOM 361 N CYS A 24 -31.859 33.450 15.205 1.00 0.47 N ATOM 362 CA CYS A 24 -31.879 33.946 13.794 1.00 0.44 C ATOM 363 C CYS A 24 -32.347 32.848 12.827 1.00 0.37 C ATOM 364 O CYS A 24 -32.881 33.142 11.776 1.00 0.43 O ATOM 365 CB CYS A 24 -30.429 34.334 13.487 1.00 0.40 C ATOM 366 SG CYS A 24 -30.355 36.080 13.017 1.00 0.64 S ATOM 0 H CYS A 24 -30.985 33.010 15.494 1.00 0.47 H new ATOM 0 HA CYS A 24 -32.569 34.781 13.675 1.00 0.44 H new ATOM 0 HB2 CYS A 24 -29.801 34.155 14.360 1.00 0.40 H new ATOM 0 HB3 CYS A 24 -30.039 33.713 12.681 1.00 0.40 H new ATOM 0 HG CYS A 24 -29.124 36.408 12.759 1.00 0.64 H new ATOM 372 N LEU A 25 -32.139 31.595 13.168 1.00 0.33 N ATOM 373 CA LEU A 25 -32.555 30.470 12.263 1.00 0.31 C ATOM 374 C LEU A 25 -33.976 30.682 11.743 1.00 0.36 C ATOM 375 O LEU A 25 -34.200 30.881 10.563 1.00 0.38 O ATOM 376 CB LEU A 25 -32.515 29.211 13.134 1.00 0.38 C ATOM 377 CG LEU A 25 -31.066 28.804 13.405 1.00 0.37 C ATOM 378 CD1 LEU A 25 -30.985 28.081 14.749 1.00 0.49 C ATOM 379 CD2 LEU A 25 -30.581 27.867 12.298 1.00 0.43 C ATOM 0 H LEU A 25 -31.697 31.302 14.039 1.00 0.33 H new ATOM 0 HA LEU A 25 -31.900 30.402 11.395 1.00 0.31 H new ATOM 0 HB2 LEU A 25 -33.031 29.395 14.076 1.00 0.38 H new ATOM 0 HB3 LEU A 25 -33.042 28.398 12.635 1.00 0.38 H new ATOM 0 HG LEU A 25 -30.438 29.695 13.429 1.00 0.37 H new ATOM 0 HD11 LEU A 25 -29.953 27.790 14.944 1.00 0.49 H new ATOM 0 HD12 LEU A 25 -31.331 28.745 15.541 1.00 0.49 H new ATOM 0 HD13 LEU A 25 -31.614 27.191 14.722 1.00 0.49 H new ATOM 0 HD21 LEU A 25 -29.548 27.578 12.493 1.00 0.43 H new ATOM 0 HD22 LEU A 25 -31.209 26.976 12.274 1.00 0.43 H new ATOM 0 HD23 LEU A 25 -30.640 28.378 11.337 1.00 0.43 H new ATOM 391 N LYS A 26 -34.927 30.635 12.635 1.00 0.45 N ATOM 392 CA LYS A 26 -36.362 30.821 12.263 1.00 0.52 C ATOM 393 C LYS A 26 -36.770 29.848 11.140 1.00 0.56 C ATOM 394 O LYS A 26 -37.629 30.145 10.329 1.00 0.66 O ATOM 395 CB LYS A 26 -36.475 32.280 11.807 1.00 0.52 C ATOM 396 CG LYS A 26 -35.906 33.215 12.887 1.00 0.53 C ATOM 397 CD LYS A 26 -37.048 33.791 13.733 1.00 0.63 C ATOM 398 CE LYS A 26 -37.368 32.844 14.898 1.00 0.83 C ATOM 399 NZ LYS A 26 -36.185 32.906 15.810 1.00 0.71 N ATOM 0 H LYS A 26 -34.767 30.472 13.629 1.00 0.45 H new ATOM 0 HA LYS A 26 -37.030 30.611 13.098 1.00 0.52 H new ATOM 0 HB2 LYS A 26 -35.934 32.420 10.871 1.00 0.52 H new ATOM 0 HB3 LYS A 26 -37.518 32.529 11.612 1.00 0.52 H new ATOM 0 HG2 LYS A 26 -35.210 32.669 13.524 1.00 0.53 H new ATOM 0 HG3 LYS A 26 -35.344 34.024 12.421 1.00 0.53 H new ATOM 0 HD2 LYS A 26 -36.768 34.772 14.117 1.00 0.63 H new ATOM 0 HD3 LYS A 26 -37.934 33.932 13.114 1.00 0.63 H new ATOM 0 HE2 LYS A 26 -38.277 33.153 15.415 1.00 0.83 H new ATOM 0 HE3 LYS A 26 -37.534 31.827 14.541 1.00 0.83 H new ATOM 0 HZ1 LYS A 26 -35.818 31.946 15.968 1.00 0.71 H new ATOM 0 HZ2 LYS A 26 -35.444 33.494 15.378 1.00 0.71 H new ATOM 0 HZ3 LYS A 26 -36.469 33.322 16.720 1.00 0.71 H new ATOM 413 N GLU A 27 -36.164 28.684 11.100 1.00 0.54 N ATOM 414 CA GLU A 27 -36.505 27.674 10.050 1.00 0.61 C ATOM 415 C GLU A 27 -36.634 26.290 10.699 1.00 0.70 C ATOM 416 O GLU A 27 -37.715 25.745 10.809 1.00 0.85 O ATOM 417 CB GLU A 27 -35.327 27.703 9.070 1.00 0.55 C ATOM 418 CG GLU A 27 -35.420 28.940 8.169 1.00 0.54 C ATOM 419 CD GLU A 27 -34.120 29.095 7.378 1.00 0.80 C ATOM 420 OE1 GLU A 27 -33.093 29.318 8.001 1.00 0.87 O ATOM 421 OE2 GLU A 27 -34.172 28.993 6.164 1.00 1.26 O ATOM 0 H GLU A 27 -35.441 28.389 11.757 1.00 0.54 H new ATOM 0 HA GLU A 27 -37.448 27.889 9.548 1.00 0.61 H new ATOM 0 HB2 GLU A 27 -34.386 27.715 9.621 1.00 0.55 H new ATOM 0 HB3 GLU A 27 -35.329 26.799 8.461 1.00 0.55 H new ATOM 0 HG2 GLU A 27 -36.264 28.843 7.486 1.00 0.54 H new ATOM 0 HG3 GLU A 27 -35.599 29.830 8.773 1.00 0.54 H new ATOM 428 N GLU A 28 -35.533 25.728 11.142 1.00 0.64 N ATOM 429 CA GLU A 28 -35.577 24.388 11.805 1.00 0.75 C ATOM 430 C GLU A 28 -35.457 24.553 13.331 1.00 0.78 C ATOM 431 O GLU A 28 -35.995 23.773 14.093 1.00 0.92 O ATOM 432 CB GLU A 28 -34.381 23.612 11.229 1.00 0.76 C ATOM 433 CG GLU A 28 -33.066 24.101 11.861 1.00 0.73 C ATOM 434 CD GLU A 28 -31.866 23.458 11.154 1.00 0.58 C ATOM 435 OE1 GLU A 28 -31.984 22.323 10.719 1.00 0.64 O ATOM 436 OE2 GLU A 28 -30.840 24.111 11.065 1.00 0.63 O ATOM 0 H GLU A 28 -34.604 26.143 11.072 1.00 0.64 H new ATOM 0 HA GLU A 28 -36.513 23.861 11.622 1.00 0.75 H new ATOM 0 HB2 GLU A 28 -34.507 22.546 11.417 1.00 0.76 H new ATOM 0 HB3 GLU A 28 -34.342 23.743 10.148 1.00 0.76 H new ATOM 0 HG2 GLU A 28 -33.001 25.187 11.788 1.00 0.73 H new ATOM 0 HG3 GLU A 28 -33.049 23.851 12.922 1.00 0.73 H new ATOM 443 N MET A 29 -34.761 25.574 13.773 1.00 0.69 N ATOM 444 CA MET A 29 -34.603 25.816 15.237 1.00 0.75 C ATOM 445 C MET A 29 -34.939 27.283 15.555 1.00 0.69 C ATOM 446 O MET A 29 -35.533 27.976 14.747 1.00 0.66 O ATOM 447 CB MET A 29 -33.128 25.513 15.526 1.00 0.75 C ATOM 448 CG MET A 29 -33.000 24.114 16.134 1.00 1.00 C ATOM 449 SD MET A 29 -33.050 24.234 17.940 1.00 1.23 S ATOM 450 CE MET A 29 -31.950 22.841 18.294 1.00 1.50 C ATOM 0 H MET A 29 -34.293 26.254 13.174 1.00 0.69 H new ATOM 0 HA MET A 29 -35.265 25.199 15.845 1.00 0.75 H new ATOM 0 HB2 MET A 29 -32.547 25.575 14.606 1.00 0.75 H new ATOM 0 HB3 MET A 29 -32.721 26.257 16.211 1.00 0.75 H new ATOM 0 HG2 MET A 29 -33.809 23.476 15.779 1.00 1.00 H new ATOM 0 HG3 MET A 29 -32.066 23.651 15.815 1.00 1.00 H new ATOM 0 HE1 MET A 29 -32.418 22.185 19.028 1.00 1.50 H new ATOM 0 HE2 MET A 29 -31.762 22.283 17.376 1.00 1.50 H new ATOM 0 HE3 MET A 29 -31.006 23.215 18.691 1.00 1.50 H new ATOM 460 N ALA A 30 -34.565 27.763 16.715 1.00 0.76 N ATOM 461 CA ALA A 30 -34.867 29.185 17.070 1.00 0.77 C ATOM 462 C ALA A 30 -33.996 30.139 16.237 1.00 0.74 C ATOM 463 O ALA A 30 -34.559 30.888 15.456 1.00 0.76 O ATOM 464 CB ALA A 30 -34.539 29.306 18.561 1.00 1.03 C ATOM 465 OXT ALA A 30 -32.785 30.101 16.389 1.00 0.88 O ATOM 0 H ALA A 30 -34.065 27.234 17.430 1.00 0.76 H new ATOM 0 HA ALA A 30 -35.904 29.450 16.865 1.00 0.77 H new ATOM 0 HB1 ALA A 30 -34.736 30.325 18.895 1.00 1.03 H new ATOM 0 HB2 ALA A 30 -35.160 28.612 19.128 1.00 1.03 H new ATOM 0 HB3 ALA A 30 -33.488 29.068 18.723 1.00 1.03 H new TER 471 ALA A 30