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 Set 1.1: A 23 THR OG1 : rot -160:sc= 0.839 USER MOD Set 1.2: A 26 LYS NZ :NH3+ -161:sc= 1.83 (180deg=-0.00368) USER MOD Set 2.1: A 1 MET CE :methyl -137:sc= -1.57 (180deg=-4.38!) USER MOD Set 2.2: A 10 TYR OH : rot 73:sc= -0.909! USER MOD Single : A 1 MET N :NH3+ -119:sc= 1.25 (180deg=0.35) USER MOD Single : A 3 SER OG : rot 56:sc= 0.287 USER MOD Single : A 4 SER OG : rot 180:sc= -0.179 USER MOD Single : A 6 CYS SG : rot 180:sc= 0 USER MOD Single : A 8 SER OG : rot -46:sc= 0.485 USER MOD Single : A 9 SER OG : rot 41:sc= 0.753 USER MOD Single : A 14 LYS NZ :NH3+ -163:sc= 2.29 (180deg=2.05) USER MOD Single : A 17 ASN : amide:sc= -1.09 K(o=-1.1,f=-3.8!) USER MOD Single : A 18 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 22 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 24 CYS SG : rot 69:sc= 0.281 USER MOD Single : A 29 MET CE :methyl -172:sc= -0.0427 (180deg=-0.161) USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 1 -25.431 27.177 17.022 1.00 0.67 N ATOM 2 CA MET A 1 -24.435 26.647 16.037 1.00 0.46 C ATOM 3 C MET A 1 -23.023 26.672 16.637 1.00 0.45 C ATOM 4 O MET A 1 -22.793 27.264 17.675 1.00 0.64 O ATOM 5 CB MET A 1 -24.520 27.580 14.822 1.00 0.50 C ATOM 6 CG MET A 1 -25.755 27.234 13.985 1.00 0.84 C ATOM 7 SD MET A 1 -25.580 25.564 13.309 1.00 1.11 S ATOM 8 CE MET A 1 -26.319 25.891 11.690 1.00 1.19 C ATOM 0 H1 MET A 1 -26.128 26.437 17.244 1.00 0.67 H new ATOM 0 H2 MET A 1 -24.940 27.462 17.893 1.00 0.67 H new ATOM 0 H3 MET A 1 -25.918 28.000 16.614 1.00 0.67 H new ATOM 0 HA MET A 1 -24.646 25.613 15.766 1.00 0.46 H new ATOM 0 HB2 MET A 1 -24.573 28.617 15.152 1.00 0.50 H new ATOM 0 HB3 MET A 1 -23.620 27.484 14.215 1.00 0.50 H new ATOM 0 HG2 MET A 1 -26.653 27.296 14.600 1.00 0.84 H new ATOM 0 HG3 MET A 1 -25.872 27.955 13.176 1.00 0.84 H new ATOM 0 HE1 MET A 1 -26.986 25.071 11.422 1.00 1.19 H new ATOM 0 HE2 MET A 1 -26.885 26.821 11.730 1.00 1.19 H new ATOM 0 HE3 MET A 1 -25.531 25.978 10.941 1.00 1.19 H new ATOM 20 N ILE A 2 -22.080 26.031 15.992 1.00 0.57 N ATOM 21 CA ILE A 2 -20.679 26.010 16.522 1.00 0.75 C ATOM 22 C ILE A 2 -19.708 26.566 15.469 1.00 0.58 C ATOM 23 O ILE A 2 -20.011 26.599 14.290 1.00 0.48 O ATOM 24 CB ILE A 2 -20.388 24.528 16.806 1.00 1.07 C ATOM 25 CG1 ILE A 2 -21.303 24.023 17.933 1.00 1.35 C ATOM 26 CG2 ILE A 2 -18.922 24.347 17.222 1.00 1.26 C ATOM 27 CD1 ILE A 2 -21.017 24.792 19.229 1.00 1.55 C ATOM 0 H ILE A 2 -22.219 25.520 15.120 1.00 0.57 H new ATOM 0 HA ILE A 2 -20.560 26.625 17.414 1.00 0.75 H new ATOM 0 HB ILE A 2 -20.577 23.955 15.898 1.00 1.07 H new ATOM 0 HG12 ILE A 2 -22.347 24.150 17.648 1.00 1.35 H new ATOM 0 HG13 ILE A 2 -21.143 22.956 18.091 1.00 1.35 H new ATOM 0 HG21 ILE A 2 -18.728 23.293 17.421 1.00 1.26 H new ATOM 0 HG22 ILE A 2 -18.271 24.691 16.419 1.00 1.26 H new ATOM 0 HG23 ILE A 2 -18.725 24.928 18.123 1.00 1.26 H new ATOM 0 HD11 ILE A 2 -21.671 24.426 20.021 1.00 1.55 H new ATOM 0 HD12 ILE A 2 -19.977 24.642 19.519 1.00 1.55 H new ATOM 0 HD13 ILE A 2 -21.200 25.855 19.069 1.00 1.55 H new ATOM 39 N SER A 3 -18.542 26.996 15.886 1.00 0.70 N ATOM 40 CA SER A 3 -17.545 27.542 14.910 1.00 0.71 C ATOM 41 C SER A 3 -16.841 26.390 14.176 1.00 0.70 C ATOM 42 O SER A 3 -15.670 26.125 14.385 1.00 0.86 O ATOM 43 CB SER A 3 -16.547 28.343 15.756 1.00 0.95 C ATOM 44 OG SER A 3 -16.022 27.513 16.788 1.00 1.21 O ATOM 0 H SER A 3 -18.237 26.993 16.859 1.00 0.70 H new ATOM 0 HA SER A 3 -18.011 28.165 14.147 1.00 0.71 H new ATOM 0 HB2 SER A 3 -15.738 28.715 15.127 1.00 0.95 H new ATOM 0 HB3 SER A 3 -17.039 29.213 16.190 1.00 0.95 H new ATOM 0 HG SER A 3 -15.622 26.711 16.391 1.00 1.21 H new ATOM 50 N SER A 4 -17.555 25.701 13.320 1.00 0.59 N ATOM 51 CA SER A 4 -16.950 24.560 12.566 1.00 0.66 C ATOM 52 C SER A 4 -17.552 24.492 11.152 1.00 0.61 C ATOM 53 O SER A 4 -17.785 25.506 10.521 1.00 0.61 O ATOM 54 CB SER A 4 -17.310 23.312 13.384 1.00 0.73 C ATOM 55 OG SER A 4 -16.876 23.477 14.732 1.00 0.83 O ATOM 0 H SER A 4 -18.537 25.881 13.110 1.00 0.59 H new ATOM 0 HA SER A 4 -15.872 24.659 12.443 1.00 0.66 H new ATOM 0 HB2 SER A 4 -18.387 23.146 13.357 1.00 0.73 H new ATOM 0 HB3 SER A 4 -16.841 22.431 12.946 1.00 0.73 H new ATOM 0 HG SER A 4 -17.109 22.679 15.251 1.00 0.83 H new ATOM 61 N VAL A 5 -17.808 23.309 10.650 1.00 0.65 N ATOM 62 CA VAL A 5 -18.396 23.172 9.283 1.00 0.63 C ATOM 63 C VAL A 5 -19.914 23.415 9.331 1.00 0.55 C ATOM 64 O VAL A 5 -20.464 23.760 10.363 1.00 0.51 O ATOM 65 CB VAL A 5 -18.066 21.728 8.866 1.00 0.75 C ATOM 66 CG1 VAL A 5 -19.094 20.755 9.459 1.00 0.79 C ATOM 67 CG2 VAL A 5 -18.079 21.611 7.340 1.00 0.82 C ATOM 0 H VAL A 5 -17.633 22.427 11.132 1.00 0.65 H new ATOM 0 HA VAL A 5 -17.997 23.897 8.573 1.00 0.63 H new ATOM 0 HB VAL A 5 -17.075 21.475 9.243 1.00 0.75 H new ATOM 0 HG11 VAL A 5 -18.849 19.737 9.156 1.00 0.79 H new ATOM 0 HG12 VAL A 5 -19.075 20.824 10.547 1.00 0.79 H new ATOM 0 HG13 VAL A 5 -20.089 21.011 9.096 1.00 0.79 H new ATOM 0 HG21 VAL A 5 -17.845 20.586 7.052 1.00 0.82 H new ATOM 0 HG22 VAL A 5 -19.067 21.877 6.963 1.00 0.82 H new ATOM 0 HG23 VAL A 5 -17.335 22.286 6.917 1.00 0.82 H new ATOM 77 N CYS A 6 -20.584 23.233 8.216 1.00 0.57 N ATOM 78 CA CYS A 6 -22.076 23.438 8.138 1.00 0.54 C ATOM 79 C CYS A 6 -22.446 24.923 8.267 1.00 0.44 C ATOM 80 O CYS A 6 -23.112 25.476 7.408 1.00 0.41 O ATOM 81 CB CYS A 6 -22.675 22.635 9.299 1.00 0.60 C ATOM 82 SG CYS A 6 -23.892 21.460 8.657 1.00 0.81 S ATOM 0 H CYS A 6 -20.154 22.945 7.337 1.00 0.57 H new ATOM 0 HA CYS A 6 -22.462 23.106 7.174 1.00 0.54 H new ATOM 0 HB2 CYS A 6 -21.887 22.103 9.832 1.00 0.60 H new ATOM 0 HB3 CYS A 6 -23.146 23.308 10.015 1.00 0.60 H new ATOM 0 HG CYS A 6 -24.398 20.778 9.641 1.00 0.81 H new ATOM 88 N VAL A 7 -22.032 25.568 9.331 1.00 0.43 N ATOM 89 CA VAL A 7 -22.369 27.015 9.518 1.00 0.38 C ATOM 90 C VAL A 7 -21.778 27.854 8.374 1.00 0.34 C ATOM 91 O VAL A 7 -20.894 27.415 7.659 1.00 0.37 O ATOM 92 CB VAL A 7 -21.750 27.423 10.863 1.00 0.44 C ATOM 93 CG1 VAL A 7 -22.195 28.843 11.226 1.00 0.47 C ATOM 94 CG2 VAL A 7 -22.210 26.462 11.966 1.00 0.53 C ATOM 0 H VAL A 7 -21.475 25.155 10.079 1.00 0.43 H new ATOM 0 HA VAL A 7 -23.446 27.180 9.511 1.00 0.38 H new ATOM 0 HB VAL A 7 -20.664 27.385 10.775 1.00 0.44 H new ATOM 0 HG11 VAL A 7 -21.754 29.130 12.181 1.00 0.47 H new ATOM 0 HG12 VAL A 7 -21.866 29.536 10.452 1.00 0.47 H new ATOM 0 HG13 VAL A 7 -23.282 28.875 11.304 1.00 0.47 H new ATOM 0 HG21 VAL A 7 -21.766 26.759 12.916 1.00 0.53 H new ATOM 0 HG22 VAL A 7 -23.296 26.495 12.047 1.00 0.53 H new ATOM 0 HG23 VAL A 7 -21.895 25.448 11.720 1.00 0.53 H new ATOM 104 N SER A 8 -22.270 29.059 8.196 1.00 0.31 N ATOM 105 CA SER A 8 -21.762 29.950 7.100 1.00 0.32 C ATOM 106 C SER A 8 -21.805 29.226 5.741 1.00 0.29 C ATOM 107 O SER A 8 -20.998 29.481 4.864 1.00 0.33 O ATOM 108 CB SER A 8 -20.322 30.288 7.493 1.00 0.42 C ATOM 109 OG SER A 8 -19.811 31.280 6.611 1.00 0.49 O ATOM 0 H SER A 8 -23.009 29.467 8.769 1.00 0.31 H new ATOM 0 HA SER A 8 -22.373 30.846 6.989 1.00 0.32 H new ATOM 0 HB2 SER A 8 -20.289 30.648 8.521 1.00 0.42 H new ATOM 0 HB3 SER A 8 -19.702 29.393 7.449 1.00 0.42 H new ATOM 0 HG SER A 8 -20.024 31.036 5.686 1.00 0.49 H new ATOM 115 N SER A 9 -22.741 28.324 5.562 1.00 0.27 N ATOM 116 CA SER A 9 -22.843 27.578 4.269 1.00 0.27 C ATOM 117 C SER A 9 -24.236 26.961 4.118 1.00 0.25 C ATOM 118 O SER A 9 -24.872 27.092 3.089 1.00 0.26 O ATOM 119 CB SER A 9 -21.776 26.484 4.350 1.00 0.37 C ATOM 120 OG SER A 9 -20.585 26.944 3.723 1.00 0.73 O ATOM 0 H SER A 9 -23.441 28.072 6.260 1.00 0.27 H new ATOM 0 HA SER A 9 -22.691 28.229 3.408 1.00 0.27 H new ATOM 0 HB2 SER A 9 -21.578 26.229 5.391 1.00 0.37 H new ATOM 0 HB3 SER A 9 -22.131 25.576 3.862 1.00 0.37 H new ATOM 0 HG SER A 9 -20.431 27.882 3.961 1.00 0.73 H new ATOM 126 N TYR A 10 -24.702 26.284 5.136 1.00 0.27 N ATOM 127 CA TYR A 10 -26.054 25.639 5.082 1.00 0.30 C ATOM 128 C TYR A 10 -27.160 26.652 4.714 1.00 0.27 C ATOM 129 O TYR A 10 -26.944 27.850 4.690 1.00 0.24 O ATOM 130 CB TYR A 10 -26.270 25.043 6.484 1.00 0.35 C ATOM 131 CG TYR A 10 -26.596 26.121 7.497 1.00 0.29 C ATOM 132 CD1 TYR A 10 -25.657 27.111 7.816 1.00 0.37 C ATOM 133 CD2 TYR A 10 -27.840 26.110 8.132 1.00 0.40 C ATOM 134 CE1 TYR A 10 -25.967 28.088 8.764 1.00 0.35 C ATOM 135 CE2 TYR A 10 -28.149 27.086 9.083 1.00 0.44 C ATOM 136 CZ TYR A 10 -27.212 28.074 9.399 1.00 0.33 C ATOM 137 OH TYR A 10 -27.516 29.039 10.335 1.00 0.40 O ATOM 0 H TYR A 10 -24.200 26.148 6.013 1.00 0.27 H new ATOM 0 HA TYR A 10 -26.104 24.875 4.307 1.00 0.30 H new ATOM 0 HB2 TYR A 10 -27.081 24.315 6.451 1.00 0.35 H new ATOM 0 HB3 TYR A 10 -25.373 24.507 6.796 1.00 0.35 H new ATOM 0 HD1 TYR A 10 -24.693 27.118 7.328 1.00 0.37 H new ATOM 0 HD2 TYR A 10 -28.564 25.346 7.888 1.00 0.40 H new ATOM 0 HE1 TYR A 10 -25.245 28.854 9.006 1.00 0.35 H new ATOM 0 HE2 TYR A 10 -29.111 27.077 9.574 1.00 0.44 H new ATOM 0 HH TYR A 10 -27.668 29.896 9.884 1.00 0.40 H new ATOM 147 N ARG A 11 -28.340 26.154 4.411 1.00 0.33 N ATOM 148 CA ARG A 11 -29.495 27.035 4.011 1.00 0.34 C ATOM 149 C ARG A 11 -29.601 28.291 4.886 1.00 0.31 C ATOM 150 O ARG A 11 -29.807 29.386 4.387 1.00 0.33 O ATOM 151 CB ARG A 11 -30.735 26.157 4.197 1.00 0.43 C ATOM 152 CG ARG A 11 -31.491 26.045 2.873 1.00 0.45 C ATOM 153 CD ARG A 11 -32.555 27.146 2.794 1.00 0.48 C ATOM 154 NE ARG A 11 -33.582 26.771 3.813 1.00 0.53 N ATOM 155 CZ ARG A 11 -34.063 27.675 4.618 1.00 0.46 C ATOM 156 NH1 ARG A 11 -35.031 28.450 4.220 1.00 0.63 N ATOM 157 NH2 ARG A 11 -33.580 27.802 5.820 1.00 0.43 N ATOM 0 H ARG A 11 -28.557 25.157 4.424 1.00 0.33 H new ATOM 0 HA ARG A 11 -29.375 27.397 2.990 1.00 0.34 H new ATOM 0 HB2 ARG A 11 -30.442 25.166 4.544 1.00 0.43 H new ATOM 0 HB3 ARG A 11 -31.383 26.584 4.962 1.00 0.43 H new ATOM 0 HG2 ARG A 11 -30.797 26.135 2.037 1.00 0.45 H new ATOM 0 HG3 ARG A 11 -31.961 25.065 2.793 1.00 0.45 H new ATOM 0 HD2 ARG A 11 -32.126 28.125 3.009 1.00 0.48 H new ATOM 0 HD3 ARG A 11 -32.991 27.201 1.797 1.00 0.48 H new ATOM 0 HE ARG A 11 -33.907 25.806 3.878 1.00 0.53 H new ATOM 0 HH11 ARG A 11 -35.411 28.349 3.279 1.00 0.63 H new ATOM 0 HH12 ARG A 11 -35.409 29.158 4.849 1.00 0.63 H new ATOM 0 HH21 ARG A 11 -32.824 27.193 6.133 1.00 0.43 H new ATOM 0 HH22 ARG A 11 -33.958 28.510 6.449 1.00 0.43 H new ATOM 171 N GLY A 12 -29.467 28.147 6.176 1.00 0.30 N ATOM 172 CA GLY A 12 -29.563 29.328 7.088 1.00 0.28 C ATOM 173 C GLY A 12 -28.268 30.147 7.032 1.00 0.26 C ATOM 174 O GLY A 12 -27.678 30.461 8.049 1.00 0.28 O ATOM 0 H GLY A 12 -29.294 27.257 6.643 1.00 0.30 H new ATOM 0 HA2 GLY A 12 -30.409 29.952 6.799 1.00 0.28 H new ATOM 0 HA3 GLY A 12 -29.747 28.994 8.109 1.00 0.28 H new ATOM 178 N ARG A 13 -27.831 30.510 5.851 1.00 0.24 N ATOM 179 CA ARG A 13 -26.577 31.316 5.712 1.00 0.24 C ATOM 180 C ARG A 13 -26.837 32.807 6.006 1.00 0.25 C ATOM 181 O ARG A 13 -26.056 33.661 5.631 1.00 0.29 O ATOM 182 CB ARG A 13 -26.153 31.132 4.252 1.00 0.24 C ATOM 183 CG ARG A 13 -24.924 30.226 4.184 1.00 0.25 C ATOM 184 CD ARG A 13 -23.749 30.996 3.567 1.00 0.27 C ATOM 185 NE ARG A 13 -23.354 30.212 2.358 1.00 0.32 N ATOM 186 CZ ARG A 13 -22.224 30.460 1.756 1.00 0.39 C ATOM 187 NH1 ARG A 13 -21.096 30.227 2.362 1.00 0.38 N ATOM 188 NH2 ARG A 13 -22.226 30.940 0.546 1.00 0.53 N ATOM 0 H ARG A 13 -28.292 30.281 4.971 1.00 0.24 H new ATOM 0 HA ARG A 13 -25.811 30.992 6.416 1.00 0.24 H new ATOM 0 HB2 ARG A 13 -26.971 30.696 3.678 1.00 0.24 H new ATOM 0 HB3 ARG A 13 -25.929 32.100 3.803 1.00 0.24 H new ATOM 0 HG2 ARG A 13 -24.660 29.879 5.183 1.00 0.25 H new ATOM 0 HG3 ARG A 13 -25.145 29.341 3.587 1.00 0.25 H new ATOM 0 HD2 ARG A 13 -24.042 32.011 3.299 1.00 0.27 H new ATOM 0 HD3 ARG A 13 -22.920 31.078 4.270 1.00 0.27 H new ATOM 0 HE ARG A 13 -23.970 29.481 2.002 1.00 0.32 H new ATOM 0 HH11 ARG A 13 -21.095 29.850 3.310 1.00 0.38 H new ATOM 0 HH12 ARG A 13 -20.213 30.422 1.889 1.00 0.38 H new ATOM 0 HH21 ARG A 13 -23.110 31.121 0.071 1.00 0.53 H new ATOM 0 HH22 ARG A 13 -21.343 31.135 0.073 1.00 0.53 H new ATOM 202 N LYS A 14 -27.914 33.123 6.683 1.00 0.25 N ATOM 203 CA LYS A 14 -28.210 34.548 7.010 1.00 0.27 C ATOM 204 C LYS A 14 -27.766 34.814 8.444 1.00 0.31 C ATOM 205 O LYS A 14 -27.058 35.759 8.731 1.00 0.37 O ATOM 206 CB LYS A 14 -29.740 34.747 6.883 1.00 0.29 C ATOM 207 CG LYS A 14 -30.452 33.530 6.266 1.00 0.30 C ATOM 208 CD LYS A 14 -29.959 33.287 4.834 1.00 0.27 C ATOM 209 CE LYS A 14 -31.140 32.884 3.941 1.00 0.34 C ATOM 210 NZ LYS A 14 -31.460 31.475 4.320 1.00 0.31 N ATOM 0 H LYS A 14 -28.602 32.451 7.023 1.00 0.25 H new ATOM 0 HA LYS A 14 -27.688 35.231 6.340 1.00 0.27 H new ATOM 0 HB2 LYS A 14 -30.159 34.945 7.870 1.00 0.29 H new ATOM 0 HB3 LYS A 14 -29.937 35.627 6.270 1.00 0.29 H new ATOM 0 HG2 LYS A 14 -30.267 32.646 6.875 1.00 0.30 H new ATOM 0 HG3 LYS A 14 -31.529 33.695 6.263 1.00 0.30 H new ATOM 0 HD2 LYS A 14 -29.487 34.189 4.444 1.00 0.27 H new ATOM 0 HD3 LYS A 14 -29.202 32.503 4.828 1.00 0.27 H new ATOM 0 HE2 LYS A 14 -31.996 33.539 4.103 1.00 0.34 H new ATOM 0 HE3 LYS A 14 -30.878 32.957 2.886 1.00 0.34 H new ATOM 0 HZ1 LYS A 14 -32.044 31.040 3.578 1.00 0.31 H new ATOM 0 HZ2 LYS A 14 -30.577 30.935 4.427 1.00 0.31 H new ATOM 0 HZ3 LYS A 14 -31.981 31.467 5.220 1.00 0.31 H new HETATM 224 N SEP A 15 -28.177 33.957 9.336 1.00 0.30 N HETATM 225 CA SEP A 15 -27.790 34.100 10.773 1.00 0.35 C HETATM 226 CB SEP A 15 -28.755 35.137 11.358 1.00 0.40 C HETATM 227 OG SEP A 15 -28.011 36.288 11.776 1.00 0.55 O HETATM 228 C SEP A 15 -27.928 32.752 11.491 1.00 0.34 C HETATM 229 O SEP A 15 -26.967 32.226 12.019 1.00 0.39 O HETATM 230 P SEP A 15 -27.285 36.321 13.214 1.00 0.58 P HETATM 231 O1P SEP A 15 -27.088 34.924 13.666 1.00 1.01 O HETATM 232 O2P SEP A 15 -26.127 37.238 13.129 1.00 0.90 O HETATM 233 O3P SEP A 15 -28.400 36.998 14.155 1.00 0.97 O HETATM 0 HB3 SEP A 15 -29.499 35.420 10.613 1.00 0.40 H new HETATM 0 HB2 SEP A 15 -29.296 34.712 12.203 1.00 0.40 H new HETATM 0 HA SEP A 15 -26.753 34.416 10.891 1.00 0.35 H new ATOM 239 N GLY A 16 -29.114 32.188 11.510 1.00 0.35 N ATOM 240 CA GLY A 16 -29.312 30.874 12.189 1.00 0.37 C ATOM 241 C GLY A 16 -29.132 31.042 13.697 1.00 0.36 C ATOM 242 O GLY A 16 -29.709 31.924 14.305 1.00 0.39 O ATOM 0 H GLY A 16 -29.951 32.584 11.083 1.00 0.35 H new ATOM 0 HA2 GLY A 16 -30.308 30.488 11.973 1.00 0.37 H new ATOM 0 HA3 GLY A 16 -28.598 30.145 11.807 1.00 0.37 H new ATOM 246 N ASN A 17 -28.338 30.204 14.306 1.00 0.37 N ATOM 247 CA ASN A 17 -28.123 30.319 15.778 1.00 0.37 C ATOM 248 C ASN A 17 -26.634 30.544 16.081 1.00 0.44 C ATOM 249 O ASN A 17 -25.982 29.723 16.701 1.00 0.54 O ATOM 250 CB ASN A 17 -28.619 28.989 16.358 1.00 0.43 C ATOM 251 CG ASN A 17 -30.032 29.170 16.920 1.00 0.39 C ATOM 252 OD1 ASN A 17 -30.841 29.877 16.353 1.00 0.39 O ATOM 253 ND2 ASN A 17 -30.369 28.556 18.019 1.00 0.48 N ATOM 0 H ASN A 17 -27.830 29.446 13.850 1.00 0.37 H new ATOM 0 HA ASN A 17 -28.655 31.165 16.214 1.00 0.37 H new ATOM 0 HB2 ASN A 17 -28.620 28.221 15.585 1.00 0.43 H new ATOM 0 HB3 ASN A 17 -27.945 28.649 17.144 1.00 0.43 H new ATOM 0 HD21 ASN A 17 -31.308 28.670 18.399 1.00 0.48 H new ATOM 0 HD22 ASN A 17 -29.693 27.961 18.499 1.00 0.48 H new ATOM 260 N LYS A 18 -26.097 31.659 15.647 1.00 0.44 N ATOM 261 CA LYS A 18 -24.650 31.963 15.906 1.00 0.54 C ATOM 262 C LYS A 18 -24.451 32.327 17.387 1.00 0.61 C ATOM 263 O LYS A 18 -25.410 32.408 18.132 1.00 0.63 O ATOM 264 CB LYS A 18 -24.338 33.170 15.006 1.00 0.53 C ATOM 265 CG LYS A 18 -24.060 32.701 13.572 1.00 0.55 C ATOM 266 CD LYS A 18 -23.215 33.752 12.844 1.00 0.50 C ATOM 267 CE LYS A 18 -24.064 35.000 12.579 1.00 0.52 C ATOM 268 NZ LYS A 18 -23.089 36.125 12.481 1.00 0.68 N ATOM 0 H LYS A 18 -26.599 32.375 15.122 1.00 0.44 H new ATOM 0 HA LYS A 18 -23.997 31.116 15.694 1.00 0.54 H new ATOM 0 HB2 LYS A 18 -25.177 33.865 15.013 1.00 0.53 H new ATOM 0 HB3 LYS A 18 -23.474 33.709 15.394 1.00 0.53 H new ATOM 0 HG2 LYS A 18 -23.537 31.745 13.586 1.00 0.55 H new ATOM 0 HG3 LYS A 18 -24.999 32.543 13.041 1.00 0.55 H new ATOM 0 HD2 LYS A 18 -22.344 34.013 13.445 1.00 0.50 H new ATOM 0 HD3 LYS A 18 -22.843 33.346 11.903 1.00 0.50 H new ATOM 0 HE2 LYS A 18 -24.639 34.897 11.659 1.00 0.52 H new ATOM 0 HE3 LYS A 18 -24.779 35.168 13.385 1.00 0.52 H new ATOM 0 HZ1 LYS A 18 -23.600 37.013 12.300 1.00 0.68 H new ATOM 0 HZ2 LYS A 18 -22.561 36.205 13.373 1.00 0.68 H new ATOM 0 HZ3 LYS A 18 -22.426 35.942 11.701 1.00 0.68 H new ATOM 282 N PRO A 19 -23.208 32.544 17.770 1.00 0.70 N ATOM 283 CA PRO A 19 -22.964 32.909 19.197 1.00 0.78 C ATOM 284 C PRO A 19 -23.743 34.180 19.626 1.00 0.71 C ATOM 285 O PRO A 19 -24.067 34.321 20.790 1.00 0.76 O ATOM 286 CB PRO A 19 -21.441 33.055 19.295 1.00 0.91 C ATOM 287 CG PRO A 19 -20.983 33.306 17.904 1.00 0.88 C ATOM 288 CD PRO A 19 -21.941 32.567 17.012 1.00 0.77 C ATOM 0 HA PRO A 19 -23.333 32.154 19.891 1.00 0.78 H new ATOM 0 HB2 PRO A 19 -21.166 33.878 19.955 1.00 0.91 H new ATOM 0 HB3 PRO A 19 -20.984 32.153 19.703 1.00 0.91 H new ATOM 0 HG2 PRO A 19 -20.985 34.373 17.679 1.00 0.88 H new ATOM 0 HG3 PRO A 19 -19.963 32.951 17.759 1.00 0.88 H new ATOM 0 HD2 PRO A 19 -22.061 33.072 16.053 1.00 0.77 H new ATOM 0 HD3 PRO A 19 -21.587 31.558 16.799 1.00 0.77 H new ATOM 296 N PRO A 20 -24.071 35.034 18.675 1.00 0.61 N ATOM 297 CA PRO A 20 -24.882 36.233 19.045 1.00 0.57 C ATOM 298 C PRO A 20 -26.277 36.105 18.428 1.00 0.46 C ATOM 299 O PRO A 20 -26.431 35.627 17.318 1.00 0.42 O ATOM 300 CB PRO A 20 -24.134 37.409 18.436 1.00 0.67 C ATOM 301 CG PRO A 20 -23.378 36.811 17.311 1.00 0.70 C ATOM 302 CD PRO A 20 -22.992 35.434 17.763 1.00 0.70 C ATOM 0 HA PRO A 20 -25.008 36.349 20.121 1.00 0.57 H new ATOM 0 HB2 PRO A 20 -24.820 38.182 18.089 1.00 0.67 H new ATOM 0 HB3 PRO A 20 -23.467 37.876 19.161 1.00 0.67 H new ATOM 0 HG2 PRO A 20 -23.988 36.770 16.409 1.00 0.70 H new ATOM 0 HG3 PRO A 20 -22.496 37.406 17.073 1.00 0.70 H new ATOM 0 HD2 PRO A 20 -22.909 34.748 16.920 1.00 0.70 H new ATOM 0 HD3 PRO A 20 -22.026 35.438 18.268 1.00 0.70 H new HETATM 310 N SEP A 21 -27.292 36.523 19.141 1.00 0.47 N HETATM 311 CA SEP A 21 -28.695 36.419 18.613 1.00 0.42 C HETATM 312 CB SEP A 21 -28.789 37.477 17.510 1.00 0.51 C HETATM 313 OG SEP A 21 -30.124 37.998 17.473 1.00 0.73 O HETATM 314 C SEP A 21 -28.946 35.009 18.048 1.00 0.34 C HETATM 315 O SEP A 21 -29.311 34.840 16.899 1.00 0.34 O HETATM 316 P SEP A 21 -31.005 37.903 16.128 1.00 1.27 P HETATM 317 O1P SEP A 21 -30.361 38.740 15.093 1.00 2.19 O HETATM 318 O2P SEP A 21 -31.281 36.476 15.855 1.00 2.02 O HETATM 319 O3P SEP A 21 -32.383 38.610 16.561 1.00 1.38 O HETATM 0 HB3 SEP A 21 -28.077 38.280 17.698 1.00 0.51 H new HETATM 0 HB2 SEP A 21 -28.529 37.040 16.546 1.00 0.51 H new HETATM 0 HA SEP A 21 -29.443 36.583 19.389 1.00 0.42 H new ATOM 325 N LYS A 22 -28.736 33.996 18.854 1.00 0.37 N ATOM 326 CA LYS A 22 -28.939 32.587 18.381 1.00 0.40 C ATOM 327 C LYS A 22 -30.437 32.236 18.314 1.00 0.36 C ATOM 328 O LYS A 22 -30.924 31.391 19.044 1.00 0.43 O ATOM 329 CB LYS A 22 -28.208 31.712 19.417 1.00 0.51 C ATOM 330 CG LYS A 22 -28.837 31.889 20.807 1.00 0.54 C ATOM 331 CD LYS A 22 -27.769 32.355 21.802 1.00 0.70 C ATOM 332 CE LYS A 22 -28.439 32.784 23.111 1.00 1.08 C ATOM 333 NZ LYS A 22 -27.369 33.476 23.887 1.00 1.25 N ATOM 0 H LYS A 22 -28.431 34.083 19.824 1.00 0.37 H new ATOM 0 HA LYS A 22 -28.552 32.434 17.374 1.00 0.40 H new ATOM 0 HB2 LYS A 22 -28.259 30.665 19.119 1.00 0.51 H new ATOM 0 HB3 LYS A 22 -27.153 31.983 19.451 1.00 0.51 H new ATOM 0 HG2 LYS A 22 -29.647 32.617 20.760 1.00 0.54 H new ATOM 0 HG3 LYS A 22 -29.274 30.948 21.142 1.00 0.54 H new ATOM 0 HD2 LYS A 22 -27.059 31.550 21.992 1.00 0.70 H new ATOM 0 HD3 LYS A 22 -27.204 33.187 21.381 1.00 0.70 H new ATOM 0 HE2 LYS A 22 -29.282 33.449 22.923 1.00 1.08 H new ATOM 0 HE3 LYS A 22 -28.827 31.923 23.656 1.00 1.08 H new ATOM 0 HZ1 LYS A 22 -27.754 33.799 24.798 1.00 1.25 H new ATOM 0 HZ2 LYS A 22 -26.583 32.817 24.058 1.00 1.25 H new ATOM 0 HZ3 LYS A 22 -27.024 34.295 23.347 1.00 1.25 H new ATOM 347 N THR A 23 -31.173 32.884 17.445 1.00 0.30 N ATOM 348 CA THR A 23 -32.641 32.588 17.343 1.00 0.34 C ATOM 349 C THR A 23 -33.148 32.579 15.883 1.00 0.32 C ATOM 350 O THR A 23 -34.280 32.218 15.633 1.00 0.42 O ATOM 351 CB THR A 23 -33.313 33.704 18.153 1.00 0.42 C ATOM 352 OG1 THR A 23 -34.484 33.195 18.775 1.00 0.56 O ATOM 353 CG2 THR A 23 -33.694 34.874 17.242 1.00 0.50 C ATOM 0 H THR A 23 -30.827 33.600 16.806 1.00 0.30 H new ATOM 0 HA THR A 23 -32.871 31.592 17.721 1.00 0.34 H new ATOM 0 HB THR A 23 -32.612 34.059 18.909 1.00 0.42 H new ATOM 0 HG1 THR A 23 -35.075 33.938 19.018 1.00 0.56 H new ATOM 0 HG21 THR A 23 -34.169 35.656 17.834 1.00 0.50 H new ATOM 0 HG22 THR A 23 -32.797 35.273 16.767 1.00 0.50 H new ATOM 0 HG23 THR A 23 -34.387 34.527 16.475 1.00 0.50 H new ATOM 361 N CYS A 24 -32.342 32.975 14.923 1.00 0.24 N ATOM 362 CA CYS A 24 -32.820 32.990 13.498 1.00 0.25 C ATOM 363 C CYS A 24 -33.055 31.567 12.969 1.00 0.29 C ATOM 364 O CYS A 24 -33.955 31.337 12.181 1.00 0.37 O ATOM 365 CB CYS A 24 -31.708 33.675 12.702 1.00 0.31 C ATOM 366 SG CYS A 24 -31.902 35.472 12.813 1.00 0.42 S ATOM 0 H CYS A 24 -31.381 33.286 15.062 1.00 0.24 H new ATOM 0 HA CYS A 24 -33.773 33.512 13.409 1.00 0.25 H new ATOM 0 HB2 CYS A 24 -30.733 33.379 13.091 1.00 0.31 H new ATOM 0 HB3 CYS A 24 -31.745 33.359 11.660 1.00 0.31 H new ATOM 0 HG CYS A 24 -31.655 35.861 14.029 1.00 0.42 H new ATOM 372 N LEU A 25 -32.260 30.612 13.389 1.00 0.33 N ATOM 373 CA LEU A 25 -32.450 29.208 12.901 1.00 0.43 C ATOM 374 C LEU A 25 -33.844 28.698 13.259 1.00 0.47 C ATOM 375 O LEU A 25 -34.409 27.873 12.570 1.00 0.54 O ATOM 376 CB LEU A 25 -31.395 28.372 13.623 1.00 0.49 C ATOM 377 CG LEU A 25 -30.454 27.739 12.597 1.00 0.53 C ATOM 378 CD1 LEU A 25 -29.454 26.838 13.318 1.00 0.64 C ATOM 379 CD2 LEU A 25 -31.266 26.904 11.603 1.00 0.61 C ATOM 0 H LEU A 25 -31.491 30.742 14.046 1.00 0.33 H new ATOM 0 HA LEU A 25 -32.350 29.150 11.817 1.00 0.43 H new ATOM 0 HB2 LEU A 25 -30.829 28.998 14.313 1.00 0.49 H new ATOM 0 HB3 LEU A 25 -31.876 27.596 14.218 1.00 0.49 H new ATOM 0 HG LEU A 25 -29.921 28.523 12.060 1.00 0.53 H new ATOM 0 HD11 LEU A 25 -28.781 26.385 12.590 1.00 0.64 H new ATOM 0 HD12 LEU A 25 -28.875 27.431 14.027 1.00 0.64 H new ATOM 0 HD13 LEU A 25 -29.990 26.054 13.853 1.00 0.64 H new ATOM 0 HD21 LEU A 25 -30.594 26.453 10.872 1.00 0.61 H new ATOM 0 HD22 LEU A 25 -31.800 26.119 12.138 1.00 0.61 H new ATOM 0 HD23 LEU A 25 -31.983 27.545 11.090 1.00 0.61 H new ATOM 391 N LYS A 26 -34.395 29.188 14.335 1.00 0.46 N ATOM 392 CA LYS A 26 -35.760 28.744 14.755 1.00 0.55 C ATOM 393 C LYS A 26 -36.760 28.980 13.618 1.00 0.55 C ATOM 394 O LYS A 26 -37.594 28.145 13.324 1.00 0.68 O ATOM 395 CB LYS A 26 -36.121 29.623 15.952 1.00 0.57 C ATOM 396 CG LYS A 26 -35.511 29.052 17.233 1.00 0.63 C ATOM 397 CD LYS A 26 -35.395 30.165 18.281 1.00 0.62 C ATOM 398 CE LYS A 26 -36.750 30.871 18.447 1.00 0.64 C ATOM 399 NZ LYS A 26 -36.581 32.208 17.800 1.00 0.57 N ATOM 0 H LYS A 26 -33.959 29.879 14.945 1.00 0.46 H new ATOM 0 HA LYS A 26 -35.785 27.683 15.003 1.00 0.55 H new ATOM 0 HB2 LYS A 26 -35.758 30.638 15.789 1.00 0.57 H new ATOM 0 HB3 LYS A 26 -37.205 29.684 16.053 1.00 0.57 H new ATOM 0 HG2 LYS A 26 -36.132 28.241 17.615 1.00 0.63 H new ATOM 0 HG3 LYS A 26 -34.528 28.630 17.024 1.00 0.63 H new ATOM 0 HD2 LYS A 26 -35.074 29.746 19.235 1.00 0.62 H new ATOM 0 HD3 LYS A 26 -34.635 30.885 17.977 1.00 0.62 H new ATOM 0 HE2 LYS A 26 -37.550 30.303 17.972 1.00 0.64 H new ATOM 0 HE3 LYS A 26 -37.013 30.974 19.500 1.00 0.64 H new ATOM 0 HZ1 LYS A 26 -37.320 32.855 18.142 1.00 0.57 H new ATOM 0 HZ2 LYS A 26 -35.645 32.594 18.039 1.00 0.57 H new ATOM 0 HZ3 LYS A 26 -36.660 32.107 16.768 1.00 0.57 H new ATOM 413 N GLU A 27 -36.669 30.118 12.979 1.00 0.47 N ATOM 414 CA GLU A 27 -37.596 30.439 11.851 1.00 0.50 C ATOM 415 C GLU A 27 -37.116 29.754 10.562 1.00 0.49 C ATOM 416 O GLU A 27 -37.908 29.363 9.727 1.00 0.67 O ATOM 417 CB GLU A 27 -37.531 31.965 11.707 1.00 0.51 C ATOM 418 CG GLU A 27 -38.130 32.634 12.955 1.00 0.54 C ATOM 419 CD GLU A 27 -37.026 32.918 13.982 1.00 0.53 C ATOM 420 OE1 GLU A 27 -36.093 33.631 13.645 1.00 0.59 O ATOM 421 OE2 GLU A 27 -37.132 32.415 15.090 1.00 0.69 O ATOM 0 H GLU A 27 -35.986 30.845 13.192 1.00 0.47 H new ATOM 0 HA GLU A 27 -38.612 30.091 12.037 1.00 0.50 H new ATOM 0 HB2 GLU A 27 -36.497 32.283 11.574 1.00 0.51 H new ATOM 0 HB3 GLU A 27 -38.078 32.279 10.818 1.00 0.51 H new ATOM 0 HG2 GLU A 27 -38.626 33.564 12.676 1.00 0.54 H new ATOM 0 HG3 GLU A 27 -38.889 31.987 13.395 1.00 0.54 H new ATOM 428 N GLU A 28 -35.822 29.609 10.398 1.00 0.46 N ATOM 429 CA GLU A 28 -35.281 28.950 9.167 1.00 0.46 C ATOM 430 C GLU A 28 -35.469 27.428 9.242 1.00 0.53 C ATOM 431 O GLU A 28 -35.995 26.818 8.330 1.00 0.56 O ATOM 432 CB GLU A 28 -33.792 29.311 9.144 1.00 0.41 C ATOM 433 CG GLU A 28 -33.625 30.765 8.681 1.00 0.35 C ATOM 434 CD GLU A 28 -33.376 30.801 7.172 1.00 0.26 C ATOM 435 OE1 GLU A 28 -34.269 30.422 6.431 1.00 0.39 O ATOM 436 OE2 GLU A 28 -32.294 31.205 6.782 1.00 0.31 O ATOM 0 H GLU A 28 -35.116 29.920 11.066 1.00 0.46 H new ATOM 0 HA GLU A 28 -35.795 29.283 8.265 1.00 0.46 H new ATOM 0 HB2 GLU A 28 -33.360 29.182 10.137 1.00 0.41 H new ATOM 0 HB3 GLU A 28 -33.255 28.641 8.473 1.00 0.41 H new ATOM 0 HG2 GLU A 28 -34.519 31.339 8.926 1.00 0.35 H new ATOM 0 HG3 GLU A 28 -32.792 31.231 9.208 1.00 0.35 H new ATOM 443 N MET A 29 -35.042 26.815 10.327 1.00 0.58 N ATOM 444 CA MET A 29 -35.185 25.329 10.487 1.00 0.68 C ATOM 445 C MET A 29 -34.518 24.577 9.321 1.00 0.62 C ATOM 446 O MET A 29 -34.918 23.482 8.971 1.00 0.70 O ATOM 447 CB MET A 29 -36.696 25.072 10.512 1.00 0.77 C ATOM 448 CG MET A 29 -37.004 23.890 11.436 1.00 1.00 C ATOM 449 SD MET A 29 -37.850 24.488 12.921 1.00 1.26 S ATOM 450 CE MET A 29 -36.406 25.220 13.731 1.00 2.02 C ATOM 0 H MET A 29 -34.597 27.287 11.114 1.00 0.58 H new ATOM 0 HA MET A 29 -34.696 24.972 11.394 1.00 0.68 H new ATOM 0 HB2 MET A 29 -37.220 25.963 10.858 1.00 0.77 H new ATOM 0 HB3 MET A 29 -37.055 24.862 9.505 1.00 0.77 H new ATOM 0 HG2 MET A 29 -37.628 23.162 10.917 1.00 1.00 H new ATOM 0 HG3 MET A 29 -36.081 23.380 11.711 1.00 1.00 H new ATOM 0 HE1 MET A 29 -36.673 25.528 14.742 1.00 2.02 H new ATOM 0 HE2 MET A 29 -35.603 24.485 13.776 1.00 2.02 H new ATOM 0 HE3 MET A 29 -36.072 26.088 13.163 1.00 2.02 H new ATOM 460 N ALA A 30 -33.502 25.155 8.725 1.00 0.58 N ATOM 461 CA ALA A 30 -32.802 24.483 7.585 1.00 0.58 C ATOM 462 C ALA A 30 -31.522 25.247 7.222 1.00 0.64 C ATOM 463 O ALA A 30 -30.535 24.598 6.923 1.00 0.84 O ATOM 464 CB ALA A 30 -33.799 24.525 6.423 1.00 0.58 C ATOM 465 OXT ALA A 30 -31.552 26.470 7.246 1.00 0.76 O ATOM 0 H ALA A 30 -33.126 26.068 8.981 1.00 0.58 H new ATOM 0 HA ALA A 30 -32.505 23.463 7.830 1.00 0.58 H new ATOM 0 HB1 ALA A 30 -33.357 24.050 5.547 1.00 0.58 H new ATOM 0 HB2 ALA A 30 -34.708 23.994 6.704 1.00 0.58 H new ATOM 0 HB3 ALA A 30 -34.042 25.562 6.189 1.00 0.58 H new TER 471 ALA A 30