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 3 SER OG : rot -126:sc= 1.12 USER MOD Set 1.2: A 8 SER OG : rot -35:sc= 1.91 USER MOD Set 2.1: A 1 MET N :NH3+ 159:sc= 1.17 (180deg=0) USER MOD Set 2.2: A 4 SER OG : rot -140:sc= 0.72 USER MOD Single : A 1 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 6 CYS SG : rot 96:sc= 0 USER MOD Single : A 9 SER OG : rot -50:sc= 0.903 USER MOD Single : A 10 TYR OH : rot 52:sc= 0.895 USER MOD Single : A 14 LYS NZ :NH3+ -143:sc= 1.21 (180deg=0.837) USER MOD Single : A 17 ASN : amide:sc= -1.86 K(o=-1.9,f=-8.1!) USER MOD Single : A 18 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 22 LYS NZ :NH3+ 168:sc= 1.1 (180deg=1.01) USER MOD Single : A 23 THR OG1 : rot 180:sc= 0 USER MOD Single : A 24 CYS SG : rot 180:sc= -1.09! USER MOD Single : A 26 LYS NZ :NH3+ -141:sc= 1.95 (180deg=-2.43) USER MOD Single : A 29 MET CE :methyl 162:sc= -0.402 (180deg=-0.482) USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 1 -30.076 11.032 10.772 1.00 0.60 N ATOM 2 CA MET A 1 -29.825 10.817 9.314 1.00 0.53 C ATOM 3 C MET A 1 -28.488 11.454 8.905 1.00 0.42 C ATOM 4 O MET A 1 -27.726 11.903 9.740 1.00 0.45 O ATOM 5 CB MET A 1 -30.996 11.507 8.601 1.00 0.62 C ATOM 6 CG MET A 1 -31.828 10.465 7.849 1.00 0.80 C ATOM 7 SD MET A 1 -32.686 9.403 9.039 1.00 1.43 S ATOM 8 CE MET A 1 -34.364 9.672 8.417 1.00 2.15 C ATOM 0 H1 MET A 1 -31.092 10.930 10.968 1.00 0.60 H new ATOM 0 H2 MET A 1 -29.545 10.328 11.323 1.00 0.60 H new ATOM 0 H3 MET A 1 -29.766 11.988 11.040 1.00 0.60 H new ATOM 0 HA MET A 1 -29.761 9.760 9.057 1.00 0.53 H new ATOM 0 HB2 MET A 1 -31.619 12.029 9.327 1.00 0.62 H new ATOM 0 HB3 MET A 1 -30.620 12.257 7.905 1.00 0.62 H new ATOM 0 HG2 MET A 1 -32.551 10.960 7.201 1.00 0.80 H new ATOM 0 HG3 MET A 1 -31.184 9.864 7.208 1.00 0.80 H new ATOM 0 HE1 MET A 1 -35.071 9.099 9.017 1.00 2.15 H new ATOM 0 HE2 MET A 1 -34.610 10.732 8.480 1.00 2.15 H new ATOM 0 HE3 MET A 1 -34.423 9.347 7.378 1.00 2.15 H new ATOM 20 N ILE A 2 -28.203 11.500 7.625 1.00 0.42 N ATOM 21 CA ILE A 2 -26.918 12.116 7.163 1.00 0.43 C ATOM 22 C ILE A 2 -26.950 13.628 7.427 1.00 0.37 C ATOM 23 O ILE A 2 -27.842 14.324 6.980 1.00 0.44 O ATOM 24 CB ILE A 2 -26.838 11.813 5.655 1.00 0.58 C ATOM 25 CG1 ILE A 2 -26.273 10.399 5.439 1.00 0.71 C ATOM 26 CG2 ILE A 2 -25.927 12.833 4.957 1.00 0.68 C ATOM 27 CD1 ILE A 2 -24.862 10.299 6.030 1.00 0.86 C ATOM 0 H ILE A 2 -28.802 11.139 6.883 1.00 0.42 H new ATOM 0 HA ILE A 2 -26.049 11.720 7.687 1.00 0.43 H new ATOM 0 HB ILE A 2 -27.840 11.877 5.231 1.00 0.58 H new ATOM 0 HG12 ILE A 2 -26.925 9.663 5.909 1.00 0.71 H new ATOM 0 HG13 ILE A 2 -26.247 10.168 4.374 1.00 0.71 H new ATOM 0 HG21 ILE A 2 -25.878 12.608 3.892 1.00 0.68 H new ATOM 0 HG22 ILE A 2 -26.329 13.836 5.098 1.00 0.68 H new ATOM 0 HG23 ILE A 2 -24.926 12.780 5.385 1.00 0.68 H new ATOM 0 HD11 ILE A 2 -24.472 9.294 5.872 1.00 0.86 H new ATOM 0 HD12 ILE A 2 -24.210 11.023 5.540 1.00 0.86 H new ATOM 0 HD13 ILE A 2 -24.899 10.509 7.099 1.00 0.86 H new ATOM 39 N SER A 3 -25.984 14.132 8.161 1.00 0.38 N ATOM 40 CA SER A 3 -25.941 15.598 8.477 1.00 0.37 C ATOM 41 C SER A 3 -27.242 16.036 9.174 1.00 0.32 C ATOM 42 O SER A 3 -27.853 17.026 8.812 1.00 0.39 O ATOM 43 CB SER A 3 -25.776 16.300 7.125 1.00 0.46 C ATOM 44 OG SER A 3 -24.576 17.065 7.141 1.00 0.56 O ATOM 0 H SER A 3 -25.218 13.587 8.557 1.00 0.38 H new ATOM 0 HA SER A 3 -25.127 15.847 9.157 1.00 0.37 H new ATOM 0 HB2 SER A 3 -25.742 15.565 6.321 1.00 0.46 H new ATOM 0 HB3 SER A 3 -26.632 16.947 6.930 1.00 0.46 H new ATOM 0 HG SER A 3 -24.776 17.992 6.894 1.00 0.56 H new ATOM 50 N SER A 4 -27.662 15.303 10.178 1.00 0.31 N ATOM 51 CA SER A 4 -28.920 15.665 10.911 1.00 0.35 C ATOM 52 C SER A 4 -28.667 16.855 11.847 1.00 0.34 C ATOM 53 O SER A 4 -28.666 16.720 13.056 1.00 0.43 O ATOM 54 CB SER A 4 -29.287 14.418 11.721 1.00 0.45 C ATOM 55 OG SER A 4 -30.207 13.622 10.979 1.00 0.55 O ATOM 0 H SER A 4 -27.188 14.468 10.523 1.00 0.31 H new ATOM 0 HA SER A 4 -29.719 15.958 10.231 1.00 0.35 H new ATOM 0 HB2 SER A 4 -28.390 13.841 11.946 1.00 0.45 H new ATOM 0 HB3 SER A 4 -29.728 14.708 12.675 1.00 0.45 H new ATOM 0 HG SER A 4 -30.888 13.260 11.583 1.00 0.55 H new ATOM 61 N VAL A 5 -28.447 18.019 11.293 1.00 0.28 N ATOM 62 CA VAL A 5 -28.186 19.223 12.138 1.00 0.29 C ATOM 63 C VAL A 5 -28.908 20.435 11.539 1.00 0.25 C ATOM 64 O VAL A 5 -29.129 20.507 10.344 1.00 0.31 O ATOM 65 CB VAL A 5 -26.660 19.440 12.114 1.00 0.32 C ATOM 66 CG1 VAL A 5 -26.204 19.969 13.473 1.00 0.44 C ATOM 67 CG2 VAL A 5 -25.921 18.122 11.829 1.00 0.41 C ATOM 0 H VAL A 5 -28.437 18.188 10.287 1.00 0.28 H new ATOM 0 HA VAL A 5 -28.547 19.091 13.158 1.00 0.29 H new ATOM 0 HB VAL A 5 -26.429 20.155 11.324 1.00 0.32 H new ATOM 0 HG11 VAL A 5 -25.125 20.124 13.460 1.00 0.44 H new ATOM 0 HG12 VAL A 5 -26.704 20.915 13.682 1.00 0.44 H new ATOM 0 HG13 VAL A 5 -26.457 19.246 14.248 1.00 0.44 H new ATOM 0 HG21 VAL A 5 -24.846 18.303 11.817 1.00 0.41 H new ATOM 0 HG22 VAL A 5 -26.159 17.396 12.607 1.00 0.41 H new ATOM 0 HG23 VAL A 5 -26.234 17.732 10.861 1.00 0.41 H new ATOM 77 N CYS A 6 -29.280 21.384 12.359 1.00 0.26 N ATOM 78 CA CYS A 6 -29.993 22.596 11.839 1.00 0.27 C ATOM 79 C CYS A 6 -29.122 23.341 10.822 1.00 0.24 C ATOM 80 O CYS A 6 -29.599 23.776 9.793 1.00 0.29 O ATOM 81 CB CYS A 6 -30.246 23.480 13.061 1.00 0.31 C ATOM 82 SG CYS A 6 -31.496 22.710 14.121 1.00 0.43 S ATOM 0 H CYS A 6 -29.122 21.375 13.367 1.00 0.26 H new ATOM 0 HA CYS A 6 -30.919 22.326 11.331 1.00 0.27 H new ATOM 0 HB2 CYS A 6 -29.320 23.621 13.618 1.00 0.31 H new ATOM 0 HB3 CYS A 6 -30.582 24.468 12.745 1.00 0.31 H new ATOM 0 HG CYS A 6 -30.909 22.027 15.059 1.00 0.43 H new ATOM 88 N VAL A 7 -27.852 23.497 11.106 1.00 0.23 N ATOM 89 CA VAL A 7 -26.958 24.220 10.153 1.00 0.25 C ATOM 90 C VAL A 7 -26.481 23.264 9.047 1.00 0.23 C ATOM 91 O VAL A 7 -27.116 23.141 8.019 1.00 0.26 O ATOM 92 CB VAL A 7 -25.791 24.742 11.008 1.00 0.29 C ATOM 93 CG1 VAL A 7 -24.755 25.430 10.113 1.00 0.36 C ATOM 94 CG2 VAL A 7 -26.319 25.758 12.026 1.00 0.35 C ATOM 0 H VAL A 7 -27.399 23.156 11.954 1.00 0.23 H new ATOM 0 HA VAL A 7 -27.462 25.042 9.644 1.00 0.25 H new ATOM 0 HB VAL A 7 -25.327 23.902 11.525 1.00 0.29 H new ATOM 0 HG11 VAL A 7 -23.932 25.797 10.726 1.00 0.36 H new ATOM 0 HG12 VAL A 7 -24.374 24.716 9.383 1.00 0.36 H new ATOM 0 HG13 VAL A 7 -25.222 26.267 9.593 1.00 0.36 H new ATOM 0 HG21 VAL A 7 -25.493 26.129 12.632 1.00 0.35 H new ATOM 0 HG22 VAL A 7 -26.785 26.591 11.500 1.00 0.35 H new ATOM 0 HG23 VAL A 7 -27.055 25.278 12.671 1.00 0.35 H new ATOM 104 N SER A 8 -25.373 22.588 9.249 1.00 0.26 N ATOM 105 CA SER A 8 -24.844 21.635 8.213 1.00 0.28 C ATOM 106 C SER A 8 -24.827 22.279 6.810 1.00 0.25 C ATOM 107 O SER A 8 -24.965 21.599 5.809 1.00 0.27 O ATOM 108 CB SER A 8 -25.802 20.440 8.252 1.00 0.33 C ATOM 109 OG SER A 8 -25.361 19.445 7.332 1.00 0.38 O ATOM 0 H SER A 8 -24.806 22.655 10.094 1.00 0.26 H new ATOM 0 HA SER A 8 -23.814 21.346 8.420 1.00 0.28 H new ATOM 0 HB2 SER A 8 -25.843 20.026 9.260 1.00 0.33 H new ATOM 0 HB3 SER A 8 -26.812 20.762 7.999 1.00 0.33 H new ATOM 0 HG SER A 8 -24.976 19.878 6.542 1.00 0.38 H new ATOM 115 N SER A 9 -24.663 23.585 6.733 1.00 0.22 N ATOM 116 CA SER A 9 -24.638 24.289 5.404 1.00 0.21 C ATOM 117 C SER A 9 -25.974 24.120 4.663 1.00 0.19 C ATOM 118 O SER A 9 -26.039 24.223 3.452 1.00 0.23 O ATOM 119 CB SER A 9 -23.503 23.635 4.621 1.00 0.26 C ATOM 120 OG SER A 9 -23.035 24.540 3.627 1.00 0.30 O ATOM 0 H SER A 9 -24.545 24.197 7.541 1.00 0.22 H new ATOM 0 HA SER A 9 -24.487 25.362 5.523 1.00 0.21 H new ATOM 0 HB2 SER A 9 -22.690 23.364 5.295 1.00 0.26 H new ATOM 0 HB3 SER A 9 -23.851 22.713 4.155 1.00 0.26 H new ATOM 0 HG SER A 9 -23.796 24.889 3.118 1.00 0.30 H new ATOM 126 N TYR A 10 -27.032 23.856 5.385 1.00 0.20 N ATOM 127 CA TYR A 10 -28.373 23.668 4.745 1.00 0.22 C ATOM 128 C TYR A 10 -28.842 24.935 4.001 1.00 0.21 C ATOM 129 O TYR A 10 -28.260 25.999 4.117 1.00 0.21 O ATOM 130 CB TYR A 10 -29.323 23.293 5.895 1.00 0.24 C ATOM 131 CG TYR A 10 -29.684 24.490 6.759 1.00 0.23 C ATOM 132 CD1 TYR A 10 -28.718 25.438 7.133 1.00 0.25 C ATOM 133 CD2 TYR A 10 -31.000 24.624 7.211 1.00 0.31 C ATOM 134 CE1 TYR A 10 -29.076 26.512 7.953 1.00 0.28 C ATOM 135 CE2 TYR A 10 -31.357 25.701 8.026 1.00 0.33 C ATOM 136 CZ TYR A 10 -30.396 26.644 8.400 1.00 0.29 C ATOM 137 OH TYR A 10 -30.749 27.706 9.209 1.00 0.35 O ATOM 0 H TYR A 10 -27.026 23.761 6.401 1.00 0.20 H new ATOM 0 HA TYR A 10 -28.344 22.892 3.980 1.00 0.22 H new ATOM 0 HB2 TYR A 10 -30.233 22.857 5.484 1.00 0.24 H new ATOM 0 HB3 TYR A 10 -28.855 22.528 6.515 1.00 0.24 H new ATOM 0 HD1 TYR A 10 -27.700 25.337 6.788 1.00 0.25 H new ATOM 0 HD2 TYR A 10 -31.743 23.893 6.929 1.00 0.31 H new ATOM 0 HE1 TYR A 10 -28.333 27.241 8.242 1.00 0.28 H new ATOM 0 HE2 TYR A 10 -32.376 25.805 8.367 1.00 0.33 H new ATOM 0 HH TYR A 10 -30.458 28.545 8.794 1.00 0.35 H new ATOM 147 N ARG A 11 -29.888 24.804 3.218 1.00 0.25 N ATOM 148 CA ARG A 11 -30.418 25.965 2.423 1.00 0.26 C ATOM 149 C ARG A 11 -30.798 27.153 3.322 1.00 0.24 C ATOM 150 O ARG A 11 -30.804 28.290 2.881 1.00 0.27 O ATOM 151 CB ARG A 11 -31.659 25.423 1.705 1.00 0.32 C ATOM 152 CG ARG A 11 -31.232 24.452 0.598 1.00 0.37 C ATOM 153 CD ARG A 11 -31.211 25.180 -0.750 1.00 0.46 C ATOM 154 NE ARG A 11 -32.116 24.384 -1.633 1.00 0.55 N ATOM 155 CZ ARG A 11 -31.637 23.768 -2.676 1.00 0.68 C ATOM 156 NH1 ARG A 11 -31.181 22.555 -2.561 1.00 0.99 N ATOM 157 NH2 ARG A 11 -31.618 24.367 -3.831 1.00 0.88 N ATOM 0 H ARG A 11 -30.404 23.933 3.093 1.00 0.25 H new ATOM 0 HA ARG A 11 -29.664 26.343 1.733 1.00 0.26 H new ATOM 0 HB2 ARG A 11 -32.310 24.915 2.417 1.00 0.32 H new ATOM 0 HB3 ARG A 11 -32.233 26.246 1.279 1.00 0.32 H new ATOM 0 HG2 ARG A 11 -30.245 24.046 0.818 1.00 0.37 H new ATOM 0 HG3 ARG A 11 -31.921 23.608 0.556 1.00 0.37 H new ATOM 0 HD2 ARG A 11 -31.561 26.207 -0.649 1.00 0.46 H new ATOM 0 HD3 ARG A 11 -30.201 25.226 -1.158 1.00 0.46 H new ATOM 0 HE ARG A 11 -33.111 24.323 -1.419 1.00 0.55 H new ATOM 0 HH11 ARG A 11 -31.199 22.087 -1.655 1.00 0.99 H new ATOM 0 HH12 ARG A 11 -30.806 22.072 -3.377 1.00 0.99 H new ATOM 0 HH21 ARG A 11 -31.978 25.317 -3.919 1.00 0.88 H new ATOM 0 HH22 ARG A 11 -31.243 23.886 -4.649 1.00 0.88 H new ATOM 171 N GLY A 12 -31.112 26.908 4.571 1.00 0.24 N ATOM 172 CA GLY A 12 -31.488 28.030 5.486 1.00 0.25 C ATOM 173 C GLY A 12 -30.235 28.676 6.097 1.00 0.22 C ATOM 174 O GLY A 12 -30.292 29.253 7.168 1.00 0.26 O ATOM 0 H GLY A 12 -31.124 25.981 4.996 1.00 0.24 H new ATOM 0 HA2 GLY A 12 -32.058 28.779 4.936 1.00 0.25 H new ATOM 0 HA3 GLY A 12 -32.135 27.657 6.280 1.00 0.25 H new ATOM 178 N ARG A 13 -29.109 28.608 5.421 1.00 0.20 N ATOM 179 CA ARG A 13 -27.860 29.234 5.957 1.00 0.22 C ATOM 180 C ARG A 13 -27.921 30.768 5.829 1.00 0.22 C ATOM 181 O ARG A 13 -26.945 31.452 6.072 1.00 0.30 O ATOM 182 CB ARG A 13 -26.728 28.676 5.084 1.00 0.26 C ATOM 183 CG ARG A 13 -26.077 27.477 5.782 1.00 0.28 C ATOM 184 CD ARG A 13 -24.590 27.761 6.020 1.00 0.32 C ATOM 185 NE ARG A 13 -23.937 27.601 4.683 1.00 0.36 N ATOM 186 CZ ARG A 13 -22.646 27.750 4.561 1.00 0.44 C ATOM 187 NH1 ARG A 13 -22.092 28.895 4.839 1.00 0.62 N ATOM 188 NH2 ARG A 13 -21.913 26.753 4.157 1.00 0.45 N ATOM 0 H ARG A 13 -29.004 28.144 4.519 1.00 0.20 H new ATOM 0 HA ARG A 13 -27.717 29.010 7.014 1.00 0.22 H new ATOM 0 HB2 ARG A 13 -27.120 28.374 4.113 1.00 0.26 H new ATOM 0 HB3 ARG A 13 -25.983 29.450 4.900 1.00 0.26 H new ATOM 0 HG2 ARG A 13 -26.576 27.282 6.731 1.00 0.28 H new ATOM 0 HG3 ARG A 13 -26.193 26.582 5.171 1.00 0.28 H new ATOM 0 HD2 ARG A 13 -24.440 28.767 6.413 1.00 0.32 H new ATOM 0 HD3 ARG A 13 -24.169 27.068 6.748 1.00 0.32 H new ATOM 0 HE ARG A 13 -24.502 27.375 3.865 1.00 0.36 H new ATOM 0 HH11 ARG A 13 -22.667 29.677 5.153 1.00 0.62 H new ATOM 0 HH12 ARG A 13 -21.083 29.010 4.743 1.00 0.62 H new ATOM 0 HH21 ARG A 13 -22.348 25.857 3.936 1.00 0.45 H new ATOM 0 HH22 ARG A 13 -20.904 26.868 4.061 1.00 0.45 H new ATOM 202 N LYS A 14 -29.060 31.312 5.460 1.00 0.21 N ATOM 203 CA LYS A 14 -29.186 32.796 5.329 1.00 0.26 C ATOM 204 C LYS A 14 -29.024 33.433 6.706 1.00 0.30 C ATOM 205 O LYS A 14 -28.447 34.493 6.857 1.00 0.37 O ATOM 206 CB LYS A 14 -30.610 33.067 4.803 1.00 0.28 C ATOM 207 CG LYS A 14 -31.045 32.040 3.741 1.00 0.29 C ATOM 208 CD LYS A 14 -29.883 31.706 2.796 1.00 0.28 C ATOM 209 CE LYS A 14 -30.403 31.574 1.358 1.00 0.36 C ATOM 210 NZ LYS A 14 -31.345 30.412 1.377 1.00 0.36 N ATOM 0 H LYS A 14 -29.908 30.788 5.244 1.00 0.21 H new ATOM 0 HA LYS A 14 -28.430 33.208 4.660 1.00 0.26 H new ATOM 0 HB2 LYS A 14 -31.313 33.045 5.636 1.00 0.28 H new ATOM 0 HB3 LYS A 14 -30.653 34.069 4.376 1.00 0.28 H new ATOM 0 HG2 LYS A 14 -31.395 31.131 4.230 1.00 0.29 H new ATOM 0 HG3 LYS A 14 -31.883 32.436 3.168 1.00 0.29 H new ATOM 0 HD2 LYS A 14 -29.124 32.487 2.848 1.00 0.28 H new ATOM 0 HD3 LYS A 14 -29.406 30.777 3.106 1.00 0.28 H new ATOM 0 HE2 LYS A 14 -30.910 32.485 1.039 1.00 0.36 H new ATOM 0 HE3 LYS A 14 -29.584 31.404 0.659 1.00 0.36 H new ATOM 0 HZ1 LYS A 14 -31.255 29.878 0.489 1.00 0.36 H new ATOM 0 HZ2 LYS A 14 -31.115 29.792 2.179 1.00 0.36 H new ATOM 0 HZ3 LYS A 14 -32.321 30.758 1.476 1.00 0.36 H new HETATM 224 N SEP A 15 -29.543 32.777 7.705 1.00 0.32 N HETATM 225 CA SEP A 15 -29.448 33.304 9.099 1.00 0.40 C HETATM 226 CB SEP A 15 -30.878 33.226 9.645 1.00 0.55 C HETATM 227 OG SEP A 15 -31.731 34.059 8.849 1.00 0.74 O HETATM 228 C SEP A 15 -28.469 32.452 9.925 1.00 0.29 C HETATM 229 O SEP A 15 -27.298 32.768 10.007 1.00 0.35 O HETATM 230 P SEP A 15 -31.894 35.625 9.186 1.00 1.30 P HETATM 231 O1P SEP A 15 -32.902 35.764 10.259 1.00 1.58 O HETATM 232 O2P SEP A 15 -30.544 36.206 9.363 1.00 1.99 O HETATM 233 O3P SEP A 15 -32.523 36.212 7.827 1.00 1.51 O HETATM 0 HB3 SEP A 15 -31.233 32.196 9.624 1.00 0.55 H new HETATM 0 HB2 SEP A 15 -30.901 33.550 10.686 1.00 0.55 H new HETATM 0 HA SEP A 15 -29.065 34.323 9.142 1.00 0.40 H new HETATM 0 H SEP A 15 -30.443 32.468 7.337 1.00 0.32 H new ATOM 239 N GLY A 16 -28.925 31.379 10.534 1.00 0.30 N ATOM 240 CA GLY A 16 -27.998 30.528 11.342 1.00 0.33 C ATOM 241 C GLY A 16 -27.849 31.119 12.747 1.00 0.29 C ATOM 242 O GLY A 16 -27.594 32.297 12.914 1.00 0.37 O ATOM 0 H GLY A 16 -29.893 31.060 10.505 1.00 0.30 H new ATOM 0 HA2 GLY A 16 -28.384 29.510 11.404 1.00 0.33 H new ATOM 0 HA3 GLY A 16 -27.024 30.471 10.856 1.00 0.33 H new ATOM 246 N ASN A 17 -28.011 30.308 13.762 1.00 0.23 N ATOM 247 CA ASN A 17 -27.884 30.819 15.163 1.00 0.21 C ATOM 248 C ASN A 17 -26.410 31.050 15.523 1.00 0.21 C ATOM 249 O ASN A 17 -25.677 30.124 15.819 1.00 0.28 O ATOM 250 CB ASN A 17 -28.493 29.724 16.045 1.00 0.26 C ATOM 251 CG ASN A 17 -29.838 30.196 16.602 1.00 0.26 C ATOM 252 OD1 ASN A 17 -30.513 30.999 15.992 1.00 0.30 O ATOM 253 ND2 ASN A 17 -30.260 29.730 17.740 1.00 0.32 N ATOM 0 H ASN A 17 -28.226 29.314 13.682 1.00 0.23 H new ATOM 0 HA ASN A 17 -28.389 31.776 15.296 1.00 0.21 H new ATOM 0 HB2 ASN A 17 -28.629 28.811 15.465 1.00 0.26 H new ATOM 0 HB3 ASN A 17 -27.814 29.484 16.863 1.00 0.26 H new ATOM 0 HD21 ASN A 17 -31.156 30.039 18.117 1.00 0.32 H new ATOM 0 HD22 ASN A 17 -29.695 29.055 18.256 1.00 0.32 H new ATOM 260 N LYS A 18 -25.977 32.286 15.504 1.00 0.24 N ATOM 261 CA LYS A 18 -24.555 32.598 15.851 1.00 0.28 C ATOM 262 C LYS A 18 -24.358 32.536 17.375 1.00 0.28 C ATOM 263 O LYS A 18 -25.309 32.342 18.112 1.00 0.31 O ATOM 264 CB LYS A 18 -24.329 34.024 15.326 1.00 0.32 C ATOM 265 CG LYS A 18 -24.116 33.988 13.808 1.00 0.43 C ATOM 266 CD LYS A 18 -22.651 34.300 13.483 1.00 0.57 C ATOM 267 CE LYS A 18 -22.429 35.816 13.506 1.00 0.70 C ATOM 268 NZ LYS A 18 -22.392 36.227 12.070 1.00 0.91 N ATOM 0 H LYS A 18 -26.549 33.095 15.262 1.00 0.24 H new ATOM 0 HA LYS A 18 -23.851 31.889 15.416 1.00 0.28 H new ATOM 0 HB2 LYS A 18 -25.187 34.651 15.568 1.00 0.32 H new ATOM 0 HB3 LYS A 18 -23.462 34.468 15.814 1.00 0.32 H new ATOM 0 HG2 LYS A 18 -24.384 33.007 13.417 1.00 0.43 H new ATOM 0 HG3 LYS A 18 -24.769 34.714 13.322 1.00 0.43 H new ATOM 0 HD2 LYS A 18 -21.996 33.816 14.208 1.00 0.57 H new ATOM 0 HD3 LYS A 18 -22.393 33.900 12.503 1.00 0.57 H new ATOM 0 HE2 LYS A 18 -23.232 36.324 14.041 1.00 0.70 H new ATOM 0 HE3 LYS A 18 -21.498 36.070 14.013 1.00 0.70 H new ATOM 0 HZ1 LYS A 18 -22.243 37.254 12.007 1.00 0.91 H new ATOM 0 HZ2 LYS A 18 -21.614 35.734 11.588 1.00 0.91 H new ATOM 0 HZ3 LYS A 18 -23.294 35.979 11.615 1.00 0.91 H new ATOM 282 N PRO A 19 -23.125 32.702 17.804 1.00 0.32 N ATOM 283 CA PRO A 19 -22.870 32.653 19.273 1.00 0.35 C ATOM 284 C PRO A 19 -23.657 33.735 20.056 1.00 0.33 C ATOM 285 O PRO A 19 -23.912 33.556 21.234 1.00 0.38 O ATOM 286 CB PRO A 19 -21.348 32.795 19.396 1.00 0.40 C ATOM 287 CG PRO A 19 -20.911 33.444 18.131 1.00 0.39 C ATOM 288 CD PRO A 19 -21.875 32.989 17.071 1.00 0.37 C ATOM 0 HA PRO A 19 -23.224 31.725 19.723 1.00 0.35 H new ATOM 0 HB2 PRO A 19 -21.078 33.400 20.262 1.00 0.40 H new ATOM 0 HB3 PRO A 19 -20.871 31.823 19.525 1.00 0.40 H new ATOM 0 HG2 PRO A 19 -20.922 34.530 18.227 1.00 0.39 H new ATOM 0 HG3 PRO A 19 -19.890 33.156 17.878 1.00 0.39 H new ATOM 0 HD2 PRO A 19 -22.026 33.760 16.315 1.00 0.37 H new ATOM 0 HD3 PRO A 19 -21.506 32.103 16.553 1.00 0.37 H new ATOM 296 N PRO A 20 -24.069 34.793 19.383 1.00 0.31 N ATOM 297 CA PRO A 20 -24.886 35.821 20.098 1.00 0.34 C ATOM 298 C PRO A 20 -26.285 35.894 19.472 1.00 0.33 C ATOM 299 O PRO A 20 -26.467 35.587 18.309 1.00 0.30 O ATOM 300 CB PRO A 20 -24.133 37.128 19.882 1.00 0.40 C ATOM 301 CG PRO A 20 -23.370 36.905 18.633 1.00 0.39 C ATOM 302 CD PRO A 20 -22.990 35.456 18.635 1.00 0.35 C ATOM 0 HA PRO A 20 -25.019 35.597 21.156 1.00 0.34 H new ATOM 0 HB2 PRO A 20 -24.817 37.971 19.786 1.00 0.40 H new ATOM 0 HB3 PRO A 20 -23.471 37.349 20.719 1.00 0.40 H new ATOM 0 HG2 PRO A 20 -23.973 37.149 17.758 1.00 0.39 H new ATOM 0 HG3 PRO A 20 -22.485 37.540 18.597 1.00 0.39 H new ATOM 0 HD2 PRO A 20 -22.912 35.065 17.621 1.00 0.35 H new ATOM 0 HD3 PRO A 20 -22.022 35.300 19.112 1.00 0.35 H new HETATM 310 N SEP A 21 -27.268 36.300 20.239 1.00 0.38 N HETATM 311 CA SEP A 21 -28.671 36.398 19.711 1.00 0.39 C HETATM 312 CB SEP A 21 -28.664 37.608 18.770 1.00 0.45 C HETATM 313 OG SEP A 21 -29.646 38.552 19.213 1.00 0.56 O HETATM 314 C SEP A 21 -29.053 35.109 18.961 1.00 0.34 C HETATM 315 O SEP A 21 -29.218 35.099 17.754 1.00 0.36 O HETATM 316 P SEP A 21 -29.702 40.033 18.584 1.00 0.68 P HETATM 317 O1P SEP A 21 -28.471 40.751 18.983 1.00 0.78 O HETATM 318 O2P SEP A 21 -30.057 39.916 17.153 1.00 0.99 O HETATM 319 O3P SEP A 21 -30.947 40.696 19.359 1.00 1.05 O HETATM 0 HB3 SEP A 21 -27.677 38.070 18.759 1.00 0.45 H new HETATM 0 HB2 SEP A 21 -28.880 37.292 17.749 1.00 0.45 H new HETATM 0 HA SEP A 21 -29.405 36.518 20.508 1.00 0.39 H new ATOM 325 N LYS A 22 -29.187 34.021 19.678 1.00 0.32 N ATOM 326 CA LYS A 22 -29.546 32.716 19.032 1.00 0.32 C ATOM 327 C LYS A 22 -31.025 32.706 18.613 1.00 0.33 C ATOM 328 O LYS A 22 -31.839 31.993 19.171 1.00 0.38 O ATOM 329 CB LYS A 22 -29.274 31.658 20.108 1.00 0.36 C ATOM 330 CG LYS A 22 -27.775 31.346 20.159 1.00 0.37 C ATOM 331 CD LYS A 22 -27.095 32.231 21.210 1.00 0.43 C ATOM 332 CE LYS A 22 -26.212 31.368 22.114 1.00 0.39 C ATOM 333 NZ LYS A 22 -25.414 32.342 22.912 1.00 0.36 N ATOM 0 H LYS A 22 -29.063 33.978 20.690 1.00 0.32 H new ATOM 0 HA LYS A 22 -28.971 32.533 18.125 1.00 0.32 H new ATOM 0 HB2 LYS A 22 -29.614 32.018 21.079 1.00 0.36 H new ATOM 0 HB3 LYS A 22 -29.837 30.750 19.890 1.00 0.36 H new ATOM 0 HG2 LYS A 22 -27.621 30.294 20.401 1.00 0.37 H new ATOM 0 HG3 LYS A 22 -27.325 31.517 19.181 1.00 0.37 H new ATOM 0 HD2 LYS A 22 -26.493 32.997 20.721 1.00 0.43 H new ATOM 0 HD3 LYS A 22 -27.847 32.749 21.806 1.00 0.43 H new ATOM 0 HE2 LYS A 22 -26.813 30.727 22.759 1.00 0.39 H new ATOM 0 HE3 LYS A 22 -25.566 30.714 21.528 1.00 0.39 H new ATOM 0 HZ1 LYS A 22 -24.937 31.844 23.691 1.00 0.36 H new ATOM 0 HZ2 LYS A 22 -24.702 32.791 22.301 1.00 0.36 H new ATOM 0 HZ3 LYS A 22 -26.045 33.071 23.302 1.00 0.36 H new ATOM 347 N THR A 23 -31.370 33.497 17.629 1.00 0.32 N ATOM 348 CA THR A 23 -32.792 33.553 17.158 1.00 0.36 C ATOM 349 C THR A 23 -32.901 33.167 15.669 1.00 0.33 C ATOM 350 O THR A 23 -33.926 32.685 15.228 1.00 0.43 O ATOM 351 CB THR A 23 -33.217 35.013 17.365 1.00 0.44 C ATOM 352 OG1 THR A 23 -33.209 35.318 18.753 1.00 0.56 O ATOM 353 CG2 THR A 23 -34.625 35.226 16.808 1.00 0.54 C ATOM 0 H THR A 23 -30.727 34.110 17.128 1.00 0.32 H new ATOM 0 HA THR A 23 -33.426 32.853 17.703 1.00 0.36 H new ATOM 0 HB THR A 23 -32.519 35.667 16.842 1.00 0.44 H new ATOM 0 HG1 THR A 23 -33.479 36.251 18.884 1.00 0.56 H new ATOM 0 HG21 THR A 23 -34.922 36.264 16.957 1.00 0.54 H new ATOM 0 HG22 THR A 23 -34.633 34.996 15.743 1.00 0.54 H new ATOM 0 HG23 THR A 23 -35.324 34.570 17.326 1.00 0.54 H new ATOM 361 N CYS A 24 -31.859 33.388 14.897 1.00 0.27 N ATOM 362 CA CYS A 24 -31.893 33.049 13.432 1.00 0.29 C ATOM 363 C CYS A 24 -32.462 31.642 13.193 1.00 0.28 C ATOM 364 O CYS A 24 -33.449 31.476 12.502 1.00 0.37 O ATOM 365 CB CYS A 24 -30.432 33.114 12.986 1.00 0.30 C ATOM 366 SG CYS A 24 -29.961 34.837 12.696 1.00 0.43 S ATOM 0 H CYS A 24 -30.980 33.792 15.221 1.00 0.27 H new ATOM 0 HA CYS A 24 -32.534 33.733 12.876 1.00 0.29 H new ATOM 0 HB2 CYS A 24 -29.789 32.674 13.748 1.00 0.30 H new ATOM 0 HB3 CYS A 24 -30.293 32.530 12.076 1.00 0.30 H new ATOM 0 HG CYS A 24 -28.718 34.890 12.319 1.00 0.43 H new ATOM 372 N LEU A 25 -31.847 30.634 13.758 1.00 0.24 N ATOM 373 CA LEU A 25 -32.352 29.243 13.570 1.00 0.27 C ATOM 374 C LEU A 25 -33.501 28.972 14.549 1.00 0.28 C ATOM 375 O LEU A 25 -34.651 29.230 14.253 1.00 0.36 O ATOM 376 CB LEU A 25 -31.154 28.333 13.878 1.00 0.27 C ATOM 377 CG LEU A 25 -30.579 27.768 12.582 1.00 0.31 C ATOM 378 CD1 LEU A 25 -29.227 27.112 12.873 1.00 0.34 C ATOM 379 CD2 LEU A 25 -31.539 26.719 12.021 1.00 0.37 C ATOM 0 H LEU A 25 -31.015 30.716 14.342 1.00 0.24 H new ATOM 0 HA LEU A 25 -32.737 29.073 12.565 1.00 0.27 H new ATOM 0 HB2 LEU A 25 -30.387 28.896 14.411 1.00 0.27 H new ATOM 0 HB3 LEU A 25 -31.464 27.519 14.533 1.00 0.27 H new ATOM 0 HG LEU A 25 -30.448 28.571 11.857 1.00 0.31 H new ATOM 0 HD11 LEU A 25 -28.813 26.707 11.950 1.00 0.34 H new ATOM 0 HD12 LEU A 25 -28.543 27.855 13.282 1.00 0.34 H new ATOM 0 HD13 LEU A 25 -29.361 26.306 13.594 1.00 0.34 H new ATOM 0 HD21 LEU A 25 -31.133 26.312 11.095 1.00 0.37 H new ATOM 0 HD22 LEU A 25 -31.664 25.915 12.746 1.00 0.37 H new ATOM 0 HD23 LEU A 25 -32.506 27.181 11.821 1.00 0.37 H new ATOM 391 N LYS A 26 -33.182 28.459 15.711 1.00 0.27 N ATOM 392 CA LYS A 26 -34.217 28.155 16.742 1.00 0.29 C ATOM 393 C LYS A 26 -33.531 27.900 18.095 1.00 0.29 C ATOM 394 O LYS A 26 -32.396 28.285 18.301 1.00 0.39 O ATOM 395 CB LYS A 26 -34.907 26.880 16.241 1.00 0.35 C ATOM 396 CG LYS A 26 -36.152 27.250 15.428 1.00 0.39 C ATOM 397 CD LYS A 26 -37.410 26.676 16.092 1.00 0.44 C ATOM 398 CE LYS A 26 -37.251 25.163 16.302 1.00 0.45 C ATOM 399 NZ LYS A 26 -37.183 24.964 17.784 1.00 0.39 N ATOM 0 H LYS A 26 -32.228 28.234 15.992 1.00 0.27 H new ATOM 0 HA LYS A 26 -34.926 28.971 16.884 1.00 0.29 H new ATOM 0 HB2 LYS A 26 -34.219 26.300 15.626 1.00 0.35 H new ATOM 0 HB3 LYS A 26 -35.187 26.251 17.086 1.00 0.35 H new ATOM 0 HG2 LYS A 26 -36.236 28.334 15.351 1.00 0.39 H new ATOM 0 HG3 LYS A 26 -36.060 26.864 14.413 1.00 0.39 H new ATOM 0 HD2 LYS A 26 -37.582 27.168 17.049 1.00 0.44 H new ATOM 0 HD3 LYS A 26 -38.282 26.875 15.470 1.00 0.44 H new ATOM 0 HE2 LYS A 26 -38.091 24.618 15.872 1.00 0.45 H new ATOM 0 HE3 LYS A 26 -36.348 24.793 15.816 1.00 0.45 H new ATOM 0 HZ1 LYS A 26 -36.481 24.228 18.004 1.00 0.39 H new ATOM 0 HZ2 LYS A 26 -36.905 25.856 18.242 1.00 0.39 H new ATOM 0 HZ3 LYS A 26 -38.116 24.670 18.138 1.00 0.39 H new ATOM 413 N GLU A 27 -34.200 27.244 19.010 1.00 0.28 N ATOM 414 CA GLU A 27 -33.572 26.953 20.340 1.00 0.31 C ATOM 415 C GLU A 27 -32.403 25.959 20.180 1.00 0.31 C ATOM 416 O GLU A 27 -31.571 25.828 21.058 1.00 0.36 O ATOM 417 CB GLU A 27 -34.690 26.329 21.184 1.00 0.37 C ATOM 418 CG GLU A 27 -35.832 27.340 21.371 1.00 0.43 C ATOM 419 CD GLU A 27 -37.040 26.911 20.536 1.00 0.46 C ATOM 420 OE1 GLU A 27 -37.009 27.119 19.332 1.00 0.44 O ATOM 421 OE2 GLU A 27 -37.973 26.377 21.109 1.00 0.68 O ATOM 0 H GLU A 27 -35.152 26.897 18.896 1.00 0.28 H new ATOM 0 HA GLU A 27 -33.163 27.852 20.802 1.00 0.31 H new ATOM 0 HB2 GLU A 27 -35.066 25.429 20.697 1.00 0.37 H new ATOM 0 HB3 GLU A 27 -34.298 26.026 22.155 1.00 0.37 H new ATOM 0 HG2 GLU A 27 -36.108 27.401 22.424 1.00 0.43 H new ATOM 0 HG3 GLU A 27 -35.504 28.335 21.069 1.00 0.43 H new ATOM 428 N GLU A 28 -32.343 25.257 19.069 1.00 0.32 N ATOM 429 CA GLU A 28 -31.240 24.266 18.844 1.00 0.34 C ATOM 430 C GLU A 28 -29.883 24.973 18.707 1.00 0.32 C ATOM 431 O GLU A 28 -28.948 24.661 19.420 1.00 0.36 O ATOM 432 CB GLU A 28 -31.602 23.549 17.537 1.00 0.39 C ATOM 433 CG GLU A 28 -32.841 22.665 17.753 1.00 0.45 C ATOM 434 CD GLU A 28 -34.096 23.420 17.311 1.00 0.48 C ATOM 435 OE1 GLU A 28 -34.304 23.541 16.116 1.00 0.81 O ATOM 436 OE2 GLU A 28 -34.829 23.869 18.178 1.00 0.44 O ATOM 0 H GLU A 28 -33.015 25.330 18.305 1.00 0.32 H new ATOM 0 HA GLU A 28 -31.147 23.574 19.681 1.00 0.34 H new ATOM 0 HB2 GLU A 28 -31.798 24.280 16.753 1.00 0.39 H new ATOM 0 HB3 GLU A 28 -30.763 22.939 17.202 1.00 0.39 H new ATOM 0 HG2 GLU A 28 -32.743 21.740 17.186 1.00 0.45 H new ATOM 0 HG3 GLU A 28 -32.923 22.387 18.804 1.00 0.45 H new ATOM 443 N MET A 29 -29.767 25.913 17.790 1.00 0.29 N ATOM 444 CA MET A 29 -28.468 26.644 17.589 1.00 0.32 C ATOM 445 C MET A 29 -27.369 25.690 17.084 1.00 0.35 C ATOM 446 O MET A 29 -26.192 25.933 17.281 1.00 0.48 O ATOM 447 CB MET A 29 -28.100 27.216 18.967 1.00 0.35 C ATOM 448 CG MET A 29 -27.084 28.349 18.801 1.00 0.41 C ATOM 449 SD MET A 29 -25.940 28.345 20.203 1.00 0.60 S ATOM 450 CE MET A 29 -24.589 29.235 19.394 1.00 1.36 C ATOM 0 H MET A 29 -30.521 26.206 17.169 1.00 0.29 H new ATOM 0 HA MET A 29 -28.563 27.428 16.838 1.00 0.32 H new ATOM 0 HB2 MET A 29 -28.994 27.587 19.468 1.00 0.35 H new ATOM 0 HB3 MET A 29 -27.684 26.431 19.598 1.00 0.35 H new ATOM 0 HG2 MET A 29 -26.533 28.224 17.869 1.00 0.41 H new ATOM 0 HG3 MET A 29 -27.599 29.308 18.741 1.00 0.41 H new ATOM 0 HE1 MET A 29 -23.908 29.627 20.149 1.00 1.36 H new ATOM 0 HE2 MET A 29 -24.048 28.555 18.736 1.00 1.36 H new ATOM 0 HE3 MET A 29 -24.996 30.060 18.809 1.00 1.36 H new ATOM 460 N ALA A 30 -27.741 24.616 16.431 1.00 0.32 N ATOM 461 CA ALA A 30 -26.720 23.655 15.911 1.00 0.37 C ATOM 462 C ALA A 30 -27.311 22.823 14.765 1.00 0.32 C ATOM 463 O ALA A 30 -26.837 22.971 13.650 1.00 0.36 O ATOM 464 CB ALA A 30 -26.370 22.765 17.108 1.00 0.51 C ATOM 465 OXT ALA A 30 -28.231 22.060 15.019 1.00 0.38 O ATOM 0 H ALA A 30 -28.710 24.363 16.236 1.00 0.32 H new ATOM 0 HA ALA A 30 -25.840 24.159 15.510 1.00 0.37 H new ATOM 0 HB1 ALA A 30 -25.623 22.029 16.808 1.00 0.51 H new ATOM 0 HB2 ALA A 30 -25.970 23.380 17.914 1.00 0.51 H new ATOM 0 HB3 ALA A 30 -27.267 22.251 17.454 1.00 0.51 H new TER 471 ALA A 30