USER MOD reduce.3.24.130724 H: found=0, std=0, add=234, rem=0, adj=14 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 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 18 LYS NZ :NH3+ -120:sc= 1.5 (180deg=-1.32) USER MOD Set 1.2: A 24 CYS SG : rot 144:sc= -1.26 USER MOD Single : A 1 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 1 MET N :NH3+ -170:sc= 0.891 (180deg=0.772) USER MOD Single : A 3 SER OG : rot 180:sc= 0 USER MOD Single : A 4 SER OG : rot 43:sc= 0.992 USER MOD Single : A 6 CYS SG : rot 180:sc= 0 USER MOD Single : A 8 SER OG : rot -46:sc= 0.255 USER MOD Single : A 9 SER OG : rot 180:sc= 0 USER MOD Single : A 10 TYR OH : rot 180:sc= 0 USER MOD Single : A 14 LYS NZ :NH3+ -169:sc= 1.2 (180deg=0.951) USER MOD Single : A 17 ASN : amide:sc= -1.49 K(o=-1.5,f=-9.3!) USER MOD Single : A 22 LYS NZ :NH3+ 169:sc= 2.39 (180deg=2.32) USER MOD Single : A 23 THR OG1 : rot -39:sc= 0.00163 USER MOD Single : A 26 LYS NZ :NH3+ -134:sc= 1.95 (180deg=-1.13!) USER MOD Single : A 29 MET CE :methyl -139:sc= -0.784 (180deg=-1.04) USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 1 -28.881 18.104 17.319 1.00 0.61 N ATOM 2 CA MET A 1 -28.643 17.528 15.959 1.00 0.46 C ATOM 3 C MET A 1 -27.198 17.019 15.839 1.00 0.46 C ATOM 4 O MET A 1 -26.465 16.975 16.809 1.00 0.60 O ATOM 5 CB MET A 1 -28.895 18.683 14.982 1.00 0.48 C ATOM 6 CG MET A 1 -30.337 18.619 14.470 1.00 0.75 C ATOM 7 SD MET A 1 -30.535 17.171 13.402 1.00 1.11 S ATOM 8 CE MET A 1 -32.231 16.763 13.881 1.00 2.25 C ATOM 0 H1 MET A 1 -29.897 18.288 17.445 1.00 0.61 H new ATOM 0 H2 MET A 1 -28.558 17.430 18.043 1.00 0.61 H new ATOM 0 H3 MET A 1 -28.353 18.995 17.416 1.00 0.61 H new ATOM 0 HA MET A 1 -29.293 16.677 15.755 1.00 0.46 H new ATOM 0 HB2 MET A 1 -28.717 19.637 15.478 1.00 0.48 H new ATOM 0 HB3 MET A 1 -28.199 18.623 14.146 1.00 0.48 H new ATOM 0 HG2 MET A 1 -31.030 18.562 15.309 1.00 0.75 H new ATOM 0 HG3 MET A 1 -30.579 19.527 13.918 1.00 0.75 H new ATOM 0 HE1 MET A 1 -32.562 15.882 13.331 1.00 2.25 H new ATOM 0 HE2 MET A 1 -32.268 16.558 14.951 1.00 2.25 H new ATOM 0 HE3 MET A 1 -32.886 17.603 13.650 1.00 2.25 H new ATOM 20 N ILE A 2 -26.786 16.634 14.654 1.00 0.48 N ATOM 21 CA ILE A 2 -25.390 16.127 14.463 1.00 0.63 C ATOM 22 C ILE A 2 -24.568 17.137 13.645 1.00 0.56 C ATOM 23 O ILE A 2 -25.114 17.951 12.922 1.00 0.46 O ATOM 24 CB ILE A 2 -25.552 14.801 13.699 1.00 0.81 C ATOM 25 CG1 ILE A 2 -26.228 13.759 14.605 1.00 0.93 C ATOM 26 CG2 ILE A 2 -24.180 14.274 13.257 1.00 1.04 C ATOM 27 CD1 ILE A 2 -25.388 13.532 15.866 1.00 1.15 C ATOM 0 H ILE A 2 -27.358 16.649 13.810 1.00 0.48 H new ATOM 0 HA ILE A 2 -24.863 15.987 15.407 1.00 0.63 H new ATOM 0 HB ILE A 2 -26.170 14.977 12.818 1.00 0.81 H new ATOM 0 HG12 ILE A 2 -27.227 14.099 14.880 1.00 0.93 H new ATOM 0 HG13 ILE A 2 -26.348 12.820 14.065 1.00 0.93 H new ATOM 0 HG21 ILE A 2 -24.307 13.335 12.717 1.00 1.04 H new ATOM 0 HG22 ILE A 2 -23.702 15.005 12.605 1.00 1.04 H new ATOM 0 HG23 ILE A 2 -23.555 14.106 14.134 1.00 1.04 H new ATOM 0 HD11 ILE A 2 -25.876 12.792 16.500 1.00 1.15 H new ATOM 0 HD12 ILE A 2 -24.399 13.172 15.584 1.00 1.15 H new ATOM 0 HD13 ILE A 2 -25.291 14.470 16.412 1.00 1.15 H new ATOM 39 N SER A 3 -23.262 17.089 13.759 1.00 0.68 N ATOM 40 CA SER A 3 -22.396 18.045 12.992 1.00 0.63 C ATOM 41 C SER A 3 -22.655 17.914 11.485 1.00 0.57 C ATOM 42 O SER A 3 -22.558 16.839 10.921 1.00 0.72 O ATOM 43 CB SER A 3 -20.958 17.641 13.323 1.00 0.77 C ATOM 44 OG SER A 3 -20.064 18.606 12.781 1.00 0.86 O ATOM 0 H SER A 3 -22.757 16.429 14.350 1.00 0.68 H new ATOM 0 HA SER A 3 -22.600 19.082 13.260 1.00 0.63 H new ATOM 0 HB2 SER A 3 -20.826 17.572 14.403 1.00 0.77 H new ATOM 0 HB3 SER A 3 -20.741 16.655 12.912 1.00 0.77 H new ATOM 0 HG SER A 3 -19.141 18.352 12.992 1.00 0.86 H new ATOM 50 N SER A 4 -22.988 19.001 10.832 1.00 0.43 N ATOM 51 CA SER A 4 -23.259 18.950 9.362 1.00 0.44 C ATOM 52 C SER A 4 -23.262 20.366 8.771 1.00 0.35 C ATOM 53 O SER A 4 -23.799 21.287 9.356 1.00 0.30 O ATOM 54 CB SER A 4 -24.648 18.317 9.232 1.00 0.48 C ATOM 55 OG SER A 4 -24.511 16.917 9.010 1.00 0.82 O ATOM 0 H SER A 4 -23.084 19.924 11.256 1.00 0.43 H new ATOM 0 HA SER A 4 -22.499 18.382 8.826 1.00 0.44 H new ATOM 0 HB2 SER A 4 -25.228 18.498 10.137 1.00 0.48 H new ATOM 0 HB3 SER A 4 -25.193 18.776 8.407 1.00 0.48 H new ATOM 0 HG SER A 4 -23.817 16.558 9.602 1.00 0.82 H new ATOM 61 N VAL A 5 -22.669 20.528 7.607 1.00 0.47 N ATOM 62 CA VAL A 5 -22.615 21.863 6.921 1.00 0.48 C ATOM 63 C VAL A 5 -21.760 22.865 7.714 1.00 0.31 C ATOM 64 O VAL A 5 -21.659 22.806 8.924 1.00 0.29 O ATOM 65 CB VAL A 5 -24.068 22.343 6.816 1.00 0.64 C ATOM 66 CG1 VAL A 5 -24.120 23.678 6.069 1.00 0.64 C ATOM 67 CG2 VAL A 5 -24.902 21.310 6.049 1.00 0.73 C ATOM 0 H VAL A 5 -22.211 19.775 7.094 1.00 0.47 H new ATOM 0 HA VAL A 5 -22.151 21.781 5.938 1.00 0.48 H new ATOM 0 HB VAL A 5 -24.472 22.468 7.821 1.00 0.64 H new ATOM 0 HG11 VAL A 5 -25.154 24.015 5.997 1.00 0.64 H new ATOM 0 HG12 VAL A 5 -23.533 24.421 6.610 1.00 0.64 H new ATOM 0 HG13 VAL A 5 -23.709 23.551 5.067 1.00 0.64 H new ATOM 0 HG21 VAL A 5 -25.933 21.656 5.977 1.00 0.73 H new ATOM 0 HG22 VAL A 5 -24.492 21.182 5.047 1.00 0.73 H new ATOM 0 HG23 VAL A 5 -24.875 20.356 6.576 1.00 0.73 H new ATOM 77 N CYS A 6 -21.140 23.785 7.020 1.00 0.33 N ATOM 78 CA CYS A 6 -20.277 24.808 7.701 1.00 0.33 C ATOM 79 C CYS A 6 -21.133 25.796 8.505 1.00 0.34 C ATOM 80 O CYS A 6 -20.794 26.156 9.616 1.00 0.43 O ATOM 81 CB CYS A 6 -19.554 25.542 6.570 1.00 0.43 C ATOM 82 SG CYS A 6 -18.311 24.451 5.833 1.00 0.56 S ATOM 0 H CYS A 6 -21.192 23.875 6.005 1.00 0.33 H new ATOM 0 HA CYS A 6 -19.584 24.344 8.403 1.00 0.33 H new ATOM 0 HB2 CYS A 6 -20.270 25.858 5.812 1.00 0.43 H new ATOM 0 HB3 CYS A 6 -19.078 26.444 6.954 1.00 0.43 H new ATOM 0 HG CYS A 6 -17.700 25.077 4.871 1.00 0.56 H new ATOM 88 N VAL A 7 -22.235 26.240 7.950 1.00 0.39 N ATOM 89 CA VAL A 7 -23.113 27.208 8.682 1.00 0.49 C ATOM 90 C VAL A 7 -23.843 26.487 9.825 1.00 0.40 C ATOM 91 O VAL A 7 -23.744 25.283 9.973 1.00 0.33 O ATOM 92 CB VAL A 7 -24.117 27.733 7.637 1.00 0.64 C ATOM 93 CG1 VAL A 7 -24.865 28.945 8.199 1.00 0.78 C ATOM 94 CG2 VAL A 7 -23.374 28.161 6.365 1.00 0.74 C ATOM 0 H VAL A 7 -22.565 25.974 7.022 1.00 0.39 H new ATOM 0 HA VAL A 7 -22.544 28.024 9.127 1.00 0.49 H new ATOM 0 HB VAL A 7 -24.823 26.937 7.402 1.00 0.64 H new ATOM 0 HG11 VAL A 7 -25.573 29.312 7.456 1.00 0.78 H new ATOM 0 HG12 VAL A 7 -25.403 28.654 9.101 1.00 0.78 H new ATOM 0 HG13 VAL A 7 -24.152 29.733 8.440 1.00 0.78 H new ATOM 0 HG21 VAL A 7 -24.091 28.531 5.632 1.00 0.74 H new ATOM 0 HG22 VAL A 7 -22.663 28.951 6.607 1.00 0.74 H new ATOM 0 HG23 VAL A 7 -22.840 27.306 5.951 1.00 0.74 H new ATOM 104 N SER A 8 -24.576 27.208 10.635 1.00 0.44 N ATOM 105 CA SER A 8 -25.308 26.557 11.767 1.00 0.37 C ATOM 106 C SER A 8 -26.635 25.924 11.287 1.00 0.33 C ATOM 107 O SER A 8 -27.578 25.808 12.050 1.00 0.31 O ATOM 108 CB SER A 8 -25.549 27.694 12.777 1.00 0.38 C ATOM 109 OG SER A 8 -26.882 28.184 12.664 1.00 0.31 O ATOM 0 H SER A 8 -24.700 28.218 10.563 1.00 0.44 H new ATOM 0 HA SER A 8 -24.743 25.736 12.208 1.00 0.37 H new ATOM 0 HB2 SER A 8 -25.372 27.333 13.790 1.00 0.38 H new ATOM 0 HB3 SER A 8 -24.841 28.503 12.599 1.00 0.38 H new ATOM 0 HG SER A 8 -27.102 28.319 11.719 1.00 0.31 H new ATOM 115 N SER A 9 -26.708 25.514 10.032 1.00 0.36 N ATOM 116 CA SER A 9 -27.956 24.880 9.474 1.00 0.38 C ATOM 117 C SER A 9 -29.074 25.916 9.296 1.00 0.34 C ATOM 118 O SER A 9 -29.634 26.033 8.228 1.00 0.38 O ATOM 119 CB SER A 9 -28.366 23.798 10.478 1.00 0.42 C ATOM 120 OG SER A 9 -29.094 22.781 9.802 1.00 0.50 O ATOM 0 H SER A 9 -25.942 25.594 9.363 1.00 0.36 H new ATOM 0 HA SER A 9 -27.774 24.457 8.486 1.00 0.38 H new ATOM 0 HB2 SER A 9 -27.482 23.373 10.954 1.00 0.42 H new ATOM 0 HB3 SER A 9 -28.976 24.233 11.270 1.00 0.42 H new ATOM 0 HG SER A 9 -29.356 22.086 10.442 1.00 0.50 H new ATOM 126 N TYR A 10 -29.377 26.654 10.341 1.00 0.28 N ATOM 127 CA TYR A 10 -30.446 27.714 10.320 1.00 0.25 C ATOM 128 C TYR A 10 -31.757 27.256 9.652 1.00 0.31 C ATOM 129 O TYR A 10 -31.906 26.128 9.225 1.00 0.38 O ATOM 130 CB TYR A 10 -29.823 28.935 9.609 1.00 0.21 C ATOM 131 CG TYR A 10 -29.616 28.710 8.124 1.00 0.22 C ATOM 132 CD1 TYR A 10 -30.689 28.375 7.290 1.00 0.28 C ATOM 133 CD2 TYR A 10 -28.337 28.861 7.582 1.00 0.23 C ATOM 134 CE1 TYR A 10 -30.483 28.188 5.923 1.00 0.32 C ATOM 135 CE2 TYR A 10 -28.129 28.675 6.214 1.00 0.26 C ATOM 136 CZ TYR A 10 -29.203 28.338 5.381 1.00 0.30 C ATOM 137 OH TYR A 10 -29.000 28.154 4.028 1.00 0.34 O ATOM 0 H TYR A 10 -28.909 26.562 11.243 1.00 0.28 H new ATOM 0 HA TYR A 10 -30.750 27.958 11.338 1.00 0.25 H new ATOM 0 HB2 TYR A 10 -30.468 29.802 9.754 1.00 0.21 H new ATOM 0 HB3 TYR A 10 -28.865 29.170 10.073 1.00 0.21 H new ATOM 0 HD1 TYR A 10 -31.679 28.261 7.706 1.00 0.28 H new ATOM 0 HD2 TYR A 10 -27.508 29.122 8.223 1.00 0.23 H new ATOM 0 HE1 TYR A 10 -31.313 27.927 5.283 1.00 0.32 H new ATOM 0 HE2 TYR A 10 -27.139 28.791 5.798 1.00 0.26 H new ATOM 0 HH TYR A 10 -28.054 28.297 3.817 1.00 0.34 H new ATOM 147 N ARG A 11 -32.715 28.148 9.572 1.00 0.31 N ATOM 148 CA ARG A 11 -34.023 27.810 8.932 1.00 0.38 C ATOM 149 C ARG A 11 -34.069 28.408 7.516 1.00 0.39 C ATOM 150 O ARG A 11 -34.641 27.837 6.607 1.00 0.47 O ATOM 151 CB ARG A 11 -35.090 28.446 9.832 1.00 0.41 C ATOM 152 CG ARG A 11 -35.108 27.741 11.194 1.00 0.40 C ATOM 153 CD ARG A 11 -35.875 26.420 11.084 1.00 0.51 C ATOM 154 NE ARG A 11 -36.762 26.384 12.286 1.00 0.64 N ATOM 155 CZ ARG A 11 -36.501 25.572 13.271 1.00 0.85 C ATOM 156 NH1 ARG A 11 -36.552 24.285 13.083 1.00 1.14 N ATOM 157 NH2 ARG A 11 -36.196 26.048 14.442 1.00 1.07 N ATOM 0 H ARG A 11 -32.645 29.102 9.926 1.00 0.31 H new ATOM 0 HA ARG A 11 -34.179 26.736 8.834 1.00 0.38 H new ATOM 0 HB2 ARG A 11 -34.881 29.508 9.964 1.00 0.41 H new ATOM 0 HB3 ARG A 11 -36.070 28.370 9.360 1.00 0.41 H new ATOM 0 HG2 ARG A 11 -34.088 27.553 11.530 1.00 0.40 H new ATOM 0 HG3 ARG A 11 -35.576 28.383 11.940 1.00 0.40 H new ATOM 0 HD2 ARG A 11 -36.457 26.377 10.163 1.00 0.51 H new ATOM 0 HD3 ARG A 11 -35.194 25.569 11.071 1.00 0.51 H new ATOM 0 HE ARG A 11 -37.575 26.998 12.336 1.00 0.64 H new ATOM 0 HH11 ARG A 11 -36.796 23.913 12.165 1.00 1.14 H new ATOM 0 HH12 ARG A 11 -36.348 23.649 13.853 1.00 1.14 H new ATOM 0 HH21 ARG A 11 -36.161 27.057 14.589 1.00 1.07 H new ATOM 0 HH22 ARG A 11 -35.992 25.413 15.213 1.00 1.07 H new ATOM 171 N GLY A 12 -33.446 29.549 7.329 1.00 0.34 N ATOM 172 CA GLY A 12 -33.414 30.196 5.987 1.00 0.35 C ATOM 173 C GLY A 12 -32.229 31.162 5.927 1.00 0.29 C ATOM 174 O GLY A 12 -31.191 30.925 6.512 1.00 0.26 O ATOM 0 H GLY A 12 -32.954 30.061 8.061 1.00 0.34 H new ATOM 0 HA2 GLY A 12 -33.323 29.440 5.207 1.00 0.35 H new ATOM 0 HA3 GLY A 12 -34.346 30.732 5.805 1.00 0.35 H new ATOM 178 N ARG A 13 -32.373 32.262 5.243 1.00 0.32 N ATOM 179 CA ARG A 13 -31.245 33.240 5.160 1.00 0.27 C ATOM 180 C ARG A 13 -31.284 34.205 6.355 1.00 0.25 C ATOM 181 O ARG A 13 -30.997 35.381 6.229 1.00 0.27 O ATOM 182 CB ARG A 13 -31.455 33.988 3.839 1.00 0.33 C ATOM 183 CG ARG A 13 -31.096 33.072 2.664 1.00 0.44 C ATOM 184 CD ARG A 13 -29.583 32.829 2.635 1.00 0.55 C ATOM 185 NE ARG A 13 -29.009 34.029 1.958 1.00 0.54 N ATOM 186 CZ ARG A 13 -28.683 33.974 0.698 1.00 0.84 C ATOM 187 NH1 ARG A 13 -27.654 33.270 0.322 1.00 1.41 N ATOM 188 NH2 ARG A 13 -29.387 34.625 -0.182 1.00 1.24 N ATOM 0 H ARG A 13 -33.218 32.529 4.738 1.00 0.32 H new ATOM 0 HA ARG A 13 -30.272 32.750 5.190 1.00 0.27 H new ATOM 0 HB2 ARG A 13 -32.492 34.314 3.755 1.00 0.33 H new ATOM 0 HB3 ARG A 13 -30.836 34.885 3.816 1.00 0.33 H new ATOM 0 HG2 ARG A 13 -31.624 32.123 2.757 1.00 0.44 H new ATOM 0 HG3 ARG A 13 -31.418 33.525 1.727 1.00 0.44 H new ATOM 0 HD2 ARG A 13 -29.183 32.716 3.642 1.00 0.55 H new ATOM 0 HD3 ARG A 13 -29.341 31.916 2.091 1.00 0.55 H new ATOM 0 HE ARG A 13 -28.872 34.893 2.482 1.00 0.54 H new ATOM 0 HH11 ARG A 13 -27.103 32.762 1.014 1.00 1.41 H new ATOM 0 HH12 ARG A 13 -27.399 33.227 -0.665 1.00 1.41 H new ATOM 0 HH21 ARG A 13 -30.192 35.177 0.116 1.00 1.24 H new ATOM 0 HH22 ARG A 13 -29.134 34.584 -1.169 1.00 1.24 H new ATOM 202 N LYS A 14 -31.615 33.703 7.517 1.00 0.25 N ATOM 203 CA LYS A 14 -31.656 34.563 8.739 1.00 0.28 C ATOM 204 C LYS A 14 -30.233 34.782 9.264 1.00 0.24 C ATOM 205 O LYS A 14 -29.978 35.718 9.995 1.00 0.28 O ATOM 206 CB LYS A 14 -32.469 33.766 9.758 1.00 0.30 C ATOM 207 CG LYS A 14 -33.801 33.322 9.148 1.00 0.36 C ATOM 208 CD LYS A 14 -34.253 32.026 9.824 1.00 0.38 C ATOM 209 CE LYS A 14 -35.750 32.102 10.145 1.00 0.39 C ATOM 210 NZ LYS A 14 -35.823 32.352 11.614 1.00 0.39 N ATOM 0 H LYS A 14 -31.861 32.725 7.673 1.00 0.25 H new ATOM 0 HA LYS A 14 -32.091 35.543 8.542 1.00 0.28 H new ATOM 0 HB2 LYS A 14 -31.902 32.894 10.083 1.00 0.30 H new ATOM 0 HB3 LYS A 14 -32.652 34.375 10.643 1.00 0.30 H new ATOM 0 HG2 LYS A 14 -34.554 34.099 9.282 1.00 0.36 H new ATOM 0 HG3 LYS A 14 -33.690 33.168 8.075 1.00 0.36 H new ATOM 0 HD2 LYS A 14 -34.055 31.176 9.171 1.00 0.38 H new ATOM 0 HD3 LYS A 14 -33.683 31.865 10.739 1.00 0.38 H new ATOM 0 HE2 LYS A 14 -36.233 32.903 9.585 1.00 0.39 H new ATOM 0 HE3 LYS A 14 -36.258 31.175 9.878 1.00 0.39 H new ATOM 0 HZ1 LYS A 14 -36.804 32.231 11.938 1.00 0.39 H new ATOM 0 HZ2 LYS A 14 -35.208 31.677 12.112 1.00 0.39 H new ATOM 0 HZ3 LYS A 14 -35.508 33.322 11.817 1.00 0.39 H new HETATM 224 N SEP A 15 -29.338 33.891 8.876 1.00 0.19 N HETATM 225 CA SEP A 15 -27.875 33.912 9.281 1.00 0.20 C HETATM 226 CB SEP A 15 -27.584 35.247 9.976 1.00 0.25 C HETATM 227 OG SEP A 15 -26.167 35.408 10.119 1.00 0.30 O HETATM 228 C SEP A 15 -27.552 32.740 10.222 1.00 0.20 C HETATM 229 O SEP A 15 -26.406 32.518 10.565 1.00 0.29 O HETATM 230 P SEP A 15 -25.522 36.871 10.310 1.00 0.30 P HETATM 231 O1P SEP A 15 -25.817 37.668 9.100 1.00 0.47 O HETATM 232 O2P SEP A 15 -25.915 37.378 11.644 1.00 0.46 O HETATM 233 O3P SEP A 15 -23.944 36.558 10.335 1.00 0.51 O HETATM 0 HB3 SEP A 15 -27.998 36.071 9.395 1.00 0.25 H new HETATM 0 HB2 SEP A 15 -28.065 35.274 10.954 1.00 0.25 H new HETATM 0 HA SEP A 15 -27.249 33.807 8.395 1.00 0.20 H new HETATM 0 H2 SEP A 15 -29.723 33.077 8.396 1.00 0.19 H new ATOM 239 N GLY A 16 -28.544 31.984 10.642 1.00 0.19 N ATOM 240 CA GLY A 16 -28.275 30.831 11.551 1.00 0.24 C ATOM 241 C GLY A 16 -28.118 31.328 12.990 1.00 0.21 C ATOM 242 O GLY A 16 -28.208 32.510 13.268 1.00 0.23 O ATOM 0 H GLY A 16 -29.524 32.119 10.392 1.00 0.19 H new ATOM 0 HA2 GLY A 16 -29.092 30.112 11.492 1.00 0.24 H new ATOM 0 HA3 GLY A 16 -27.370 30.311 11.236 1.00 0.24 H new ATOM 246 N ASN A 17 -27.883 30.432 13.911 1.00 0.21 N ATOM 247 CA ASN A 17 -27.719 30.852 15.333 1.00 0.20 C ATOM 248 C ASN A 17 -26.235 31.077 15.649 1.00 0.23 C ATOM 249 O ASN A 17 -25.499 30.158 15.955 1.00 0.31 O ATOM 250 CB ASN A 17 -28.307 29.706 16.162 1.00 0.21 C ATOM 251 CG ASN A 17 -29.801 29.964 16.385 1.00 0.20 C ATOM 252 OD1 ASN A 17 -30.503 30.357 15.475 1.00 0.24 O ATOM 253 ND2 ASN A 17 -30.320 29.768 17.562 1.00 0.23 N ATOM 0 H ASN A 17 -27.798 29.430 13.741 1.00 0.21 H new ATOM 0 HA ASN A 17 -28.224 31.793 15.553 1.00 0.20 H new ATOM 0 HB2 ASN A 17 -28.162 28.756 15.647 1.00 0.21 H new ATOM 0 HB3 ASN A 17 -27.791 29.631 17.119 1.00 0.21 H new ATOM 0 HD21 ASN A 17 -31.313 29.944 17.718 1.00 0.23 H new ATOM 0 HD22 ASN A 17 -29.734 29.438 18.329 1.00 0.23 H new ATOM 260 N LYS A 18 -25.805 32.310 15.577 1.00 0.24 N ATOM 261 CA LYS A 18 -24.377 32.651 15.871 1.00 0.30 C ATOM 262 C LYS A 18 -24.121 32.495 17.377 1.00 0.29 C ATOM 263 O LYS A 18 -25.050 32.262 18.125 1.00 0.26 O ATOM 264 CB LYS A 18 -24.240 34.128 15.458 1.00 0.33 C ATOM 265 CG LYS A 18 -24.222 34.261 13.924 1.00 0.34 C ATOM 266 CD LYS A 18 -25.654 34.281 13.361 1.00 0.30 C ATOM 267 CE LYS A 18 -26.472 35.410 14.012 1.00 0.30 C ATOM 268 NZ LYS A 18 -27.835 34.838 14.258 1.00 0.25 N ATOM 0 H LYS A 18 -26.389 33.107 15.324 1.00 0.24 H new ATOM 0 HA LYS A 18 -23.668 32.011 15.346 1.00 0.30 H new ATOM 0 HB2 LYS A 18 -25.069 34.705 15.869 1.00 0.33 H new ATOM 0 HB3 LYS A 18 -23.323 34.545 15.876 1.00 0.33 H new ATOM 0 HG2 LYS A 18 -23.702 35.176 13.640 1.00 0.34 H new ATOM 0 HG3 LYS A 18 -23.667 33.430 13.489 1.00 0.34 H new ATOM 0 HD2 LYS A 18 -25.625 34.421 12.280 1.00 0.30 H new ATOM 0 HD3 LYS A 18 -26.137 33.321 13.545 1.00 0.30 H new ATOM 0 HE2 LYS A 18 -26.012 35.739 14.944 1.00 0.30 H new ATOM 0 HE3 LYS A 18 -26.526 36.281 13.359 1.00 0.30 H new ATOM 0 HZ1 LYS A 18 -28.544 35.395 13.740 1.00 0.25 H new ATOM 0 HZ2 LYS A 18 -27.862 33.852 13.930 1.00 0.25 H new ATOM 0 HZ3 LYS A 18 -28.046 34.870 15.276 1.00 0.25 H new ATOM 282 N PRO A 19 -22.878 32.646 17.789 1.00 0.37 N ATOM 283 CA PRO A 19 -22.629 32.522 19.254 1.00 0.39 C ATOM 284 C PRO A 19 -23.539 33.487 20.064 1.00 0.36 C ATOM 285 O PRO A 19 -23.907 33.173 21.181 1.00 0.38 O ATOM 286 CB PRO A 19 -21.125 32.778 19.410 1.00 0.46 C ATOM 287 CG PRO A 19 -20.722 33.528 18.190 1.00 0.48 C ATOM 288 CD PRO A 19 -21.649 33.081 17.092 1.00 0.44 C ATOM 0 HA PRO A 19 -22.886 31.543 19.658 1.00 0.39 H new ATOM 0 HB2 PRO A 19 -20.916 33.354 20.312 1.00 0.46 H new ATOM 0 HB3 PRO A 19 -20.574 31.841 19.495 1.00 0.46 H new ATOM 0 HG2 PRO A 19 -20.801 34.603 18.351 1.00 0.48 H new ATOM 0 HG3 PRO A 19 -19.684 33.320 17.931 1.00 0.48 H new ATOM 0 HD2 PRO A 19 -21.856 33.892 16.394 1.00 0.44 H new ATOM 0 HD3 PRO A 19 -21.213 32.267 16.513 1.00 0.44 H new ATOM 296 N PRO A 20 -23.940 34.585 19.443 1.00 0.34 N ATOM 297 CA PRO A 20 -24.894 35.507 20.128 1.00 0.33 C ATOM 298 C PRO A 20 -26.122 35.707 19.226 1.00 0.29 C ATOM 299 O PRO A 20 -26.125 35.300 18.077 1.00 0.27 O ATOM 300 CB PRO A 20 -24.128 36.813 20.285 1.00 0.40 C ATOM 301 CG PRO A 20 -23.126 36.785 19.195 1.00 0.44 C ATOM 302 CD PRO A 20 -22.762 35.345 18.995 1.00 0.42 C ATOM 0 HA PRO A 20 -25.244 35.129 21.089 1.00 0.33 H new ATOM 0 HB2 PRO A 20 -24.789 37.675 20.195 1.00 0.40 H new ATOM 0 HB3 PRO A 20 -23.650 36.879 21.263 1.00 0.40 H new ATOM 0 HG2 PRO A 20 -23.535 37.213 18.280 1.00 0.44 H new ATOM 0 HG3 PRO A 20 -22.248 37.375 19.459 1.00 0.44 H new ATOM 0 HD2 PRO A 20 -22.534 35.138 17.950 1.00 0.42 H new ATOM 0 HD3 PRO A 20 -21.878 35.078 19.573 1.00 0.42 H new HETATM 310 N SEP A 21 -27.159 36.332 19.729 1.00 0.30 N HETATM 311 CA SEP A 21 -28.388 36.560 18.895 1.00 0.28 C HETATM 312 CB SEP A 21 -27.971 37.599 17.851 1.00 0.33 C HETATM 313 OG SEP A 21 -29.140 38.115 17.201 1.00 0.35 O HETATM 314 C SEP A 21 -28.833 35.249 18.222 1.00 0.22 C HETATM 315 O SEP A 21 -28.929 35.155 17.008 1.00 0.24 O HETATM 316 P SEP A 21 -29.251 38.115 15.594 1.00 0.39 P HETATM 317 O1P SEP A 21 -27.897 38.317 15.035 1.00 0.56 O HETATM 318 O2P SEP A 21 -30.047 36.936 15.185 1.00 0.57 O HETATM 319 O3P SEP A 21 -30.123 39.437 15.303 1.00 0.50 O HETATM 0 HB3 SEP A 21 -27.419 38.409 18.328 1.00 0.33 H new HETATM 0 HB2 SEP A 21 -27.303 37.147 17.118 1.00 0.33 H new HETATM 0 HA SEP A 21 -29.234 36.903 19.491 1.00 0.28 H new ATOM 325 N LYS A 22 -29.095 34.235 19.006 1.00 0.20 N ATOM 326 CA LYS A 22 -29.528 32.924 18.436 1.00 0.18 C ATOM 327 C LYS A 22 -31.051 32.909 18.242 1.00 0.17 C ATOM 328 O LYS A 22 -31.777 32.313 19.010 1.00 0.21 O ATOM 329 CB LYS A 22 -29.100 31.885 19.479 1.00 0.22 C ATOM 330 CG LYS A 22 -27.655 31.455 19.222 1.00 0.31 C ATOM 331 CD LYS A 22 -26.867 31.487 20.534 1.00 0.33 C ATOM 332 CE LYS A 22 -25.713 30.483 20.464 1.00 0.38 C ATOM 333 NZ LYS A 22 -24.963 30.669 21.737 1.00 0.46 N ATOM 0 H LYS A 22 -29.027 34.259 20.023 1.00 0.20 H new ATOM 0 HA LYS A 22 -29.087 32.725 17.459 1.00 0.18 H new ATOM 0 HB2 LYS A 22 -29.191 32.304 20.481 1.00 0.22 H new ATOM 0 HB3 LYS A 22 -29.760 31.019 19.434 1.00 0.22 H new ATOM 0 HG2 LYS A 22 -27.634 30.451 18.798 1.00 0.31 H new ATOM 0 HG3 LYS A 22 -27.192 32.119 18.492 1.00 0.31 H new ATOM 0 HD2 LYS A 22 -26.480 32.490 20.713 1.00 0.33 H new ATOM 0 HD3 LYS A 22 -27.523 31.245 21.370 1.00 0.33 H new ATOM 0 HE2 LYS A 22 -26.083 29.462 20.369 1.00 0.38 H new ATOM 0 HE3 LYS A 22 -25.077 30.673 19.600 1.00 0.38 H new ATOM 0 HZ1 LYS A 22 -24.275 29.898 21.850 1.00 0.46 H new ATOM 0 HZ2 LYS A 22 -24.462 31.580 21.715 1.00 0.46 H new ATOM 0 HZ3 LYS A 22 -25.628 30.659 22.536 1.00 0.46 H new ATOM 347 N THR A 23 -31.536 33.575 17.224 1.00 0.18 N ATOM 348 CA THR A 23 -33.016 33.611 16.982 1.00 0.24 C ATOM 349 C THR A 23 -33.380 33.078 15.582 1.00 0.26 C ATOM 350 O THR A 23 -34.543 32.982 15.236 1.00 0.33 O ATOM 351 CB THR A 23 -33.394 35.091 17.122 1.00 0.30 C ATOM 352 OG1 THR A 23 -34.781 35.202 17.408 1.00 0.48 O ATOM 353 CG2 THR A 23 -33.081 35.843 15.826 1.00 0.48 C ATOM 0 H THR A 23 -30.974 34.095 16.550 1.00 0.18 H new ATOM 0 HA THR A 23 -33.555 32.974 17.683 1.00 0.24 H new ATOM 0 HB THR A 23 -32.814 35.527 17.935 1.00 0.30 H new ATOM 0 HG1 THR A 23 -35.278 34.543 16.879 1.00 0.48 H new ATOM 0 HG21 THR A 23 -33.354 36.892 15.939 1.00 0.48 H new ATOM 0 HG22 THR A 23 -32.015 35.767 15.609 1.00 0.48 H new ATOM 0 HG23 THR A 23 -33.650 35.406 15.005 1.00 0.48 H new ATOM 361 N CYS A 24 -32.404 32.733 14.774 1.00 0.23 N ATOM 362 CA CYS A 24 -32.711 32.214 13.401 1.00 0.28 C ATOM 363 C CYS A 24 -33.358 30.827 13.478 1.00 0.31 C ATOM 364 O CYS A 24 -34.403 30.591 12.896 1.00 0.36 O ATOM 365 CB CYS A 24 -31.358 32.138 12.692 1.00 0.28 C ATOM 366 SG CYS A 24 -30.712 33.812 12.451 1.00 0.31 S ATOM 0 H CYS A 24 -31.412 32.788 15.005 1.00 0.23 H new ATOM 0 HA CYS A 24 -33.415 32.856 12.871 1.00 0.28 H new ATOM 0 HB2 CYS A 24 -30.658 31.547 13.283 1.00 0.28 H new ATOM 0 HB3 CYS A 24 -31.466 31.636 11.731 1.00 0.28 H new ATOM 0 HG CYS A 24 -29.420 33.803 12.592 1.00 0.31 H new ATOM 372 N LEU A 25 -32.752 29.915 14.194 1.00 0.30 N ATOM 373 CA LEU A 25 -33.331 28.543 14.323 1.00 0.34 C ATOM 374 C LEU A 25 -34.349 28.516 15.458 1.00 0.35 C ATOM 375 O LEU A 25 -35.546 28.458 15.247 1.00 0.44 O ATOM 376 CB LEU A 25 -32.155 27.636 14.690 1.00 0.29 C ATOM 377 CG LEU A 25 -31.369 27.259 13.441 1.00 0.34 C ATOM 378 CD1 LEU A 25 -29.881 27.505 13.686 1.00 0.34 C ATOM 379 CD2 LEU A 25 -31.593 25.779 13.131 1.00 0.41 C ATOM 0 H LEU A 25 -31.877 30.062 14.697 1.00 0.30 H new ATOM 0 HA LEU A 25 -33.830 28.229 13.406 1.00 0.34 H new ATOM 0 HB2 LEU A 25 -31.502 28.145 15.399 1.00 0.29 H new ATOM 0 HB3 LEU A 25 -32.521 26.736 15.183 1.00 0.29 H new ATOM 0 HG LEU A 25 -31.706 27.865 12.600 1.00 0.34 H new ATOM 0 HD11 LEU A 25 -29.316 27.236 12.794 1.00 0.34 H new ATOM 0 HD12 LEU A 25 -29.719 28.558 13.914 1.00 0.34 H new ATOM 0 HD13 LEU A 25 -29.545 26.896 14.525 1.00 0.34 H new ATOM 0 HD21 LEU A 25 -31.032 25.505 12.237 1.00 0.41 H new ATOM 0 HD22 LEU A 25 -31.252 25.175 13.972 1.00 0.41 H new ATOM 0 HD23 LEU A 25 -32.655 25.599 12.962 1.00 0.41 H new ATOM 391 N LYS A 26 -33.853 28.547 16.663 1.00 0.30 N ATOM 392 CA LYS A 26 -34.725 28.515 17.866 1.00 0.34 C ATOM 393 C LYS A 26 -33.978 29.181 19.037 1.00 0.30 C ATOM 394 O LYS A 26 -33.515 30.296 18.911 1.00 0.32 O ATOM 395 CB LYS A 26 -34.998 27.020 18.116 1.00 0.37 C ATOM 396 CG LYS A 26 -33.677 26.236 18.177 1.00 0.31 C ATOM 397 CD LYS A 26 -33.926 24.771 17.790 1.00 0.36 C ATOM 398 CE LYS A 26 -34.444 23.984 19.004 1.00 0.41 C ATOM 399 NZ LYS A 26 -33.365 24.070 20.036 1.00 0.38 N ATOM 0 H LYS A 26 -32.855 28.594 16.867 1.00 0.30 H new ATOM 0 HA LYS A 26 -35.663 29.057 17.747 1.00 0.34 H new ATOM 0 HB2 LYS A 26 -35.546 26.895 19.050 1.00 0.37 H new ATOM 0 HB3 LYS A 26 -35.628 26.621 17.321 1.00 0.37 H new ATOM 0 HG2 LYS A 26 -32.947 26.682 17.501 1.00 0.31 H new ATOM 0 HG3 LYS A 26 -33.257 26.290 19.181 1.00 0.31 H new ATOM 0 HD2 LYS A 26 -34.651 24.720 16.978 1.00 0.36 H new ATOM 0 HD3 LYS A 26 -33.003 24.322 17.423 1.00 0.36 H new ATOM 0 HE2 LYS A 26 -35.376 24.409 19.377 1.00 0.41 H new ATOM 0 HE3 LYS A 26 -34.650 22.947 18.739 1.00 0.41 H new ATOM 0 HZ1 LYS A 26 -33.200 23.128 20.445 1.00 0.38 H new ATOM 0 HZ2 LYS A 26 -32.489 24.414 19.594 1.00 0.38 H new ATOM 0 HZ3 LYS A 26 -33.655 24.728 20.788 1.00 0.38 H new ATOM 413 N GLU A 27 -33.835 28.517 20.161 1.00 0.31 N ATOM 414 CA GLU A 27 -33.095 29.137 21.305 1.00 0.32 C ATOM 415 C GLU A 27 -31.586 29.060 21.033 1.00 0.27 C ATOM 416 O GLU A 27 -30.909 30.067 20.964 1.00 0.29 O ATOM 417 CB GLU A 27 -33.460 28.309 22.549 1.00 0.39 C ATOM 418 CG GLU A 27 -34.973 28.026 22.579 1.00 0.46 C ATOM 419 CD GLU A 27 -35.235 26.553 22.238 1.00 0.48 C ATOM 420 OE1 GLU A 27 -34.585 26.042 21.336 1.00 0.43 O ATOM 421 OE2 GLU A 27 -36.085 25.962 22.881 1.00 0.70 O ATOM 0 H GLU A 27 -34.196 27.579 20.334 1.00 0.31 H new ATOM 0 HA GLU A 27 -33.358 30.186 21.444 1.00 0.32 H new ATOM 0 HB2 GLU A 27 -32.908 27.369 22.543 1.00 0.39 H new ATOM 0 HB3 GLU A 27 -33.166 28.846 23.451 1.00 0.39 H new ATOM 0 HG2 GLU A 27 -35.376 28.257 23.565 1.00 0.46 H new ATOM 0 HG3 GLU A 27 -35.487 28.671 21.866 1.00 0.46 H new ATOM 428 N GLU A 28 -31.063 27.867 20.867 1.00 0.27 N ATOM 429 CA GLU A 28 -29.602 27.704 20.587 1.00 0.28 C ATOM 430 C GLU A 28 -29.371 26.473 19.692 1.00 0.28 C ATOM 431 O GLU A 28 -28.945 25.432 20.157 1.00 0.35 O ATOM 432 CB GLU A 28 -28.952 27.502 21.962 1.00 0.37 C ATOM 433 CG GLU A 28 -28.849 28.849 22.693 1.00 0.39 C ATOM 434 CD GLU A 28 -27.627 28.850 23.617 1.00 0.51 C ATOM 435 OE1 GLU A 28 -27.611 28.068 24.554 1.00 0.95 O ATOM 436 OE2 GLU A 28 -26.727 29.640 23.373 1.00 0.55 O ATOM 0 H GLU A 28 -31.590 26.995 20.914 1.00 0.27 H new ATOM 0 HA GLU A 28 -29.182 28.562 20.063 1.00 0.28 H new ATOM 0 HB2 GLU A 28 -29.541 26.801 22.553 1.00 0.37 H new ATOM 0 HB3 GLU A 28 -27.960 27.065 21.845 1.00 0.37 H new ATOM 0 HG2 GLU A 28 -28.769 29.660 21.969 1.00 0.39 H new ATOM 0 HG3 GLU A 28 -29.754 29.028 23.273 1.00 0.39 H new ATOM 443 N MET A 29 -29.655 26.589 18.409 1.00 0.29 N ATOM 444 CA MET A 29 -29.462 25.438 17.465 1.00 0.34 C ATOM 445 C MET A 29 -30.412 24.279 17.809 1.00 0.28 C ATOM 446 O MET A 29 -31.130 24.315 18.794 1.00 0.30 O ATOM 447 CB MET A 29 -27.997 25.013 17.633 1.00 0.45 C ATOM 448 CG MET A 29 -27.381 24.725 16.263 1.00 0.64 C ATOM 449 SD MET A 29 -27.002 26.288 15.434 1.00 1.21 S ATOM 450 CE MET A 29 -25.407 26.592 16.234 1.00 1.74 C ATOM 0 H MET A 29 -30.015 27.439 17.976 1.00 0.29 H new ATOM 0 HA MET A 29 -29.685 25.720 16.436 1.00 0.34 H new ATOM 0 HB2 MET A 29 -27.436 25.800 18.136 1.00 0.45 H new ATOM 0 HB3 MET A 29 -27.936 24.126 18.263 1.00 0.45 H new ATOM 0 HG2 MET A 29 -26.474 24.132 16.377 1.00 0.64 H new ATOM 0 HG3 MET A 29 -28.071 24.138 15.658 1.00 0.64 H new ATOM 0 HE1 MET A 29 -25.322 27.649 16.486 1.00 1.74 H new ATOM 0 HE2 MET A 29 -25.336 25.995 17.143 1.00 1.74 H new ATOM 0 HE3 MET A 29 -24.601 26.315 15.555 1.00 1.74 H new ATOM 460 N ALA A 30 -30.423 23.252 16.997 1.00 0.43 N ATOM 461 CA ALA A 30 -31.319 22.084 17.259 1.00 0.60 C ATOM 462 C ALA A 30 -30.500 20.790 17.414 1.00 0.59 C ATOM 463 O ALA A 30 -29.280 20.866 17.381 1.00 0.58 O ATOM 464 CB ALA A 30 -32.225 22.006 16.027 1.00 0.75 C ATOM 465 OXT ALA A 30 -31.106 19.743 17.565 1.00 0.77 O ATOM 0 H ALA A 30 -29.847 23.172 16.159 1.00 0.43 H new ATOM 0 HA ALA A 30 -31.886 22.200 18.183 1.00 0.60 H new ATOM 0 HB1 ALA A 30 -32.918 21.171 16.137 1.00 0.75 H new ATOM 0 HB2 ALA A 30 -32.788 22.934 15.930 1.00 0.75 H new ATOM 0 HB3 ALA A 30 -31.615 21.857 15.136 1.00 0.75 H new TER 471 ALA A 30