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 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 -162:sc= 0.706 USER MOD Set 1.2: A 26 LYS NZ :NH3+ -159:sc= 1.72 (180deg=0.579) USER MOD Single : A 1 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 1 MET N :NH3+ 158:sc= 0.0115 (180deg=0) USER MOD Single : A 3 SER OG : rot 180:sc= 0.102 USER MOD Single : A 4 SER OG : rot 35:sc= 0.439 USER MOD Single : A 6 CYS SG : rot 180:sc= 0 USER MOD Single : A 8 SER OG : rot -49:sc= 0.46 USER MOD Single : A 9 SER OG : rot 180:sc= 0 USER MOD Single : A 10 TYR OH : rot 70:sc= 0.384 USER MOD Single : A 14 LYS NZ :NH3+ -134:sc= 1.72 (180deg=-0.238) USER MOD Single : A 17 ASN : amide:sc= 0.325 K(o=0.33,f=-8.9!) USER MOD Single : A 18 LYS NZ :NH3+ -159:sc= 0.0136 (180deg=0) USER MOD Single : A 22 LYS NZ :NH3+ -170:sc= 1.17 (180deg=1.07) USER MOD Single : A 24 CYS SG : rot 149:sc= -1.23 USER MOD Single : A 29 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 1 -12.925 39.414 5.846 1.00 3.10 N ATOM 2 CA MET A 1 -12.974 38.919 4.435 1.00 2.63 C ATOM 3 C MET A 1 -13.850 37.661 4.341 1.00 2.16 C ATOM 4 O MET A 1 -14.099 36.995 5.328 1.00 2.22 O ATOM 5 CB MET A 1 -11.521 38.592 4.071 1.00 2.61 C ATOM 6 CG MET A 1 -11.028 39.561 2.993 1.00 2.99 C ATOM 7 SD MET A 1 -10.847 41.215 3.705 1.00 3.58 S ATOM 8 CE MET A 1 -9.726 41.882 2.452 1.00 3.88 C ATOM 0 H1 MET A 1 -12.077 40.002 5.979 1.00 3.10 H new ATOM 0 H2 MET A 1 -13.774 39.981 6.045 1.00 3.10 H new ATOM 0 H3 MET A 1 -12.890 38.604 6.497 1.00 3.10 H new ATOM 0 HA MET A 1 -13.405 39.656 3.758 1.00 2.63 H new ATOM 0 HB2 MET A 1 -10.889 38.665 4.956 1.00 2.61 H new ATOM 0 HB3 MET A 1 -11.448 37.566 3.712 1.00 2.61 H new ATOM 0 HG2 MET A 1 -10.074 39.220 2.591 1.00 2.99 H new ATOM 0 HG3 MET A 1 -11.733 39.586 2.162 1.00 2.99 H new ATOM 0 HE1 MET A 1 -9.478 42.914 2.698 1.00 3.88 H new ATOM 0 HE2 MET A 1 -8.814 41.286 2.426 1.00 3.88 H new ATOM 0 HE3 MET A 1 -10.210 41.848 1.476 1.00 3.88 H new ATOM 20 N ILE A 2 -14.318 37.335 3.161 1.00 1.88 N ATOM 21 CA ILE A 2 -15.179 36.123 2.994 1.00 1.46 C ATOM 22 C ILE A 2 -14.504 35.122 2.046 1.00 1.28 C ATOM 23 O ILE A 2 -14.058 35.478 0.972 1.00 1.62 O ATOM 24 CB ILE A 2 -16.490 36.646 2.390 1.00 1.65 C ATOM 25 CG1 ILE A 2 -17.265 37.446 3.449 1.00 1.96 C ATOM 26 CG2 ILE A 2 -17.351 35.472 1.904 1.00 1.48 C ATOM 27 CD1 ILE A 2 -17.656 36.535 4.618 1.00 1.79 C ATOM 0 H ILE A 2 -14.140 37.858 2.304 1.00 1.88 H new ATOM 0 HA ILE A 2 -15.348 35.601 3.936 1.00 1.46 H new ATOM 0 HB ILE A 2 -16.257 37.292 1.544 1.00 1.65 H new ATOM 0 HG12 ILE A 2 -16.653 38.272 3.811 1.00 1.96 H new ATOM 0 HG13 ILE A 2 -18.159 37.883 3.004 1.00 1.96 H new ATOM 0 HG21 ILE A 2 -18.279 35.853 1.477 1.00 1.48 H new ATOM 0 HG22 ILE A 2 -16.806 34.911 1.145 1.00 1.48 H new ATOM 0 HG23 ILE A 2 -17.581 34.817 2.744 1.00 1.48 H new ATOM 0 HD11 ILE A 2 -18.204 37.113 5.362 1.00 1.79 H new ATOM 0 HD12 ILE A 2 -18.285 35.724 4.252 1.00 1.79 H new ATOM 0 HD13 ILE A 2 -16.756 36.120 5.072 1.00 1.79 H new ATOM 39 N SER A 3 -14.432 33.874 2.436 1.00 1.13 N ATOM 40 CA SER A 3 -13.790 32.843 1.558 1.00 1.41 C ATOM 41 C SER A 3 -14.817 32.277 0.569 1.00 1.20 C ATOM 42 O SER A 3 -14.708 32.463 -0.627 1.00 1.60 O ATOM 43 CB SER A 3 -13.293 31.753 2.512 1.00 1.77 C ATOM 44 OG SER A 3 -14.373 31.306 3.328 1.00 1.70 O ATOM 0 H SER A 3 -14.790 33.523 3.324 1.00 1.13 H new ATOM 0 HA SER A 3 -12.975 33.257 0.964 1.00 1.41 H new ATOM 0 HB2 SER A 3 -12.882 30.918 1.944 1.00 1.77 H new ATOM 0 HB3 SER A 3 -12.488 32.141 3.136 1.00 1.77 H new ATOM 0 HG SER A 3 -14.055 30.607 3.937 1.00 1.70 H new ATOM 50 N SER A 4 -15.814 31.586 1.064 1.00 0.94 N ATOM 51 CA SER A 4 -16.858 31.004 0.159 1.00 0.90 C ATOM 52 C SER A 4 -18.174 30.800 0.921 1.00 0.83 C ATOM 53 O SER A 4 -18.902 29.854 0.681 1.00 1.00 O ATOM 54 CB SER A 4 -16.282 29.660 -0.294 1.00 1.04 C ATOM 55 OG SER A 4 -15.605 29.831 -1.536 1.00 1.33 O ATOM 0 H SER A 4 -15.952 31.399 2.057 1.00 0.94 H new ATOM 0 HA SER A 4 -17.083 31.657 -0.684 1.00 0.90 H new ATOM 0 HB2 SER A 4 -15.594 29.275 0.458 1.00 1.04 H new ATOM 0 HB3 SER A 4 -17.081 28.926 -0.401 1.00 1.04 H new ATOM 0 HG SER A 4 -15.173 30.711 -1.555 1.00 1.33 H new ATOM 61 N VAL A 5 -18.486 31.683 1.836 1.00 0.75 N ATOM 62 CA VAL A 5 -19.752 31.552 2.618 1.00 0.84 C ATOM 63 C VAL A 5 -20.371 32.936 2.837 1.00 0.70 C ATOM 64 O VAL A 5 -19.674 33.913 3.043 1.00 0.69 O ATOM 65 CB VAL A 5 -19.350 30.931 3.963 1.00 1.10 C ATOM 66 CG1 VAL A 5 -20.603 30.445 4.692 1.00 1.40 C ATOM 67 CG2 VAL A 5 -18.411 29.738 3.740 1.00 1.34 C ATOM 0 H VAL A 5 -17.915 32.493 2.076 1.00 0.75 H new ATOM 0 HA VAL A 5 -20.489 30.939 2.100 1.00 0.84 H new ATOM 0 HB VAL A 5 -18.837 31.686 4.558 1.00 1.10 H new ATOM 0 HG11 VAL A 5 -20.320 30.004 5.648 1.00 1.40 H new ATOM 0 HG12 VAL A 5 -21.273 31.287 4.866 1.00 1.40 H new ATOM 0 HG13 VAL A 5 -21.111 29.697 4.083 1.00 1.40 H new ATOM 0 HG21 VAL A 5 -18.134 29.308 4.703 1.00 1.34 H new ATOM 0 HG22 VAL A 5 -18.918 28.984 3.138 1.00 1.34 H new ATOM 0 HG23 VAL A 5 -17.513 30.074 3.221 1.00 1.34 H new ATOM 77 N CYS A 6 -21.671 33.023 2.798 1.00 0.71 N ATOM 78 CA CYS A 6 -22.349 34.338 3.005 1.00 0.61 C ATOM 79 C CYS A 6 -23.450 34.209 4.061 1.00 0.55 C ATOM 80 O CYS A 6 -23.697 33.141 4.589 1.00 0.60 O ATOM 81 CB CYS A 6 -22.961 34.686 1.649 1.00 0.69 C ATOM 82 SG CYS A 6 -21.659 35.227 0.512 1.00 0.88 S ATOM 0 H CYS A 6 -22.299 32.237 2.631 1.00 0.71 H new ATOM 0 HA CYS A 6 -21.657 35.104 3.355 1.00 0.61 H new ATOM 0 HB2 CYS A 6 -23.478 33.818 1.239 1.00 0.69 H new ATOM 0 HB3 CYS A 6 -23.705 35.474 1.766 1.00 0.69 H new ATOM 0 HG CYS A 6 -22.184 35.520 -0.641 1.00 0.88 H new ATOM 88 N VAL A 7 -24.117 35.292 4.364 1.00 0.51 N ATOM 89 CA VAL A 7 -25.215 35.243 5.379 1.00 0.48 C ATOM 90 C VAL A 7 -26.456 35.971 4.845 1.00 0.49 C ATOM 91 O VAL A 7 -26.376 36.739 3.906 1.00 0.53 O ATOM 92 CB VAL A 7 -24.672 35.954 6.627 1.00 0.53 C ATOM 93 CG1 VAL A 7 -25.547 35.609 7.833 1.00 0.56 C ATOM 94 CG2 VAL A 7 -23.234 35.500 6.911 1.00 0.60 C ATOM 0 H VAL A 7 -23.950 36.210 3.953 1.00 0.51 H new ATOM 0 HA VAL A 7 -25.510 34.218 5.605 1.00 0.48 H new ATOM 0 HB VAL A 7 -24.684 37.030 6.451 1.00 0.53 H new ATOM 0 HG11 VAL A 7 -25.161 36.114 8.719 1.00 0.56 H new ATOM 0 HG12 VAL A 7 -26.570 35.936 7.646 1.00 0.56 H new ATOM 0 HG13 VAL A 7 -25.534 34.531 7.995 1.00 0.56 H new ATOM 0 HG21 VAL A 7 -22.860 36.011 7.798 1.00 0.60 H new ATOM 0 HG22 VAL A 7 -23.219 34.423 7.079 1.00 0.60 H new ATOM 0 HG23 VAL A 7 -22.601 35.743 6.058 1.00 0.60 H new ATOM 104 N SER A 8 -27.602 35.729 5.442 1.00 0.50 N ATOM 105 CA SER A 8 -28.871 36.394 4.987 1.00 0.54 C ATOM 106 C SER A 8 -29.039 36.277 3.459 1.00 0.51 C ATOM 107 O SER A 8 -29.570 37.163 2.814 1.00 0.55 O ATOM 108 CB SER A 8 -28.724 37.856 5.410 1.00 0.62 C ATOM 109 OG SER A 8 -29.955 38.536 5.192 1.00 0.70 O ATOM 0 H SER A 8 -27.714 35.094 6.232 1.00 0.50 H new ATOM 0 HA SER A 8 -29.754 35.929 5.425 1.00 0.54 H new ATOM 0 HB2 SER A 8 -28.444 37.916 6.462 1.00 0.62 H new ATOM 0 HB3 SER A 8 -27.926 38.333 4.840 1.00 0.62 H new ATOM 0 HG SER A 8 -30.274 38.352 4.284 1.00 0.70 H new ATOM 115 N SER A 9 -28.590 35.189 2.883 1.00 0.49 N ATOM 116 CA SER A 9 -28.715 35.001 1.402 1.00 0.49 C ATOM 117 C SER A 9 -28.545 33.522 1.044 1.00 0.48 C ATOM 118 O SER A 9 -29.345 32.952 0.328 1.00 0.50 O ATOM 119 CB SER A 9 -27.589 35.840 0.793 1.00 0.51 C ATOM 120 OG SER A 9 -27.566 35.645 -0.616 1.00 0.72 O ATOM 0 H SER A 9 -28.140 34.418 3.377 1.00 0.49 H new ATOM 0 HA SER A 9 -29.692 35.308 1.027 1.00 0.49 H new ATOM 0 HB2 SER A 9 -27.741 36.895 1.023 1.00 0.51 H new ATOM 0 HB3 SER A 9 -26.631 35.553 1.227 1.00 0.51 H new ATOM 0 HG SER A 9 -26.847 36.182 -1.009 1.00 0.72 H new ATOM 126 N TYR A 10 -27.503 32.906 1.546 1.00 0.47 N ATOM 127 CA TYR A 10 -27.250 31.456 1.263 1.00 0.47 C ATOM 128 C TYR A 10 -28.458 30.590 1.676 1.00 0.43 C ATOM 129 O TYR A 10 -29.431 31.084 2.213 1.00 0.40 O ATOM 130 CB TYR A 10 -25.989 31.103 2.073 1.00 0.48 C ATOM 131 CG TYR A 10 -26.296 31.019 3.554 1.00 0.43 C ATOM 132 CD1 TYR A 10 -26.565 32.179 4.293 1.00 0.43 C ATOM 133 CD2 TYR A 10 -26.297 29.774 4.187 1.00 0.43 C ATOM 134 CE1 TYR A 10 -26.836 32.089 5.660 1.00 0.41 C ATOM 135 CE2 TYR A 10 -26.568 29.685 5.557 1.00 0.41 C ATOM 136 CZ TYR A 10 -26.838 30.843 6.293 1.00 0.40 C ATOM 137 OH TYR A 10 -27.115 30.754 7.640 1.00 0.42 O ATOM 0 H TYR A 10 -26.808 33.350 2.147 1.00 0.47 H new ATOM 0 HA TYR A 10 -27.106 31.265 0.200 1.00 0.47 H new ATOM 0 HB2 TYR A 10 -25.586 30.151 1.728 1.00 0.48 H new ATOM 0 HB3 TYR A 10 -25.220 31.856 1.900 1.00 0.48 H new ATOM 0 HD1 TYR A 10 -26.563 33.143 3.805 1.00 0.43 H new ATOM 0 HD2 TYR A 10 -26.089 28.879 3.619 1.00 0.43 H new ATOM 0 HE1 TYR A 10 -27.044 32.983 6.229 1.00 0.41 H new ATOM 0 HE2 TYR A 10 -26.569 28.722 6.046 1.00 0.41 H new ATOM 0 HH TYR A 10 -28.061 30.960 7.794 1.00 0.42 H new ATOM 147 N ARG A 11 -28.402 29.305 1.403 1.00 0.48 N ATOM 148 CA ARG A 11 -29.540 28.375 1.742 1.00 0.49 C ATOM 149 C ARG A 11 -30.217 28.748 3.070 1.00 0.42 C ATOM 150 O ARG A 11 -31.425 28.879 3.138 1.00 0.49 O ATOM 151 CB ARG A 11 -28.896 26.989 1.842 1.00 0.56 C ATOM 152 CG ARG A 11 -28.689 26.417 0.436 1.00 0.73 C ATOM 153 CD ARG A 11 -29.604 25.207 0.230 1.00 0.89 C ATOM 154 NE ARG A 11 -28.760 24.020 0.559 1.00 1.09 N ATOM 155 CZ ARG A 11 -27.919 23.550 -0.319 1.00 1.25 C ATOM 156 NH1 ARG A 11 -28.339 22.751 -1.257 1.00 1.42 N ATOM 157 NH2 ARG A 11 -26.661 23.878 -0.254 1.00 1.53 N ATOM 0 H ARG A 11 -27.606 28.852 0.953 1.00 0.48 H new ATOM 0 HA ARG A 11 -30.326 28.424 0.988 1.00 0.49 H new ATOM 0 HB2 ARG A 11 -27.941 27.057 2.362 1.00 0.56 H new ATOM 0 HB3 ARG A 11 -29.531 26.323 2.427 1.00 0.56 H new ATOM 0 HG2 ARG A 11 -28.905 27.180 -0.312 1.00 0.73 H new ATOM 0 HG3 ARG A 11 -27.648 26.124 0.302 1.00 0.73 H new ATOM 0 HD2 ARG A 11 -30.479 25.260 0.878 1.00 0.89 H new ATOM 0 HD3 ARG A 11 -29.969 25.159 -0.796 1.00 0.89 H new ATOM 0 HE ARG A 11 -28.842 23.576 1.473 1.00 1.09 H new ATOM 0 HH11 ARG A 11 -29.325 22.494 -1.304 1.00 1.42 H new ATOM 0 HH12 ARG A 11 -27.682 22.382 -1.945 1.00 1.42 H new ATOM 0 HH21 ARG A 11 -26.334 24.502 0.484 1.00 1.53 H new ATOM 0 HH22 ARG A 11 -26.002 23.511 -0.941 1.00 1.53 H new ATOM 171 N GLY A 12 -29.453 28.923 4.114 1.00 0.36 N ATOM 172 CA GLY A 12 -30.048 29.290 5.435 1.00 0.33 C ATOM 173 C GLY A 12 -30.134 30.809 5.560 1.00 0.32 C ATOM 174 O GLY A 12 -29.495 31.408 6.403 1.00 0.34 O ATOM 0 H GLY A 12 -28.437 28.828 4.111 1.00 0.36 H new ATOM 0 HA2 GLY A 12 -31.041 28.851 5.531 1.00 0.33 H new ATOM 0 HA3 GLY A 12 -29.440 28.883 6.243 1.00 0.33 H new ATOM 178 N ARG A 13 -30.931 31.431 4.729 1.00 0.35 N ATOM 179 CA ARG A 13 -31.085 32.924 4.777 1.00 0.41 C ATOM 180 C ARG A 13 -31.410 33.411 6.201 1.00 0.39 C ATOM 181 O ARG A 13 -31.219 34.569 6.519 1.00 0.44 O ATOM 182 CB ARG A 13 -32.247 33.236 3.828 1.00 0.48 C ATOM 183 CG ARG A 13 -31.806 33.008 2.384 1.00 0.51 C ATOM 184 CD ARG A 13 -32.387 31.687 1.876 1.00 0.50 C ATOM 185 NE ARG A 13 -32.791 31.964 0.472 1.00 0.59 N ATOM 186 CZ ARG A 13 -32.285 31.267 -0.503 1.00 0.58 C ATOM 187 NH1 ARG A 13 -31.033 31.417 -0.829 1.00 0.55 N ATOM 188 NH2 ARG A 13 -33.029 30.416 -1.148 1.00 0.68 N ATOM 0 H ARG A 13 -31.488 30.967 4.011 1.00 0.35 H new ATOM 0 HA ARG A 13 -30.163 33.428 4.486 1.00 0.41 H new ATOM 0 HB2 ARG A 13 -33.101 32.601 4.062 1.00 0.48 H new ATOM 0 HB3 ARG A 13 -32.571 34.268 3.961 1.00 0.48 H new ATOM 0 HG2 ARG A 13 -32.143 33.832 1.755 1.00 0.51 H new ATOM 0 HG3 ARG A 13 -30.718 32.986 2.324 1.00 0.51 H new ATOM 0 HD2 ARG A 13 -31.649 30.886 1.925 1.00 0.50 H new ATOM 0 HD3 ARG A 13 -33.239 31.372 2.478 1.00 0.50 H new ATOM 0 HE ARG A 13 -33.466 32.702 0.273 1.00 0.59 H new ATOM 0 HH11 ARG A 13 -30.449 32.081 -0.320 1.00 0.55 H new ATOM 0 HH12 ARG A 13 -30.636 30.871 -1.593 1.00 0.55 H new ATOM 0 HH21 ARG A 13 -34.008 30.296 -0.889 1.00 0.68 H new ATOM 0 HH22 ARG A 13 -32.633 29.869 -1.913 1.00 0.68 H new ATOM 202 N LYS A 14 -31.885 32.536 7.058 1.00 0.35 N ATOM 203 CA LYS A 14 -32.210 32.939 8.467 1.00 0.36 C ATOM 204 C LYS A 14 -30.965 33.526 9.142 1.00 0.38 C ATOM 205 O LYS A 14 -31.066 34.387 9.993 1.00 0.44 O ATOM 206 CB LYS A 14 -32.625 31.647 9.193 1.00 0.33 C ATOM 207 CG LYS A 14 -33.550 30.776 8.326 1.00 0.33 C ATOM 208 CD LYS A 14 -34.509 31.647 7.509 1.00 0.39 C ATOM 209 CE LYS A 14 -35.887 30.979 7.436 1.00 0.46 C ATOM 210 NZ LYS A 14 -35.665 29.678 6.734 1.00 0.58 N ATOM 0 H LYS A 14 -32.063 31.555 6.841 1.00 0.35 H new ATOM 0 HA LYS A 14 -32.998 33.692 8.495 1.00 0.36 H new ATOM 0 HB2 LYS A 14 -31.734 31.078 9.459 1.00 0.33 H new ATOM 0 HB3 LYS A 14 -33.132 31.900 10.124 1.00 0.33 H new ATOM 0 HG2 LYS A 14 -32.952 30.158 7.656 1.00 0.33 H new ATOM 0 HG3 LYS A 14 -34.119 30.098 8.962 1.00 0.33 H new ATOM 0 HD2 LYS A 14 -34.597 32.633 7.965 1.00 0.39 H new ATOM 0 HD3 LYS A 14 -34.113 31.795 6.504 1.00 0.39 H new ATOM 0 HE2 LYS A 14 -36.300 30.822 8.432 1.00 0.46 H new ATOM 0 HE3 LYS A 14 -36.597 31.602 6.892 1.00 0.46 H new ATOM 0 HZ1 LYS A 14 -36.396 29.547 6.006 1.00 0.58 H new ATOM 0 HZ2 LYS A 14 -34.727 29.681 6.285 1.00 0.58 H new ATOM 0 HZ3 LYS A 14 -35.717 28.899 7.421 1.00 0.58 H new HETATM 224 N SEP A 15 -29.811 33.029 8.745 1.00 0.36 N HETATM 225 CA SEP A 15 -28.463 33.462 9.286 1.00 0.40 C HETATM 226 CB SEP A 15 -28.643 34.775 10.056 1.00 0.45 C HETATM 227 OG SEP A 15 -27.357 35.372 10.273 1.00 0.53 O HETATM 228 C SEP A 15 -27.882 32.383 10.207 1.00 0.39 C HETATM 229 O SEP A 15 -26.679 32.263 10.338 1.00 0.45 O HETATM 230 P SEP A 15 -26.946 35.938 11.725 1.00 0.55 P HETATM 231 O1P SEP A 15 -27.257 34.902 12.733 1.00 0.66 O HETATM 232 O2P SEP A 15 -25.574 36.491 11.635 1.00 0.68 O HETATM 233 O3P SEP A 15 -27.970 37.161 11.927 1.00 0.74 O HETATM 0 HB3 SEP A 15 -29.283 35.455 9.495 1.00 0.45 H new HETATM 0 HB2 SEP A 15 -29.136 34.587 11.010 1.00 0.45 H new HETATM 0 HA SEP A 15 -27.768 33.609 8.460 1.00 0.40 H new HETATM 0 H2 SEP A 15 -29.890 32.170 8.201 1.00 0.36 H new ATOM 239 N GLY A 16 -28.715 31.590 10.840 1.00 0.36 N ATOM 240 CA GLY A 16 -28.190 30.519 11.736 1.00 0.39 C ATOM 241 C GLY A 16 -28.119 31.031 13.176 1.00 0.40 C ATOM 242 O GLY A 16 -28.002 32.217 13.421 1.00 0.47 O ATOM 0 H GLY A 16 -29.732 31.641 10.773 1.00 0.36 H new ATOM 0 HA2 GLY A 16 -28.835 29.642 11.684 1.00 0.39 H new ATOM 0 HA3 GLY A 16 -27.200 30.207 11.403 1.00 0.39 H new ATOM 246 N ASN A 17 -28.184 30.142 14.134 1.00 0.43 N ATOM 247 CA ASN A 17 -28.115 30.576 15.564 1.00 0.48 C ATOM 248 C ASN A 17 -26.660 30.896 15.946 1.00 0.57 C ATOM 249 O ASN A 17 -25.978 30.098 16.561 1.00 0.67 O ATOM 250 CB ASN A 17 -28.644 29.385 16.372 1.00 0.54 C ATOM 251 CG ASN A 17 -30.120 29.147 16.040 1.00 0.52 C ATOM 252 OD1 ASN A 17 -30.879 30.081 15.879 1.00 0.60 O ATOM 253 ND2 ASN A 17 -30.561 27.925 15.927 1.00 0.68 N ATOM 0 H ASN A 17 -28.282 29.137 13.990 1.00 0.43 H new ATOM 0 HA ASN A 17 -28.698 31.478 15.754 1.00 0.48 H new ATOM 0 HB2 ASN A 17 -28.062 28.492 16.144 1.00 0.54 H new ATOM 0 HB3 ASN A 17 -28.528 29.577 17.439 1.00 0.54 H new ATOM 0 HD21 ASN A 17 -31.542 27.755 15.704 1.00 0.68 H new ATOM 0 HD22 ASN A 17 -29.925 27.139 16.062 1.00 0.68 H new ATOM 260 N LYS A 18 -26.185 32.064 15.577 1.00 0.58 N ATOM 261 CA LYS A 18 -24.774 32.456 15.908 1.00 0.70 C ATOM 262 C LYS A 18 -24.588 32.558 17.431 1.00 0.76 C ATOM 263 O LYS A 18 -25.554 32.539 18.171 1.00 0.74 O ATOM 264 CB LYS A 18 -24.582 33.835 15.258 1.00 0.69 C ATOM 265 CG LYS A 18 -24.174 33.673 13.788 1.00 0.78 C ATOM 266 CD LYS A 18 -22.888 34.463 13.517 1.00 0.90 C ATOM 267 CE LYS A 18 -23.142 35.960 13.732 1.00 0.94 C ATOM 268 NZ LYS A 18 -22.568 36.632 12.530 1.00 1.01 N ATOM 0 H LYS A 18 -26.715 32.765 15.059 1.00 0.58 H new ATOM 0 HA LYS A 18 -24.051 31.724 15.547 1.00 0.70 H new ATOM 0 HB2 LYS A 18 -25.506 34.409 15.326 1.00 0.69 H new ATOM 0 HB3 LYS A 18 -23.818 34.396 15.796 1.00 0.69 H new ATOM 0 HG2 LYS A 18 -24.020 32.619 13.558 1.00 0.78 H new ATOM 0 HG3 LYS A 18 -24.974 34.028 13.138 1.00 0.78 H new ATOM 0 HD2 LYS A 18 -22.094 34.121 14.180 1.00 0.90 H new ATOM 0 HD3 LYS A 18 -22.550 34.285 12.496 1.00 0.90 H new ATOM 0 HE2 LYS A 18 -24.208 36.169 13.828 1.00 0.94 H new ATOM 0 HE3 LYS A 18 -22.664 36.313 14.646 1.00 0.94 H new ATOM 0 HZ1 LYS A 18 -22.378 37.631 12.748 1.00 1.01 H new ATOM 0 HZ2 LYS A 18 -21.681 36.162 12.260 1.00 1.01 H new ATOM 0 HZ3 LYS A 18 -23.245 36.572 11.743 1.00 1.01 H new ATOM 282 N PRO A 19 -23.344 32.670 17.852 1.00 0.85 N ATOM 283 CA PRO A 19 -23.098 32.779 19.317 1.00 0.93 C ATOM 284 C PRO A 19 -23.927 33.914 19.967 1.00 0.84 C ATOM 285 O PRO A 19 -24.478 33.713 21.035 1.00 0.91 O ATOM 286 CB PRO A 19 -21.580 32.957 19.434 1.00 1.04 C ATOM 287 CG PRO A 19 -21.130 33.463 18.109 1.00 1.01 C ATOM 288 CD PRO A 19 -22.105 32.931 17.093 1.00 0.94 C ATOM 0 HA PRO A 19 -23.427 31.899 19.870 1.00 0.93 H new ATOM 0 HB2 PRO A 19 -21.328 33.661 20.228 1.00 1.04 H new ATOM 0 HB3 PRO A 19 -21.093 32.013 19.679 1.00 1.04 H new ATOM 0 HG2 PRO A 19 -21.112 34.553 18.096 1.00 1.01 H new ATOM 0 HG3 PRO A 19 -20.117 33.125 17.889 1.00 1.01 H new ATOM 0 HD2 PRO A 19 -22.276 33.653 16.295 1.00 0.94 H new ATOM 0 HD3 PRO A 19 -21.730 32.021 16.625 1.00 0.94 H new ATOM 296 N PRO A 20 -24.049 35.040 19.295 1.00 0.73 N ATOM 297 CA PRO A 20 -24.903 36.116 19.878 1.00 0.68 C ATOM 298 C PRO A 20 -26.262 36.097 19.176 1.00 0.58 C ATOM 299 O PRO A 20 -26.351 35.800 17.998 1.00 0.58 O ATOM 300 CB PRO A 20 -24.158 37.407 19.576 1.00 0.69 C ATOM 301 CG PRO A 20 -23.342 37.084 18.384 1.00 0.73 C ATOM 302 CD PRO A 20 -22.957 35.640 18.522 1.00 0.79 C ATOM 0 HA PRO A 20 -25.080 35.998 20.947 1.00 0.68 H new ATOM 0 HB2 PRO A 20 -24.847 38.227 19.377 1.00 0.69 H new ATOM 0 HB3 PRO A 20 -23.533 37.712 20.416 1.00 0.69 H new ATOM 0 HG2 PRO A 20 -23.908 37.251 17.467 1.00 0.73 H new ATOM 0 HG3 PRO A 20 -22.458 37.720 18.333 1.00 0.73 H new ATOM 0 HD2 PRO A 20 -22.852 35.163 17.548 1.00 0.79 H new ATOM 0 HD3 PRO A 20 -22.001 35.531 19.035 1.00 0.79 H new HETATM 310 N SEP A 21 -27.316 36.402 19.887 1.00 0.54 N HETATM 311 CA SEP A 21 -28.683 36.387 19.265 1.00 0.48 C HETATM 312 CB SEP A 21 -28.708 37.585 18.310 1.00 0.46 C HETATM 313 OG SEP A 21 -30.051 38.073 18.195 1.00 0.43 O HETATM 314 C SEP A 21 -28.897 35.070 18.497 1.00 0.49 C HETATM 315 O SEP A 21 -29.220 35.065 17.324 1.00 0.44 O HETATM 316 P SEP A 21 -30.933 37.749 16.886 1.00 0.66 P HETATM 317 O1P SEP A 21 -30.114 38.045 15.689 1.00 1.05 O HETATM 318 O2P SEP A 21 -31.538 36.409 17.054 1.00 0.99 O HETATM 319 O3P SEP A 21 -32.108 38.843 16.976 1.00 0.74 O HETATM 0 HB3 SEP A 21 -28.053 38.374 18.681 1.00 0.46 H new HETATM 0 HB2 SEP A 21 -28.331 37.291 17.330 1.00 0.46 H new HETATM 0 HA SEP A 21 -29.477 36.454 20.009 1.00 0.48 H new ATOM 325 N LYS A 22 -28.704 33.952 19.156 1.00 0.60 N ATOM 326 CA LYS A 22 -28.878 32.626 18.476 1.00 0.68 C ATOM 327 C LYS A 22 -30.370 32.291 18.300 1.00 0.61 C ATOM 328 O LYS A 22 -30.866 31.307 18.817 1.00 0.73 O ATOM 329 CB LYS A 22 -28.180 31.606 19.391 1.00 0.88 C ATOM 330 CG LYS A 22 -28.796 31.630 20.797 1.00 0.95 C ATOM 331 CD LYS A 22 -27.744 32.089 21.814 1.00 1.15 C ATOM 332 CE LYS A 22 -26.596 31.076 21.865 1.00 1.46 C ATOM 333 NZ LYS A 22 -25.458 31.814 22.487 1.00 1.57 N ATOM 0 H LYS A 22 -28.433 33.899 20.138 1.00 0.60 H new ATOM 0 HA LYS A 22 -28.449 32.623 17.474 1.00 0.68 H new ATOM 0 HB2 LYS A 22 -28.270 30.606 18.966 1.00 0.88 H new ATOM 0 HB3 LYS A 22 -27.115 31.832 19.451 1.00 0.88 H new ATOM 0 HG2 LYS A 22 -29.653 32.303 20.817 1.00 0.95 H new ATOM 0 HG3 LYS A 22 -29.163 30.638 21.061 1.00 0.95 H new ATOM 0 HD2 LYS A 22 -27.362 33.072 21.538 1.00 1.15 H new ATOM 0 HD3 LYS A 22 -28.197 32.189 22.800 1.00 1.15 H new ATOM 0 HE2 LYS A 22 -26.868 30.200 22.454 1.00 1.46 H new ATOM 0 HE3 LYS A 22 -26.338 30.721 20.867 1.00 1.46 H new ATOM 0 HZ1 LYS A 22 -24.590 31.248 22.403 1.00 1.57 H new ATOM 0 HZ2 LYS A 22 -25.327 32.724 22.000 1.00 1.57 H new ATOM 0 HZ3 LYS A 22 -25.663 31.986 23.492 1.00 1.57 H new ATOM 347 N THR A 23 -31.083 33.112 17.573 1.00 0.46 N ATOM 348 CA THR A 23 -32.544 32.867 17.351 1.00 0.44 C ATOM 349 C THR A 23 -32.882 32.832 15.844 1.00 0.34 C ATOM 350 O THR A 23 -33.945 32.388 15.458 1.00 0.38 O ATOM 351 CB THR A 23 -33.235 34.040 18.067 1.00 0.50 C ATOM 352 OG1 THR A 23 -33.637 33.619 19.365 1.00 0.62 O ATOM 353 CG2 THR A 23 -34.465 34.512 17.289 1.00 0.49 C ATOM 0 H THR A 23 -30.715 33.948 17.119 1.00 0.46 H new ATOM 0 HA THR A 23 -32.872 31.902 17.737 1.00 0.44 H new ATOM 0 HB THR A 23 -32.531 34.869 18.135 1.00 0.50 H new ATOM 0 HG1 THR A 23 -34.312 34.237 19.715 1.00 0.62 H new ATOM 0 HG21 THR A 23 -34.934 35.342 17.818 1.00 0.49 H new ATOM 0 HG22 THR A 23 -34.163 34.840 16.295 1.00 0.49 H new ATOM 0 HG23 THR A 23 -35.176 33.691 17.199 1.00 0.49 H new ATOM 361 N CYS A 24 -31.991 33.296 14.995 1.00 0.28 N ATOM 362 CA CYS A 24 -32.258 33.298 13.517 1.00 0.27 C ATOM 363 C CYS A 24 -32.814 31.947 13.041 1.00 0.26 C ATOM 364 O CYS A 24 -33.835 31.891 12.388 1.00 0.34 O ATOM 365 CB CYS A 24 -30.896 33.565 12.876 1.00 0.34 C ATOM 366 SG CYS A 24 -30.473 35.315 13.067 1.00 0.57 S ATOM 0 H CYS A 24 -31.084 33.676 15.265 1.00 0.28 H new ATOM 0 HA CYS A 24 -33.005 34.044 13.247 1.00 0.27 H new ATOM 0 HB2 CYS A 24 -30.133 32.942 13.344 1.00 0.34 H new ATOM 0 HB3 CYS A 24 -30.921 33.299 11.819 1.00 0.34 H new ATOM 0 HG CYS A 24 -29.183 35.441 13.167 1.00 0.57 H new ATOM 372 N LEU A 25 -32.148 30.864 13.356 1.00 0.28 N ATOM 373 CA LEU A 25 -32.639 29.520 12.912 1.00 0.35 C ATOM 374 C LEU A 25 -33.638 28.936 13.914 1.00 0.42 C ATOM 375 O LEU A 25 -34.565 28.243 13.541 1.00 0.58 O ATOM 376 CB LEU A 25 -31.394 28.633 12.874 1.00 0.46 C ATOM 377 CG LEU A 25 -30.933 28.440 11.432 1.00 0.50 C ATOM 378 CD1 LEU A 25 -29.724 27.503 11.411 1.00 0.65 C ATOM 379 CD2 LEU A 25 -32.067 27.825 10.611 1.00 0.48 C ATOM 0 H LEU A 25 -31.286 30.851 13.901 1.00 0.28 H new ATOM 0 HA LEU A 25 -33.147 29.587 11.950 1.00 0.35 H new ATOM 0 HB2 LEU A 25 -30.596 29.087 13.462 1.00 0.46 H new ATOM 0 HB3 LEU A 25 -31.613 27.666 13.327 1.00 0.46 H new ATOM 0 HG LEU A 25 -30.658 29.404 11.004 1.00 0.50 H new ATOM 0 HD11 LEU A 25 -29.391 27.362 10.383 1.00 0.65 H new ATOM 0 HD12 LEU A 25 -28.916 27.939 11.998 1.00 0.65 H new ATOM 0 HD13 LEU A 25 -30.003 26.539 11.837 1.00 0.65 H new ATOM 0 HD21 LEU A 25 -31.737 27.687 9.581 1.00 0.48 H new ATOM 0 HD22 LEU A 25 -32.342 26.860 11.036 1.00 0.48 H new ATOM 0 HD23 LEU A 25 -32.931 28.489 10.630 1.00 0.48 H new ATOM 391 N LYS A 26 -33.410 29.192 15.179 1.00 0.48 N ATOM 392 CA LYS A 26 -34.285 28.652 16.282 1.00 0.58 C ATOM 393 C LYS A 26 -35.720 28.346 15.813 1.00 0.60 C ATOM 394 O LYS A 26 -36.091 27.198 15.652 1.00 0.71 O ATOM 395 CB LYS A 26 -34.296 29.752 17.347 1.00 0.61 C ATOM 396 CG LYS A 26 -33.557 29.276 18.598 1.00 0.72 C ATOM 397 CD LYS A 26 -33.669 30.339 19.700 1.00 0.74 C ATOM 398 CE LYS A 26 -35.145 30.588 20.044 1.00 0.78 C ATOM 399 NZ LYS A 26 -35.481 31.907 19.423 1.00 0.70 N ATOM 0 H LYS A 26 -32.635 29.768 15.507 1.00 0.48 H new ATOM 0 HA LYS A 26 -33.897 27.702 16.650 1.00 0.58 H new ATOM 0 HB2 LYS A 26 -33.823 30.653 16.956 1.00 0.61 H new ATOM 0 HB3 LYS A 26 -35.323 30.015 17.599 1.00 0.61 H new ATOM 0 HG2 LYS A 26 -33.979 28.333 18.945 1.00 0.72 H new ATOM 0 HG3 LYS A 26 -32.509 29.089 18.364 1.00 0.72 H new ATOM 0 HD2 LYS A 26 -33.131 30.011 20.589 1.00 0.74 H new ATOM 0 HD3 LYS A 26 -33.203 31.267 19.370 1.00 0.74 H new ATOM 0 HE2 LYS A 26 -35.780 29.795 19.649 1.00 0.78 H new ATOM 0 HE3 LYS A 26 -35.298 30.611 21.123 1.00 0.78 H new ATOM 0 HZ1 LYS A 26 -36.318 32.308 19.892 1.00 0.70 H new ATOM 0 HZ2 LYS A 26 -34.677 32.558 19.533 1.00 0.70 H new ATOM 0 HZ3 LYS A 26 -35.682 31.773 18.411 1.00 0.70 H new ATOM 413 N GLU A 27 -36.526 29.357 15.602 1.00 0.59 N ATOM 414 CA GLU A 27 -37.936 29.116 15.151 1.00 0.66 C ATOM 415 C GLU A 27 -38.090 29.430 13.653 1.00 0.61 C ATOM 416 O GLU A 27 -39.117 29.910 13.210 1.00 0.79 O ATOM 417 CB GLU A 27 -38.801 30.054 16.007 1.00 0.75 C ATOM 418 CG GLU A 27 -38.411 31.520 15.757 1.00 0.68 C ATOM 419 CD GLU A 27 -37.604 32.043 16.946 1.00 0.67 C ATOM 420 OE1 GLU A 27 -36.395 31.889 16.926 1.00 0.62 O ATOM 421 OE2 GLU A 27 -38.206 32.578 17.861 1.00 0.88 O ATOM 0 H GLU A 27 -36.271 30.337 15.722 1.00 0.59 H new ATOM 0 HA GLU A 27 -38.232 28.074 15.275 1.00 0.66 H new ATOM 0 HB2 GLU A 27 -39.854 29.906 15.769 1.00 0.75 H new ATOM 0 HB3 GLU A 27 -38.675 29.813 17.062 1.00 0.75 H new ATOM 0 HG2 GLU A 27 -37.824 31.600 14.842 1.00 0.68 H new ATOM 0 HG3 GLU A 27 -39.306 32.126 15.616 1.00 0.68 H new ATOM 428 N GLU A 28 -37.075 29.156 12.873 1.00 0.50 N ATOM 429 CA GLU A 28 -37.147 29.430 11.407 1.00 0.47 C ATOM 430 C GLU A 28 -36.712 28.197 10.606 1.00 0.44 C ATOM 431 O GLU A 28 -37.383 27.792 9.677 1.00 0.53 O ATOM 432 CB GLU A 28 -36.172 30.584 11.176 1.00 0.41 C ATOM 433 CG GLU A 28 -36.908 31.921 11.317 1.00 0.47 C ATOM 434 CD GLU A 28 -36.553 32.828 10.136 1.00 0.46 C ATOM 435 OE1 GLU A 28 -35.483 33.413 10.164 1.00 0.44 O ATOM 436 OE2 GLU A 28 -37.355 32.918 9.222 1.00 0.64 O ATOM 0 H GLU A 28 -36.194 28.752 13.192 1.00 0.50 H new ATOM 0 HA GLU A 28 -38.160 29.673 11.085 1.00 0.47 H new ATOM 0 HB2 GLU A 28 -35.354 30.531 11.895 1.00 0.41 H new ATOM 0 HB3 GLU A 28 -35.729 30.505 10.183 1.00 0.41 H new ATOM 0 HG2 GLU A 28 -37.985 31.754 11.350 1.00 0.47 H new ATOM 0 HG3 GLU A 28 -36.632 32.403 12.255 1.00 0.47 H new ATOM 443 N MET A 29 -35.587 27.607 10.961 1.00 0.41 N ATOM 444 CA MET A 29 -35.076 26.398 10.230 1.00 0.47 C ATOM 445 C MET A 29 -34.678 26.766 8.791 1.00 0.50 C ATOM 446 O MET A 29 -35.184 27.715 8.220 1.00 0.54 O ATOM 447 CB MET A 29 -36.230 25.389 10.241 1.00 0.58 C ATOM 448 CG MET A 29 -35.674 23.970 10.396 1.00 0.76 C ATOM 449 SD MET A 29 -36.732 23.029 11.524 1.00 1.72 S ATOM 450 CE MET A 29 -35.958 23.567 13.069 1.00 2.36 C ATOM 0 H MET A 29 -34.997 27.916 11.734 1.00 0.41 H new ATOM 0 HA MET A 29 -34.184 25.986 10.702 1.00 0.47 H new ATOM 0 HB2 MET A 29 -36.914 25.613 11.059 1.00 0.58 H new ATOM 0 HB3 MET A 29 -36.803 25.467 9.317 1.00 0.58 H new ATOM 0 HG2 MET A 29 -35.630 23.477 9.425 1.00 0.76 H new ATOM 0 HG3 MET A 29 -34.655 24.007 10.781 1.00 0.76 H new ATOM 0 HE1 MET A 29 -36.464 23.097 13.912 1.00 2.36 H new ATOM 0 HE2 MET A 29 -34.907 23.277 13.070 1.00 2.36 H new ATOM 0 HE3 MET A 29 -36.036 24.651 13.157 1.00 2.36 H new ATOM 460 N ALA A 30 -33.767 26.022 8.207 1.00 0.71 N ATOM 461 CA ALA A 30 -33.315 26.315 6.807 1.00 0.93 C ATOM 462 C ALA A 30 -32.836 27.778 6.689 1.00 0.92 C ATOM 463 O ALA A 30 -33.327 28.490 5.822 1.00 0.92 O ATOM 464 CB ALA A 30 -34.544 26.048 5.926 1.00 1.04 C ATOM 465 OXT ALA A 30 -31.979 28.159 7.472 1.00 1.02 O ATOM 0 H ALA A 30 -33.314 25.219 8.643 1.00 0.71 H new ATOM 0 HA ALA A 30 -32.470 25.697 6.505 1.00 0.93 H new ATOM 0 HB1 ALA A 30 -34.293 26.241 4.883 1.00 1.04 H new ATOM 0 HB2 ALA A 30 -34.854 25.009 6.039 1.00 1.04 H new ATOM 0 HB3 ALA A 30 -35.359 26.704 6.230 1.00 1.04 H new TER 471 ALA A 30