USER MOD reduce.3.24.130724 H: found=0, std=0, add=233, rem=0, adj=12 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 Single : A 1 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 1 MET N :NH3+ -143:sc= 0.8 (180deg=-0.797!) USER MOD Single : A 3 SER OG : rot 180:sc= 0.291 USER MOD Single : A 4 SER OG : rot 180:sc= 0 USER MOD Single : A 6 CYS SG : rot 180:sc= 0 USER MOD Single : A 8 SER OG : rot -52:sc= 0.564 USER MOD Single : A 9 SER OG : rot -110:sc= 0.396 USER MOD Single : A 10 TYR OH : rot 30:sc= -1.61 USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 17 ASN : amide:sc= -1.57 K(o=-1.6,f=-8.9!) USER MOD Single : A 18 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 22 LYS NZ :NH3+ -168:sc= 1.3 (180deg=1.11) USER MOD Single : A 23 THR OG1 : rot 123:sc= 0.283 USER MOD Single : A 24 CYS SG : rot 180:sc= -1.34 USER MOD Single : A 26 LYS NZ :NH3+ -170:sc= 1.16 (180deg=1.04) USER MOD Single : A 29 MET CE :methyl -127:sc= -2.5 (180deg=-7.4!) USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 1 -30.555 21.826 19.883 1.00 0.55 N ATOM 2 CA MET A 1 -29.125 21.409 20.046 1.00 0.56 C ATOM 3 C MET A 1 -28.230 22.629 20.323 1.00 0.40 C ATOM 4 O MET A 1 -28.706 23.742 20.439 1.00 0.43 O ATOM 5 CB MET A 1 -28.742 20.750 18.712 1.00 0.84 C ATOM 6 CG MET A 1 -28.395 19.278 18.946 1.00 1.26 C ATOM 7 SD MET A 1 -29.886 18.379 19.444 1.00 1.68 S ATOM 8 CE MET A 1 -29.059 16.898 20.074 1.00 2.43 C ATOM 0 H1 MET A 1 -31.177 21.108 20.306 1.00 0.55 H new ATOM 0 H2 MET A 1 -30.707 22.739 20.358 1.00 0.55 H new ATOM 0 H3 MET A 1 -30.776 21.922 18.871 1.00 0.55 H new ATOM 0 HA MET A 1 -28.995 20.730 20.889 1.00 0.56 H new ATOM 0 HB2 MET A 1 -29.567 20.831 18.005 1.00 0.84 H new ATOM 0 HB3 MET A 1 -27.891 21.269 18.270 1.00 0.84 H new ATOM 0 HG2 MET A 1 -27.981 18.842 18.037 1.00 1.26 H new ATOM 0 HG3 MET A 1 -27.630 19.192 19.718 1.00 1.26 H new ATOM 0 HE1 MET A 1 -29.805 16.193 20.440 1.00 2.43 H new ATOM 0 HE2 MET A 1 -28.483 16.434 19.273 1.00 2.43 H new ATOM 0 HE3 MET A 1 -28.390 17.174 20.889 1.00 2.43 H new ATOM 20 N ILE A 2 -26.940 22.422 20.432 1.00 0.49 N ATOM 21 CA ILE A 2 -26.003 23.561 20.700 1.00 0.37 C ATOM 22 C ILE A 2 -24.757 23.422 19.811 1.00 0.29 C ATOM 23 O ILE A 2 -23.925 22.561 20.031 1.00 0.35 O ATOM 24 CB ILE A 2 -25.625 23.432 22.185 1.00 0.55 C ATOM 25 CG1 ILE A 2 -26.870 23.637 23.063 1.00 0.77 C ATOM 26 CG2 ILE A 2 -24.564 24.480 22.546 1.00 0.58 C ATOM 27 CD1 ILE A 2 -27.320 25.102 23.009 1.00 0.85 C ATOM 0 H ILE A 2 -26.493 21.509 20.347 1.00 0.49 H new ATOM 0 HA ILE A 2 -26.451 24.531 20.484 1.00 0.37 H new ATOM 0 HB ILE A 2 -25.222 22.435 22.361 1.00 0.55 H new ATOM 0 HG12 ILE A 2 -27.676 22.988 22.721 1.00 0.77 H new ATOM 0 HG13 ILE A 2 -26.649 23.354 24.092 1.00 0.77 H new ATOM 0 HG21 ILE A 2 -24.301 24.383 23.599 1.00 0.58 H new ATOM 0 HG22 ILE A 2 -23.676 24.324 21.934 1.00 0.58 H new ATOM 0 HG23 ILE A 2 -24.961 25.478 22.362 1.00 0.58 H new ATOM 0 HD11 ILE A 2 -28.203 25.235 23.635 1.00 0.85 H new ATOM 0 HD12 ILE A 2 -26.517 25.743 23.373 1.00 0.85 H new ATOM 0 HD13 ILE A 2 -27.561 25.371 21.980 1.00 0.85 H new ATOM 39 N SER A 3 -24.625 24.252 18.805 1.00 0.24 N ATOM 40 CA SER A 3 -23.433 24.154 17.899 1.00 0.28 C ATOM 41 C SER A 3 -23.283 25.436 17.060 1.00 0.30 C ATOM 42 O SER A 3 -23.520 26.528 17.542 1.00 0.38 O ATOM 43 CB SER A 3 -23.724 22.942 17.009 1.00 0.37 C ATOM 44 OG SER A 3 -22.562 22.626 16.251 1.00 0.50 O ATOM 0 H SER A 3 -25.288 24.991 18.571 1.00 0.24 H new ATOM 0 HA SER A 3 -22.499 24.042 18.449 1.00 0.28 H new ATOM 0 HB2 SER A 3 -24.016 22.089 17.621 1.00 0.37 H new ATOM 0 HB3 SER A 3 -24.559 23.158 16.343 1.00 0.37 H new ATOM 0 HG SER A 3 -22.744 21.850 15.681 1.00 0.50 H new ATOM 50 N SER A 4 -22.891 25.315 15.812 1.00 0.36 N ATOM 51 CA SER A 4 -22.729 26.527 14.949 1.00 0.42 C ATOM 52 C SER A 4 -23.446 26.327 13.608 1.00 0.34 C ATOM 53 O SER A 4 -22.861 25.849 12.659 1.00 0.35 O ATOM 54 CB SER A 4 -21.223 26.670 14.729 1.00 0.58 C ATOM 55 OG SER A 4 -20.662 27.434 15.789 1.00 0.88 O ATOM 0 H SER A 4 -22.677 24.428 15.355 1.00 0.36 H new ATOM 0 HA SER A 4 -23.159 27.415 15.412 1.00 0.42 H new ATOM 0 HB2 SER A 4 -20.755 25.686 14.688 1.00 0.58 H new ATOM 0 HB3 SER A 4 -21.028 27.156 13.773 1.00 0.58 H new ATOM 0 HG SER A 4 -19.696 27.525 15.651 1.00 0.88 H new ATOM 61 N VAL A 5 -24.707 26.708 13.543 1.00 0.34 N ATOM 62 CA VAL A 5 -25.537 26.586 12.286 1.00 0.33 C ATOM 63 C VAL A 5 -25.146 25.377 11.412 1.00 0.31 C ATOM 64 O VAL A 5 -24.184 25.397 10.661 1.00 0.33 O ATOM 65 CB VAL A 5 -25.355 27.916 11.537 1.00 0.36 C ATOM 66 CG1 VAL A 5 -23.874 28.303 11.460 1.00 0.38 C ATOM 67 CG2 VAL A 5 -25.917 27.790 10.118 1.00 0.39 C ATOM 0 H VAL A 5 -25.212 27.111 14.332 1.00 0.34 H new ATOM 0 HA VAL A 5 -26.581 26.402 12.538 1.00 0.33 H new ATOM 0 HB VAL A 5 -25.892 28.692 12.083 1.00 0.36 H new ATOM 0 HG11 VAL A 5 -23.772 29.247 10.925 1.00 0.38 H new ATOM 0 HG12 VAL A 5 -23.473 28.411 12.468 1.00 0.38 H new ATOM 0 HG13 VAL A 5 -23.322 27.526 10.932 1.00 0.38 H new ATOM 0 HG21 VAL A 5 -25.786 28.734 9.590 1.00 0.39 H new ATOM 0 HG22 VAL A 5 -25.387 27.000 9.586 1.00 0.39 H new ATOM 0 HG23 VAL A 5 -26.978 27.546 10.167 1.00 0.39 H new ATOM 77 N CYS A 6 -25.926 24.334 11.489 1.00 0.31 N ATOM 78 CA CYS A 6 -25.654 23.114 10.668 1.00 0.33 C ATOM 79 C CYS A 6 -26.293 23.257 9.275 1.00 0.28 C ATOM 80 O CYS A 6 -26.510 24.355 8.795 1.00 0.27 O ATOM 81 CB CYS A 6 -26.303 21.965 11.447 1.00 0.36 C ATOM 82 SG CYS A 6 -25.508 21.803 13.065 1.00 0.54 S ATOM 0 H CYS A 6 -26.748 24.272 12.090 1.00 0.31 H new ATOM 0 HA CYS A 6 -24.589 22.948 10.509 1.00 0.33 H new ATOM 0 HB2 CYS A 6 -27.369 22.154 11.572 1.00 0.36 H new ATOM 0 HB3 CYS A 6 -26.207 21.034 10.889 1.00 0.36 H new ATOM 0 HG CYS A 6 -26.062 20.829 13.725 1.00 0.54 H new ATOM 88 N VAL A 7 -26.593 22.158 8.623 1.00 0.29 N ATOM 89 CA VAL A 7 -27.218 22.231 7.263 1.00 0.26 C ATOM 90 C VAL A 7 -28.296 21.145 7.113 1.00 0.27 C ATOM 91 O VAL A 7 -28.395 20.243 7.922 1.00 0.32 O ATOM 92 CB VAL A 7 -26.076 21.992 6.261 1.00 0.32 C ATOM 93 CG1 VAL A 7 -26.541 22.373 4.852 1.00 0.37 C ATOM 94 CG2 VAL A 7 -24.859 22.847 6.628 1.00 0.39 C ATOM 0 H VAL A 7 -26.432 21.214 8.974 1.00 0.29 H new ATOM 0 HA VAL A 7 -27.702 23.193 7.096 1.00 0.26 H new ATOM 0 HB VAL A 7 -25.800 20.938 6.292 1.00 0.32 H new ATOM 0 HG11 VAL A 7 -25.731 22.203 4.143 1.00 0.37 H new ATOM 0 HG12 VAL A 7 -27.400 21.762 4.575 1.00 0.37 H new ATOM 0 HG13 VAL A 7 -26.824 23.426 4.834 1.00 0.37 H new ATOM 0 HG21 VAL A 7 -24.059 22.668 5.910 1.00 0.39 H new ATOM 0 HG22 VAL A 7 -25.135 23.901 6.607 1.00 0.39 H new ATOM 0 HG23 VAL A 7 -24.516 22.581 7.628 1.00 0.39 H new ATOM 104 N SER A 8 -29.098 21.233 6.075 1.00 0.28 N ATOM 105 CA SER A 8 -30.181 20.219 5.838 1.00 0.31 C ATOM 106 C SER A 8 -31.055 20.039 7.093 1.00 0.30 C ATOM 107 O SER A 8 -31.474 18.944 7.415 1.00 0.37 O ATOM 108 CB SER A 8 -29.439 18.923 5.495 1.00 0.38 C ATOM 109 OG SER A 8 -30.380 17.921 5.126 1.00 0.44 O ATOM 0 H SER A 8 -29.048 21.972 5.374 1.00 0.28 H new ATOM 0 HA SER A 8 -30.859 20.525 5.041 1.00 0.31 H new ATOM 0 HB2 SER A 8 -28.739 19.098 4.678 1.00 0.38 H new ATOM 0 HB3 SER A 8 -28.853 18.589 6.351 1.00 0.38 H new ATOM 0 HG SER A 8 -31.066 17.845 5.821 1.00 0.44 H new ATOM 115 N SER A 9 -31.331 21.109 7.798 1.00 0.26 N ATOM 116 CA SER A 9 -32.176 21.011 9.031 1.00 0.29 C ATOM 117 C SER A 9 -32.721 22.393 9.407 1.00 0.27 C ATOM 118 O SER A 9 -33.915 22.610 9.458 1.00 0.33 O ATOM 119 CB SER A 9 -31.233 20.471 10.111 1.00 0.33 C ATOM 120 OG SER A 9 -31.754 20.778 11.400 1.00 0.39 O ATOM 0 H SER A 9 -31.007 22.049 7.572 1.00 0.26 H new ATOM 0 HA SER A 9 -33.043 20.364 8.897 1.00 0.29 H new ATOM 0 HB2 SER A 9 -31.119 19.393 10.002 1.00 0.33 H new ATOM 0 HB3 SER A 9 -30.242 20.910 9.995 1.00 0.33 H new ATOM 0 HG SER A 9 -31.194 21.461 11.825 1.00 0.39 H new ATOM 126 N TYR A 10 -31.842 23.322 9.666 1.00 0.21 N ATOM 127 CA TYR A 10 -32.267 24.710 10.040 1.00 0.19 C ATOM 128 C TYR A 10 -33.013 25.415 8.885 1.00 0.19 C ATOM 129 O TYR A 10 -33.235 24.849 7.830 1.00 0.23 O ATOM 130 CB TYR A 10 -30.958 25.444 10.373 1.00 0.18 C ATOM 131 CG TYR A 10 -30.077 25.623 9.143 1.00 0.16 C ATOM 132 CD1 TYR A 10 -30.318 24.904 7.960 1.00 0.20 C ATOM 133 CD2 TYR A 10 -29.003 26.515 9.199 1.00 0.20 C ATOM 134 CE1 TYR A 10 -29.493 25.079 6.851 1.00 0.22 C ATOM 135 CE2 TYR A 10 -28.178 26.691 8.086 1.00 0.21 C ATOM 136 CZ TYR A 10 -28.423 25.971 6.911 1.00 0.20 C ATOM 137 OH TYR A 10 -27.608 26.138 5.811 1.00 0.25 O ATOM 0 H TYR A 10 -30.832 23.180 9.635 1.00 0.21 H new ATOM 0 HA TYR A 10 -32.966 24.702 10.876 1.00 0.19 H new ATOM 0 HB2 TYR A 10 -31.188 26.420 10.800 1.00 0.18 H new ATOM 0 HB3 TYR A 10 -30.412 24.885 11.132 1.00 0.18 H new ATOM 0 HD1 TYR A 10 -31.146 24.213 7.910 1.00 0.20 H new ATOM 0 HD2 TYR A 10 -28.810 27.070 10.105 1.00 0.20 H new ATOM 0 HE1 TYR A 10 -29.682 24.523 5.944 1.00 0.22 H new ATOM 0 HE2 TYR A 10 -27.350 27.383 8.132 1.00 0.21 H new ATOM 0 HH TYR A 10 -28.126 25.982 4.994 1.00 0.25 H new ATOM 147 N ARG A 11 -33.398 26.653 9.089 1.00 0.19 N ATOM 148 CA ARG A 11 -34.127 27.413 8.019 1.00 0.22 C ATOM 149 C ARG A 11 -33.217 27.675 6.811 1.00 0.21 C ATOM 150 O ARG A 11 -33.675 27.743 5.685 1.00 0.24 O ATOM 151 CB ARG A 11 -34.523 28.745 8.666 1.00 0.24 C ATOM 152 CG ARG A 11 -35.618 28.517 9.710 1.00 0.27 C ATOM 153 CD ARG A 11 -36.948 28.201 9.015 1.00 0.30 C ATOM 154 NE ARG A 11 -37.381 29.487 8.392 1.00 0.34 N ATOM 155 CZ ARG A 11 -38.020 29.478 7.256 1.00 0.42 C ATOM 156 NH1 ARG A 11 -37.356 29.384 6.139 1.00 0.40 N ATOM 157 NH2 ARG A 11 -39.318 29.562 7.241 1.00 0.64 N ATOM 0 H ARG A 11 -33.239 27.172 9.952 1.00 0.19 H new ATOM 0 HA ARG A 11 -34.988 26.853 7.654 1.00 0.22 H new ATOM 0 HB2 ARG A 11 -33.652 29.204 9.135 1.00 0.24 H new ATOM 0 HB3 ARG A 11 -34.876 29.438 7.903 1.00 0.24 H new ATOM 0 HG2 ARG A 11 -35.338 27.695 10.369 1.00 0.27 H new ATOM 0 HG3 ARG A 11 -35.726 29.404 10.335 1.00 0.27 H new ATOM 0 HD2 ARG A 11 -36.824 27.422 8.263 1.00 0.30 H new ATOM 0 HD3 ARG A 11 -37.689 27.840 9.728 1.00 0.30 H new ATOM 0 HE ARG A 11 -37.177 30.372 8.855 1.00 0.34 H new ATOM 0 HH11 ARG A 11 -36.338 29.318 6.155 1.00 0.40 H new ATOM 0 HH12 ARG A 11 -37.854 29.377 5.249 1.00 0.40 H new ATOM 0 HH21 ARG A 11 -39.835 29.635 8.118 1.00 0.64 H new ATOM 0 HH22 ARG A 11 -39.819 29.555 6.353 1.00 0.64 H new ATOM 171 N GLY A 12 -31.938 27.836 7.040 1.00 0.19 N ATOM 172 CA GLY A 12 -30.995 28.109 5.917 1.00 0.19 C ATOM 173 C GLY A 12 -29.821 28.936 6.440 1.00 0.17 C ATOM 174 O GLY A 12 -29.942 29.654 7.416 1.00 0.20 O ATOM 0 H GLY A 12 -31.506 27.789 7.963 1.00 0.19 H new ATOM 0 HA2 GLY A 12 -30.635 27.172 5.492 1.00 0.19 H new ATOM 0 HA3 GLY A 12 -31.507 28.646 5.118 1.00 0.19 H new ATOM 178 N ARG A 13 -28.688 28.845 5.795 1.00 0.17 N ATOM 179 CA ARG A 13 -27.496 29.630 6.246 1.00 0.18 C ATOM 180 C ARG A 13 -27.737 31.143 6.089 1.00 0.19 C ATOM 181 O ARG A 13 -26.925 31.944 6.508 1.00 0.22 O ATOM 182 CB ARG A 13 -26.338 29.174 5.352 1.00 0.21 C ATOM 183 CG ARG A 13 -25.550 28.078 6.064 1.00 0.24 C ATOM 184 CD ARG A 13 -24.398 28.705 6.850 1.00 0.38 C ATOM 185 NE ARG A 13 -23.349 27.652 6.872 1.00 0.43 N ATOM 186 CZ ARG A 13 -23.200 26.900 7.924 1.00 0.42 C ATOM 187 NH1 ARG A 13 -24.034 25.927 8.149 1.00 0.36 N ATOM 188 NH2 ARG A 13 -22.219 27.122 8.750 1.00 0.59 N ATOM 0 H ARG A 13 -28.534 28.260 4.973 1.00 0.17 H new ATOM 0 HA ARG A 13 -27.285 29.458 7.302 1.00 0.18 H new ATOM 0 HB2 ARG A 13 -26.722 28.803 4.402 1.00 0.21 H new ATOM 0 HB3 ARG A 13 -25.686 30.017 5.125 1.00 0.21 H new ATOM 0 HG2 ARG A 13 -26.204 27.524 6.737 1.00 0.24 H new ATOM 0 HG3 ARG A 13 -25.162 27.364 5.337 1.00 0.24 H new ATOM 0 HD2 ARG A 13 -24.038 29.615 6.369 1.00 0.38 H new ATOM 0 HD3 ARG A 13 -24.708 28.979 7.859 1.00 0.38 H new ATOM 0 HE ARG A 13 -22.745 27.518 6.061 1.00 0.43 H new ATOM 0 HH11 ARG A 13 -24.803 25.754 7.502 1.00 0.36 H new ATOM 0 HH12 ARG A 13 -23.919 25.337 8.973 1.00 0.36 H new ATOM 0 HH21 ARG A 13 -21.566 27.886 8.573 1.00 0.59 H new ATOM 0 HH22 ARG A 13 -22.103 26.532 9.574 1.00 0.59 H new ATOM 202 N LYS A 14 -28.851 31.537 5.504 1.00 0.20 N ATOM 203 CA LYS A 14 -29.154 32.997 5.344 1.00 0.24 C ATOM 204 C LYS A 14 -29.006 33.684 6.700 1.00 0.25 C ATOM 205 O LYS A 14 -28.482 34.776 6.814 1.00 0.31 O ATOM 206 CB LYS A 14 -30.617 33.070 4.876 1.00 0.28 C ATOM 207 CG LYS A 14 -30.874 32.128 3.687 1.00 0.28 C ATOM 208 CD LYS A 14 -29.668 32.120 2.741 1.00 0.28 C ATOM 209 CE LYS A 14 -30.151 32.083 1.287 1.00 0.56 C ATOM 210 NZ LYS A 14 -29.361 33.139 0.586 1.00 1.05 N ATOM 0 H LYS A 14 -29.562 30.907 5.131 1.00 0.20 H new ATOM 0 HA LYS A 14 -28.485 33.486 4.636 1.00 0.24 H new ATOM 0 HB2 LYS A 14 -31.278 32.805 5.701 1.00 0.28 H new ATOM 0 HB3 LYS A 14 -30.858 34.094 4.590 1.00 0.28 H new ATOM 0 HG2 LYS A 14 -31.066 31.118 4.050 1.00 0.28 H new ATOM 0 HG3 LYS A 14 -31.765 32.448 3.147 1.00 0.28 H new ATOM 0 HD2 LYS A 14 -29.057 33.007 2.909 1.00 0.28 H new ATOM 0 HD3 LYS A 14 -29.038 31.255 2.947 1.00 0.28 H new ATOM 0 HE2 LYS A 14 -29.982 31.103 0.841 1.00 0.56 H new ATOM 0 HE3 LYS A 14 -31.221 32.283 1.222 1.00 0.56 H new ATOM 0 HZ1 LYS A 14 -29.638 33.172 -0.416 1.00 1.05 H new ATOM 0 HZ2 LYS A 14 -29.547 34.062 1.027 1.00 1.05 H new ATOM 0 HZ3 LYS A 14 -28.347 32.919 0.658 1.00 1.05 H new HETATM 224 N SEP A 15 -29.455 33.016 7.724 1.00 0.23 N HETATM 225 CA SEP A 15 -29.345 33.561 9.110 1.00 0.24 C HETATM 226 CB SEP A 15 -30.773 33.589 9.683 1.00 0.28 C HETATM 227 OG SEP A 15 -31.667 32.851 8.838 1.00 0.29 O HETATM 228 C SEP A 15 -28.424 32.647 9.934 1.00 0.20 C HETATM 229 O SEP A 15 -27.264 32.953 10.130 1.00 0.26 O HETATM 230 P SEP A 15 -32.884 32.005 9.470 1.00 0.43 P HETATM 231 O1P SEP A 15 -33.817 31.652 8.377 1.00 0.62 O HETATM 232 O2P SEP A 15 -32.312 30.943 10.325 1.00 0.63 O HETATM 233 O3P SEP A 15 -33.608 33.084 10.420 1.00 0.68 O HETATM 0 HB3 SEP A 15 -30.777 33.164 10.687 1.00 0.28 H new HETATM 0 HB2 SEP A 15 -31.115 34.620 9.772 1.00 0.28 H new HETATM 0 HA SEP A 15 -28.917 34.563 9.131 1.00 0.24 H new ATOM 239 N GLY A 16 -28.920 31.521 10.399 1.00 0.18 N ATOM 240 CA GLY A 16 -28.056 30.588 11.189 1.00 0.19 C ATOM 241 C GLY A 16 -27.892 31.106 12.621 1.00 0.18 C ATOM 242 O GLY A 16 -27.783 32.293 12.855 1.00 0.25 O ATOM 0 H GLY A 16 -29.882 31.211 10.265 1.00 0.18 H new ATOM 0 HA2 GLY A 16 -28.500 29.593 11.203 1.00 0.19 H new ATOM 0 HA3 GLY A 16 -27.079 30.495 10.714 1.00 0.19 H new ATOM 246 N ASN A 17 -27.871 30.221 13.583 1.00 0.18 N ATOM 247 CA ASN A 17 -27.718 30.660 15.005 1.00 0.18 C ATOM 248 C ASN A 17 -26.241 30.925 15.328 1.00 0.21 C ATOM 249 O ASN A 17 -25.409 30.039 15.254 1.00 0.26 O ATOM 250 CB ASN A 17 -28.253 29.496 15.844 1.00 0.20 C ATOM 251 CG ASN A 17 -29.573 29.901 16.498 1.00 0.19 C ATOM 252 OD1 ASN A 17 -30.534 30.201 15.822 1.00 0.24 O ATOM 253 ND2 ASN A 17 -29.661 29.927 17.794 1.00 0.26 N ATOM 0 H ASN A 17 -27.953 29.213 13.447 1.00 0.18 H new ATOM 0 HA ASN A 17 -28.255 31.587 15.207 1.00 0.18 H new ATOM 0 HB2 ASN A 17 -28.401 28.619 15.215 1.00 0.20 H new ATOM 0 HB3 ASN A 17 -27.526 29.221 16.608 1.00 0.20 H new ATOM 0 HD21 ASN A 17 -30.537 30.199 18.240 1.00 0.26 H new ATOM 0 HD22 ASN A 17 -28.854 29.675 18.365 1.00 0.26 H new ATOM 260 N LYS A 18 -25.918 32.138 15.697 1.00 0.24 N ATOM 261 CA LYS A 18 -24.502 32.478 16.041 1.00 0.29 C ATOM 262 C LYS A 18 -24.331 32.469 17.569 1.00 0.28 C ATOM 263 O LYS A 18 -25.297 32.306 18.291 1.00 0.27 O ATOM 264 CB LYS A 18 -24.289 33.890 15.476 1.00 0.33 C ATOM 265 CG LYS A 18 -24.024 33.810 13.968 1.00 0.41 C ATOM 266 CD LYS A 18 -22.954 34.834 13.577 1.00 0.48 C ATOM 267 CE LYS A 18 -23.586 36.225 13.467 1.00 0.56 C ATOM 268 NZ LYS A 18 -22.786 36.936 12.428 1.00 0.99 N ATOM 0 H LYS A 18 -26.577 32.913 15.776 1.00 0.24 H new ATOM 0 HA LYS A 18 -23.782 31.769 15.632 1.00 0.29 H new ATOM 0 HB2 LYS A 18 -25.168 34.505 15.668 1.00 0.33 H new ATOM 0 HB3 LYS A 18 -23.448 34.370 15.978 1.00 0.33 H new ATOM 0 HG2 LYS A 18 -23.696 32.806 13.699 1.00 0.41 H new ATOM 0 HG3 LYS A 18 -24.944 34.003 13.417 1.00 0.41 H new ATOM 0 HD2 LYS A 18 -22.157 34.844 14.321 1.00 0.48 H new ATOM 0 HD3 LYS A 18 -22.499 34.554 12.627 1.00 0.48 H new ATOM 0 HE2 LYS A 18 -24.635 36.159 13.180 1.00 0.56 H new ATOM 0 HE3 LYS A 18 -23.549 36.751 14.421 1.00 0.56 H new ATOM 0 HZ1 LYS A 18 -23.161 37.897 12.298 1.00 0.99 H new ATOM 0 HZ2 LYS A 18 -21.793 36.990 12.731 1.00 0.99 H new ATOM 0 HZ3 LYS A 18 -22.845 36.417 11.529 1.00 0.99 H new ATOM 282 N PRO A 19 -23.107 32.648 18.018 1.00 0.31 N ATOM 283 CA PRO A 19 -22.895 32.649 19.493 1.00 0.33 C ATOM 284 C PRO A 19 -23.750 33.725 20.212 1.00 0.29 C ATOM 285 O PRO A 19 -24.166 33.503 21.337 1.00 0.32 O ATOM 286 CB PRO A 19 -21.382 32.837 19.659 1.00 0.39 C ATOM 287 CG PRO A 19 -20.916 33.450 18.386 1.00 0.41 C ATOM 288 CD PRO A 19 -21.845 32.953 17.313 1.00 0.38 C ATOM 0 HA PRO A 19 -23.227 31.725 19.967 1.00 0.33 H new ATOM 0 HB2 PRO A 19 -21.157 33.480 20.510 1.00 0.39 H new ATOM 0 HB3 PRO A 19 -20.886 31.884 19.840 1.00 0.39 H new ATOM 0 HG2 PRO A 19 -20.939 34.538 18.447 1.00 0.41 H new ATOM 0 HG3 PRO A 19 -19.886 33.165 18.171 1.00 0.41 H new ATOM 0 HD2 PRO A 19 -21.996 33.707 16.540 1.00 0.38 H new ATOM 0 HD3 PRO A 19 -21.443 32.068 16.821 1.00 0.38 H new ATOM 296 N PRO A 20 -24.041 34.823 19.537 1.00 0.26 N ATOM 297 CA PRO A 20 -24.920 35.847 20.178 1.00 0.27 C ATOM 298 C PRO A 20 -26.243 35.939 19.405 1.00 0.24 C ATOM 299 O PRO A 20 -26.329 35.519 18.264 1.00 0.24 O ATOM 300 CB PRO A 20 -24.139 37.151 20.057 1.00 0.34 C ATOM 301 CG PRO A 20 -23.257 36.939 18.888 1.00 0.35 C ATOM 302 CD PRO A 20 -22.894 35.484 18.899 1.00 0.32 C ATOM 0 HA PRO A 20 -25.164 35.612 21.214 1.00 0.27 H new ATOM 0 HB2 PRO A 20 -24.804 38.001 19.905 1.00 0.34 H new ATOM 0 HB3 PRO A 20 -23.562 37.355 20.959 1.00 0.34 H new ATOM 0 HG2 PRO A 20 -23.766 37.207 17.962 1.00 0.35 H new ATOM 0 HG3 PRO A 20 -22.366 37.563 18.954 1.00 0.35 H new ATOM 0 HD2 PRO A 20 -22.731 35.108 17.889 1.00 0.32 H new ATOM 0 HD3 PRO A 20 -21.974 35.309 19.457 1.00 0.32 H new HETATM 310 N SEP A 21 -27.270 36.483 20.012 1.00 0.27 N HETATM 311 CA SEP A 21 -28.596 36.602 19.316 1.00 0.27 C HETATM 312 CB SEP A 21 -28.381 37.663 18.230 1.00 0.30 C HETATM 313 OG SEP A 21 -29.480 38.584 18.238 1.00 0.39 O HETATM 314 C SEP A 21 -28.992 35.248 18.696 1.00 0.24 C HETATM 315 O SEP A 21 -29.259 35.144 17.513 1.00 0.27 O HETATM 316 P SEP A 21 -30.897 38.173 17.596 1.00 0.69 P HETATM 317 O1P SEP A 21 -30.671 37.776 16.188 1.00 0.95 O HETATM 318 O2P SEP A 21 -31.574 37.243 18.524 1.00 1.16 O HETATM 319 O3P SEP A 21 -31.703 39.565 17.602 1.00 0.76 O HETATM 0 HB3 SEP A 21 -27.446 38.195 18.406 1.00 0.30 H new HETATM 0 HB2 SEP A 21 -28.298 37.187 17.253 1.00 0.30 H new HETATM 0 HA SEP A 21 -29.401 36.881 19.996 1.00 0.27 H new ATOM 325 N LYS A 22 -29.012 34.211 19.497 1.00 0.23 N ATOM 326 CA LYS A 22 -29.365 32.848 18.982 1.00 0.23 C ATOM 327 C LYS A 22 -30.868 32.741 18.672 1.00 0.22 C ATOM 328 O LYS A 22 -31.604 32.031 19.332 1.00 0.29 O ATOM 329 CB LYS A 22 -28.966 31.897 20.117 1.00 0.30 C ATOM 330 CG LYS A 22 -27.440 31.876 20.251 1.00 0.35 C ATOM 331 CD LYS A 22 -27.045 31.161 21.543 1.00 0.42 C ATOM 332 CE LYS A 22 -25.751 30.370 21.317 1.00 0.49 C ATOM 333 NZ LYS A 22 -24.738 31.016 22.202 1.00 0.57 N ATOM 0 H LYS A 22 -28.797 34.249 20.493 1.00 0.23 H new ATOM 0 HA LYS A 22 -28.855 32.615 18.047 1.00 0.23 H new ATOM 0 HB2 LYS A 22 -29.420 32.221 21.054 1.00 0.30 H new ATOM 0 HB3 LYS A 22 -29.338 30.893 19.913 1.00 0.30 H new ATOM 0 HG2 LYS A 22 -26.997 31.369 19.394 1.00 0.35 H new ATOM 0 HG3 LYS A 22 -27.052 32.894 20.255 1.00 0.35 H new ATOM 0 HD2 LYS A 22 -26.905 31.887 22.344 1.00 0.42 H new ATOM 0 HD3 LYS A 22 -27.844 30.489 21.858 1.00 0.42 H new ATOM 0 HE2 LYS A 22 -25.883 29.318 21.572 1.00 0.49 H new ATOM 0 HE3 LYS A 22 -25.443 30.409 20.272 1.00 0.49 H new ATOM 0 HZ1 LYS A 22 -23.789 30.668 21.956 1.00 0.57 H new ATOM 0 HZ2 LYS A 22 -24.772 32.047 22.074 1.00 0.57 H new ATOM 0 HZ3 LYS A 22 -24.945 30.784 23.194 1.00 0.57 H new ATOM 347 N THR A 23 -31.321 33.441 17.665 1.00 0.19 N ATOM 348 CA THR A 23 -32.776 33.394 17.292 1.00 0.21 C ATOM 349 C THR A 23 -32.966 33.034 15.804 1.00 0.19 C ATOM 350 O THR A 23 -34.037 32.628 15.398 1.00 0.25 O ATOM 351 CB THR A 23 -33.292 34.812 17.576 1.00 0.27 C ATOM 352 OG1 THR A 23 -33.422 34.991 18.977 1.00 0.39 O ATOM 353 CG2 THR A 23 -34.657 35.017 16.916 1.00 0.33 C ATOM 0 H THR A 23 -30.747 34.048 17.079 1.00 0.19 H new ATOM 0 HA THR A 23 -33.314 32.631 17.854 1.00 0.21 H new ATOM 0 HB THR A 23 -32.585 35.536 17.171 1.00 0.27 H new ATOM 0 HG1 THR A 23 -32.890 35.764 19.259 1.00 0.39 H new ATOM 0 HG21 THR A 23 -35.014 36.026 17.124 1.00 0.33 H new ATOM 0 HG22 THR A 23 -34.565 34.879 15.839 1.00 0.33 H new ATOM 0 HG23 THR A 23 -35.367 34.292 17.315 1.00 0.33 H new ATOM 361 N CYS A 24 -31.944 33.192 14.991 1.00 0.17 N ATOM 362 CA CYS A 24 -32.060 32.878 13.528 1.00 0.19 C ATOM 363 C CYS A 24 -32.747 31.525 13.287 1.00 0.18 C ATOM 364 O CYS A 24 -33.780 31.454 12.648 1.00 0.25 O ATOM 365 CB CYS A 24 -30.618 32.835 13.027 1.00 0.22 C ATOM 366 SG CYS A 24 -30.025 34.520 12.736 1.00 0.39 S ATOM 0 H CYS A 24 -31.026 33.528 15.282 1.00 0.17 H new ATOM 0 HA CYS A 24 -32.668 33.619 13.009 1.00 0.19 H new ATOM 0 HB2 CYS A 24 -29.983 32.337 13.759 1.00 0.22 H new ATOM 0 HB3 CYS A 24 -30.559 32.254 12.107 1.00 0.22 H new ATOM 0 HG CYS A 24 -28.797 34.481 12.312 1.00 0.39 H new ATOM 372 N LEU A 25 -32.181 30.456 13.786 1.00 0.17 N ATOM 373 CA LEU A 25 -32.803 29.111 13.578 1.00 0.18 C ATOM 374 C LEU A 25 -33.952 28.908 14.558 1.00 0.19 C ATOM 375 O LEU A 25 -35.078 28.648 14.177 1.00 0.23 O ATOM 376 CB LEU A 25 -31.701 28.085 13.874 1.00 0.20 C ATOM 377 CG LEU A 25 -30.474 28.342 12.998 1.00 0.29 C ATOM 378 CD1 LEU A 25 -29.508 27.162 13.128 1.00 0.32 C ATOM 379 CD2 LEU A 25 -30.898 28.494 11.536 1.00 0.40 C ATOM 0 H LEU A 25 -31.317 30.455 14.328 1.00 0.17 H new ATOM 0 HA LEU A 25 -33.197 29.010 12.567 1.00 0.18 H new ATOM 0 HB2 LEU A 25 -31.421 28.138 14.926 1.00 0.20 H new ATOM 0 HB3 LEU A 25 -32.077 27.078 13.695 1.00 0.20 H new ATOM 0 HG LEU A 25 -29.984 29.260 13.324 1.00 0.29 H new ATOM 0 HD11 LEU A 25 -28.631 27.339 12.506 1.00 0.32 H new ATOM 0 HD12 LEU A 25 -29.200 27.057 14.168 1.00 0.32 H new ATOM 0 HD13 LEU A 25 -30.005 26.248 12.803 1.00 0.32 H new ATOM 0 HD21 LEU A 25 -30.018 28.677 10.919 1.00 0.40 H new ATOM 0 HD22 LEU A 25 -31.391 27.581 11.203 1.00 0.40 H new ATOM 0 HD23 LEU A 25 -31.587 29.333 11.442 1.00 0.40 H new ATOM 391 N LYS A 26 -33.651 29.022 15.825 1.00 0.20 N ATOM 392 CA LYS A 26 -34.682 28.834 16.889 1.00 0.22 C ATOM 393 C LYS A 26 -35.430 27.496 16.716 1.00 0.23 C ATOM 394 O LYS A 26 -36.567 27.356 17.133 1.00 0.32 O ATOM 395 CB LYS A 26 -35.631 30.024 16.729 1.00 0.26 C ATOM 396 CG LYS A 26 -35.603 30.874 18.001 1.00 0.33 C ATOM 397 CD LYS A 26 -36.893 30.652 18.797 1.00 0.35 C ATOM 398 CE LYS A 26 -36.722 29.451 19.737 1.00 0.43 C ATOM 399 NZ LYS A 26 -37.657 28.408 19.217 1.00 0.46 N ATOM 0 H LYS A 26 -32.718 29.241 16.173 1.00 0.20 H new ATOM 0 HA LYS A 26 -34.238 28.795 17.884 1.00 0.22 H new ATOM 0 HB2 LYS A 26 -35.335 30.626 15.870 1.00 0.26 H new ATOM 0 HB3 LYS A 26 -36.644 29.671 16.537 1.00 0.26 H new ATOM 0 HG2 LYS A 26 -34.738 30.608 18.609 1.00 0.33 H new ATOM 0 HG3 LYS A 26 -35.500 31.928 17.744 1.00 0.33 H new ATOM 0 HD2 LYS A 26 -37.134 31.545 19.373 1.00 0.35 H new ATOM 0 HD3 LYS A 26 -37.726 30.477 18.116 1.00 0.35 H new ATOM 0 HE2 LYS A 26 -35.692 29.093 19.735 1.00 0.43 H new ATOM 0 HE3 LYS A 26 -36.964 29.719 20.766 1.00 0.43 H new ATOM 0 HZ1 LYS A 26 -37.721 27.627 19.901 1.00 0.46 H new ATOM 0 HZ2 LYS A 26 -38.600 28.825 19.078 1.00 0.46 H new ATOM 0 HZ3 LYS A 26 -37.302 28.045 18.310 1.00 0.46 H new ATOM 413 N GLU A 27 -34.799 26.518 16.108 1.00 0.20 N ATOM 414 CA GLU A 27 -35.465 25.192 15.905 1.00 0.23 C ATOM 415 C GLU A 27 -34.429 24.045 15.853 1.00 0.25 C ATOM 416 O GLU A 27 -34.703 22.941 16.283 1.00 0.31 O ATOM 417 CB GLU A 27 -36.233 25.343 14.578 1.00 0.26 C ATOM 418 CG GLU A 27 -35.384 24.892 13.371 1.00 0.32 C ATOM 419 CD GLU A 27 -35.286 26.029 12.353 1.00 0.33 C ATOM 420 OE1 GLU A 27 -36.316 26.419 11.830 1.00 0.51 O ATOM 421 OE2 GLU A 27 -34.180 26.488 12.110 1.00 0.39 O ATOM 0 H GLU A 27 -33.849 26.582 15.743 1.00 0.20 H new ATOM 0 HA GLU A 27 -36.132 24.930 16.727 1.00 0.23 H new ATOM 0 HB2 GLU A 27 -37.149 24.754 14.619 1.00 0.26 H new ATOM 0 HB3 GLU A 27 -36.529 26.384 14.446 1.00 0.26 H new ATOM 0 HG2 GLU A 27 -34.387 24.603 13.704 1.00 0.32 H new ATOM 0 HG3 GLU A 27 -35.833 24.014 12.907 1.00 0.32 H new ATOM 428 N GLU A 28 -33.251 24.300 15.329 1.00 0.23 N ATOM 429 CA GLU A 28 -32.208 23.238 15.243 1.00 0.27 C ATOM 430 C GLU A 28 -31.272 23.323 16.458 1.00 0.27 C ATOM 431 O GLU A 28 -31.248 22.440 17.297 1.00 0.31 O ATOM 432 CB GLU A 28 -31.466 23.549 13.933 1.00 0.31 C ATOM 433 CG GLU A 28 -30.121 22.815 13.895 1.00 0.42 C ATOM 434 CD GLU A 28 -29.332 23.258 12.660 1.00 0.37 C ATOM 435 OE1 GLU A 28 -29.605 22.742 11.588 1.00 0.64 O ATOM 436 OE2 GLU A 28 -28.469 24.110 12.804 1.00 0.36 O ATOM 0 H GLU A 28 -32.970 25.207 14.956 1.00 0.23 H new ATOM 0 HA GLU A 28 -32.617 22.228 15.247 1.00 0.27 H new ATOM 0 HB2 GLU A 28 -32.076 23.248 13.081 1.00 0.31 H new ATOM 0 HB3 GLU A 28 -31.304 24.623 13.845 1.00 0.31 H new ATOM 0 HG2 GLU A 28 -29.552 23.030 14.799 1.00 0.42 H new ATOM 0 HG3 GLU A 28 -30.283 21.737 13.869 1.00 0.42 H new ATOM 443 N MET A 29 -30.503 24.379 16.560 1.00 0.27 N ATOM 444 CA MET A 29 -29.571 24.516 17.718 1.00 0.29 C ATOM 445 C MET A 29 -29.488 25.973 18.189 1.00 0.33 C ATOM 446 O MET A 29 -29.802 26.894 17.456 1.00 0.41 O ATOM 447 CB MET A 29 -28.212 24.038 17.193 1.00 0.37 C ATOM 448 CG MET A 29 -27.844 24.802 15.917 1.00 0.41 C ATOM 449 SD MET A 29 -26.121 25.336 16.011 1.00 0.45 S ATOM 450 CE MET A 29 -26.415 26.927 16.823 1.00 0.48 C ATOM 0 H MET A 29 -30.481 25.150 15.892 1.00 0.27 H new ATOM 0 HA MET A 29 -29.906 23.936 18.578 1.00 0.29 H new ATOM 0 HB2 MET A 29 -27.445 24.192 17.952 1.00 0.37 H new ATOM 0 HB3 MET A 29 -28.248 22.968 16.988 1.00 0.37 H new ATOM 0 HG2 MET A 29 -27.992 24.166 15.044 1.00 0.41 H new ATOM 0 HG3 MET A 29 -28.498 25.666 15.796 1.00 0.41 H new ATOM 0 HE1 MET A 29 -25.938 27.722 16.249 1.00 0.48 H new ATOM 0 HE2 MET A 29 -27.487 27.114 16.880 1.00 0.48 H new ATOM 0 HE3 MET A 29 -25.997 26.905 17.829 1.00 0.48 H new ATOM 460 N ALA A 30 -29.059 26.180 19.407 1.00 0.39 N ATOM 461 CA ALA A 30 -28.941 27.566 19.942 1.00 0.49 C ATOM 462 C ALA A 30 -27.494 28.060 19.803 1.00 0.59 C ATOM 463 O ALA A 30 -27.292 29.047 19.116 1.00 0.74 O ATOM 464 CB ALA A 30 -29.345 27.465 21.417 1.00 0.50 C ATOM 465 OXT ALA A 30 -26.611 27.437 20.377 1.00 0.70 O ATOM 0 H ALA A 30 -28.784 25.443 20.056 1.00 0.39 H new ATOM 0 HA ALA A 30 -29.571 28.274 19.403 1.00 0.49 H new ATOM 0 HB1 ALA A 30 -29.283 28.450 21.880 1.00 0.50 H new ATOM 0 HB2 ALA A 30 -30.367 27.094 21.490 1.00 0.50 H new ATOM 0 HB3 ALA A 30 -28.673 26.779 21.932 1.00 0.50 H new TER 471 ALA A 30