USER MOD reduce.3.24.130724 H: found=0, std=0, add=233, rem=0, adj=13 USER MOD reduce.3.24.130724 removed 237 hydrogens (10 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD NoAdj-H: A 15 SEP H2 : A 15 SEP N : A 14 LYS C :(H bumps) USER MOD NoAdj-H: A 15 SEP H : A 15 SEP N : A 14 LYS C :(H bumps) USER MOD NoAdj-H: A 21 SEP H2 : A 21 SEP N : A 20 PRO C :(H bumps) USER MOD NoAdj-H: A 21 SEP H : A 21 SEP N : A 20 PRO C :(H bumps) USER MOD Single : A 1 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 1 MET N :NH3+ 176:sc= 1.12 (180deg=0.983) USER MOD Single : A 3 SER OG : rot 180:sc= 0 USER MOD Single : A 4 SER OG : rot 42:sc= 1.16 USER MOD Single : A 6 CYS SG : rot -21:sc= 0.887 USER MOD Single : A 8 SER OG : rot -44:sc= 0.12 USER MOD Single : A 9 SER OG : rot 180:sc= 0.0389 USER MOD Single : A 10 TYR OH : rot -63:sc= 0.432 USER MOD Single : A 14 LYS NZ :NH3+ -158:sc= 2.19 (180deg=0.167) USER MOD Single : A 17 ASN : amide:sc= -2.68! C(o=-2.7!,f=-12!) USER MOD Single : A 18 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 22 LYS NZ :NH3+ 145:sc= 0.589 (180deg=-1.79) USER MOD Single : A 23 THR OG1 : rot 164:sc= 0.277 USER MOD Single : A 24 CYS SG : rot -36:sc= 0.377 USER MOD Single : A 26 LYS NZ :NH3+ 148:sc= 1.1 (180deg=-0.974) USER MOD Single : A 29 MET CE :methyl -150:sc= -0.301 (180deg=-1.7) USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 1 -26.433 22.856 -1.748 1.00 0.81 N ATOM 2 CA MET A 1 -26.755 22.589 -3.185 1.00 1.04 C ATOM 3 C MET A 1 -26.521 23.850 -4.032 1.00 0.92 C ATOM 4 O MET A 1 -26.121 24.881 -3.525 1.00 0.72 O ATOM 5 CB MET A 1 -28.238 22.198 -3.198 1.00 1.23 C ATOM 6 CG MET A 1 -28.390 20.769 -3.726 1.00 1.63 C ATOM 7 SD MET A 1 -27.700 19.604 -2.525 1.00 1.77 S ATOM 8 CE MET A 1 -28.348 18.092 -3.278 1.00 2.60 C ATOM 0 H1 MET A 1 -26.661 22.016 -1.179 1.00 0.81 H new ATOM 0 H2 MET A 1 -25.420 23.074 -1.654 1.00 0.81 H new ATOM 0 H3 MET A 1 -26.994 23.664 -1.411 1.00 0.81 H new ATOM 0 HA MET A 1 -26.124 21.806 -3.606 1.00 1.04 H new ATOM 0 HB2 MET A 1 -28.652 22.270 -2.192 1.00 1.23 H new ATOM 0 HB3 MET A 1 -28.801 22.889 -3.825 1.00 1.23 H new ATOM 0 HG2 MET A 1 -29.442 20.545 -3.902 1.00 1.63 H new ATOM 0 HG3 MET A 1 -27.878 20.667 -4.683 1.00 1.63 H new ATOM 0 HE1 MET A 1 -28.037 17.230 -2.688 1.00 2.60 H new ATOM 0 HE2 MET A 1 -29.437 18.138 -3.308 1.00 2.60 H new ATOM 0 HE3 MET A 1 -27.961 17.996 -4.293 1.00 2.60 H new ATOM 20 N ILE A 2 -26.776 23.772 -5.317 1.00 1.14 N ATOM 21 CA ILE A 2 -26.574 24.966 -6.200 1.00 1.12 C ATOM 22 C ILE A 2 -27.605 26.051 -5.851 1.00 1.01 C ATOM 23 O ILE A 2 -28.800 25.816 -5.887 1.00 1.20 O ATOM 24 CB ILE A 2 -26.774 24.449 -7.635 1.00 1.51 C ATOM 25 CG1 ILE A 2 -25.473 23.803 -8.141 1.00 1.73 C ATOM 26 CG2 ILE A 2 -27.158 25.607 -8.569 1.00 1.61 C ATOM 27 CD1 ILE A 2 -24.338 24.834 -8.142 1.00 1.70 C ATOM 0 H ILE A 2 -27.115 22.935 -5.792 1.00 1.14 H new ATOM 0 HA ILE A 2 -25.589 25.415 -6.077 1.00 1.12 H new ATOM 0 HB ILE A 2 -27.575 23.710 -7.631 1.00 1.51 H new ATOM 0 HG12 ILE A 2 -25.207 22.958 -7.506 1.00 1.73 H new ATOM 0 HG13 ILE A 2 -25.620 23.411 -9.148 1.00 1.73 H new ATOM 0 HG21 ILE A 2 -27.297 25.227 -9.581 1.00 1.61 H new ATOM 0 HG22 ILE A 2 -28.086 26.062 -8.222 1.00 1.61 H new ATOM 0 HG23 ILE A 2 -26.365 26.354 -8.567 1.00 1.61 H new ATOM 0 HD11 ILE A 2 -23.422 24.366 -8.502 1.00 1.70 H new ATOM 0 HD12 ILE A 2 -24.602 25.665 -8.796 1.00 1.70 H new ATOM 0 HD13 ILE A 2 -24.182 25.205 -7.129 1.00 1.70 H new ATOM 39 N SER A 3 -27.142 27.231 -5.505 1.00 0.90 N ATOM 40 CA SER A 3 -28.072 28.353 -5.138 1.00 1.07 C ATOM 41 C SER A 3 -29.051 27.920 -4.032 1.00 1.04 C ATOM 42 O SER A 3 -30.161 28.414 -3.947 1.00 1.27 O ATOM 43 CB SER A 3 -28.823 28.693 -6.429 1.00 1.38 C ATOM 44 OG SER A 3 -28.068 29.641 -7.172 1.00 1.58 O ATOM 0 H SER A 3 -26.151 27.468 -5.460 1.00 0.90 H new ATOM 0 HA SER A 3 -27.530 29.213 -4.745 1.00 1.07 H new ATOM 0 HB2 SER A 3 -28.980 27.791 -7.021 1.00 1.38 H new ATOM 0 HB3 SER A 3 -29.808 29.097 -6.195 1.00 1.38 H new ATOM 0 HG SER A 3 -28.543 29.861 -8.000 1.00 1.58 H new ATOM 50 N SER A 4 -28.647 27.005 -3.181 1.00 0.83 N ATOM 51 CA SER A 4 -29.545 26.540 -2.077 1.00 0.88 C ATOM 52 C SER A 4 -28.736 25.765 -1.035 1.00 0.65 C ATOM 53 O SER A 4 -28.232 24.690 -1.307 1.00 0.57 O ATOM 54 CB SER A 4 -30.571 25.618 -2.746 1.00 1.08 C ATOM 55 OG SER A 4 -31.724 26.372 -3.106 1.00 1.40 O ATOM 0 H SER A 4 -27.730 26.559 -3.205 1.00 0.83 H new ATOM 0 HA SER A 4 -30.025 27.373 -1.562 1.00 0.88 H new ATOM 0 HB2 SER A 4 -30.136 25.154 -3.631 1.00 1.08 H new ATOM 0 HB3 SER A 4 -30.848 24.812 -2.067 1.00 1.08 H new ATOM 0 HG SER A 4 -31.447 27.232 -3.487 1.00 1.40 H new ATOM 61 N VAL A 5 -28.608 26.300 0.157 1.00 0.70 N ATOM 62 CA VAL A 5 -27.832 25.599 1.233 1.00 0.63 C ATOM 63 C VAL A 5 -26.433 25.220 0.716 1.00 0.52 C ATOM 64 O VAL A 5 -25.992 24.092 0.838 1.00 0.60 O ATOM 65 CB VAL A 5 -28.655 24.350 1.560 1.00 0.71 C ATOM 66 CG1 VAL A 5 -28.091 23.671 2.810 1.00 0.81 C ATOM 67 CG2 VAL A 5 -30.116 24.738 1.816 1.00 0.93 C ATOM 0 H VAL A 5 -29.009 27.196 0.433 1.00 0.70 H new ATOM 0 HA VAL A 5 -27.679 26.223 2.114 1.00 0.63 H new ATOM 0 HB VAL A 5 -28.604 23.664 0.715 1.00 0.71 H new ATOM 0 HG11 VAL A 5 -28.680 22.783 3.039 1.00 0.81 H new ATOM 0 HG12 VAL A 5 -27.055 23.383 2.632 1.00 0.81 H new ATOM 0 HG13 VAL A 5 -28.136 24.363 3.651 1.00 0.81 H new ATOM 0 HG21 VAL A 5 -30.695 23.844 2.048 1.00 0.93 H new ATOM 0 HG22 VAL A 5 -30.167 25.431 2.656 1.00 0.93 H new ATOM 0 HG23 VAL A 5 -30.527 25.215 0.926 1.00 0.93 H new ATOM 77 N CYS A 6 -25.745 26.162 0.128 1.00 0.52 N ATOM 78 CA CYS A 6 -24.377 25.886 -0.418 1.00 0.59 C ATOM 79 C CYS A 6 -23.424 25.434 0.696 1.00 0.57 C ATOM 80 O CYS A 6 -22.757 24.425 0.576 1.00 0.68 O ATOM 81 CB CYS A 6 -23.900 27.215 -1.009 1.00 0.73 C ATOM 82 SG CYS A 6 -24.876 27.612 -2.482 1.00 0.83 S ATOM 0 H CYS A 6 -26.072 27.120 -0.000 1.00 0.52 H new ATOM 0 HA CYS A 6 -24.398 25.088 -1.160 1.00 0.59 H new ATOM 0 HB2 CYS A 6 -24.000 28.010 -0.270 1.00 0.73 H new ATOM 0 HB3 CYS A 6 -22.843 27.151 -1.267 1.00 0.73 H new ATOM 0 HG CYS A 6 -25.410 26.525 -2.955 1.00 0.83 H new ATOM 88 N VAL A 7 -23.353 26.175 1.773 1.00 0.54 N ATOM 89 CA VAL A 7 -22.436 25.790 2.889 1.00 0.56 C ATOM 90 C VAL A 7 -23.145 24.829 3.852 1.00 0.50 C ATOM 91 O VAL A 7 -24.360 24.807 3.946 1.00 0.48 O ATOM 92 CB VAL A 7 -22.077 27.097 3.610 1.00 0.66 C ATOM 93 CG1 VAL A 7 -20.915 26.849 4.576 1.00 0.77 C ATOM 94 CG2 VAL A 7 -21.658 28.163 2.591 1.00 0.77 C ATOM 0 H VAL A 7 -23.889 27.029 1.928 1.00 0.54 H new ATOM 0 HA VAL A 7 -21.547 25.280 2.518 1.00 0.56 H new ATOM 0 HB VAL A 7 -22.951 27.445 4.161 1.00 0.66 H new ATOM 0 HG11 VAL A 7 -20.662 27.778 5.087 1.00 0.77 H new ATOM 0 HG12 VAL A 7 -21.207 26.099 5.311 1.00 0.77 H new ATOM 0 HG13 VAL A 7 -20.048 26.493 4.019 1.00 0.77 H new ATOM 0 HG21 VAL A 7 -21.406 29.086 3.113 1.00 0.77 H new ATOM 0 HG22 VAL A 7 -20.790 27.812 2.034 1.00 0.77 H new ATOM 0 HG23 VAL A 7 -22.481 28.350 1.901 1.00 0.77 H new ATOM 104 N SER A 8 -22.386 24.042 4.569 1.00 0.56 N ATOM 105 CA SER A 8 -22.991 23.076 5.542 1.00 0.59 C ATOM 106 C SER A 8 -22.203 23.067 6.866 1.00 0.62 C ATOM 107 O SER A 8 -22.387 22.195 7.694 1.00 0.74 O ATOM 108 CB SER A 8 -22.899 21.713 4.854 1.00 0.74 C ATOM 109 OG SER A 8 -23.780 20.800 5.498 1.00 0.90 O ATOM 0 H SER A 8 -21.367 24.025 4.524 1.00 0.56 H new ATOM 0 HA SER A 8 -24.018 23.342 5.794 1.00 0.59 H new ATOM 0 HB2 SER A 8 -23.161 21.807 3.800 1.00 0.74 H new ATOM 0 HB3 SER A 8 -21.876 21.340 4.896 1.00 0.74 H new ATOM 0 HG SER A 8 -23.695 20.894 6.470 1.00 0.90 H new ATOM 115 N SER A 9 -21.335 24.030 7.071 1.00 0.57 N ATOM 116 CA SER A 9 -20.538 24.084 8.341 1.00 0.65 C ATOM 117 C SER A 9 -21.197 25.032 9.347 1.00 0.57 C ATOM 118 O SER A 9 -21.178 24.798 10.540 1.00 0.59 O ATOM 119 CB SER A 9 -19.168 24.621 7.924 1.00 0.72 C ATOM 120 OG SER A 9 -19.341 25.823 7.180 1.00 1.37 O ATOM 0 H SER A 9 -21.143 24.784 6.411 1.00 0.57 H new ATOM 0 HA SER A 9 -20.469 23.109 8.823 1.00 0.65 H new ATOM 0 HB2 SER A 9 -18.555 24.810 8.805 1.00 0.72 H new ATOM 0 HB3 SER A 9 -18.642 23.880 7.323 1.00 0.72 H new ATOM 0 HG SER A 9 -18.465 26.171 6.912 1.00 1.37 H new ATOM 126 N TYR A 10 -21.768 26.101 8.860 1.00 0.54 N ATOM 127 CA TYR A 10 -22.443 27.099 9.753 1.00 0.47 C ATOM 128 C TYR A 10 -23.678 26.494 10.451 1.00 0.42 C ATOM 129 O TYR A 10 -23.786 25.294 10.620 1.00 0.48 O ATOM 130 CB TYR A 10 -22.847 28.254 8.817 1.00 0.48 C ATOM 131 CG TYR A 10 -23.778 27.781 7.709 1.00 0.48 C ATOM 132 CD1 TYR A 10 -24.267 26.464 7.677 1.00 0.50 C ATOM 133 CD2 TYR A 10 -24.144 28.677 6.703 1.00 0.52 C ATOM 134 CE1 TYR A 10 -25.112 26.054 6.650 1.00 0.54 C ATOM 135 CE2 TYR A 10 -24.990 28.264 5.670 1.00 0.55 C ATOM 136 CZ TYR A 10 -25.475 26.952 5.644 1.00 0.55 C ATOM 137 OH TYR A 10 -26.302 26.536 4.623 1.00 0.61 O ATOM 0 H TYR A 10 -21.798 26.332 7.867 1.00 0.54 H new ATOM 0 HA TYR A 10 -21.786 27.429 10.558 1.00 0.47 H new ATOM 0 HB2 TYR A 10 -23.338 29.037 9.396 1.00 0.48 H new ATOM 0 HB3 TYR A 10 -21.953 28.696 8.377 1.00 0.48 H new ATOM 0 HD1 TYR A 10 -23.986 25.767 8.453 1.00 0.50 H new ATOM 0 HD2 TYR A 10 -23.773 29.691 6.723 1.00 0.52 H new ATOM 0 HE1 TYR A 10 -25.487 25.041 6.631 1.00 0.54 H new ATOM 0 HE2 TYR A 10 -25.270 28.958 4.891 1.00 0.55 H new ATOM 0 HH TYR A 10 -25.859 25.828 4.111 1.00 0.61 H new ATOM 147 N ARG A 11 -24.606 27.319 10.857 1.00 0.38 N ATOM 148 CA ARG A 11 -25.828 26.800 11.544 1.00 0.36 C ATOM 149 C ARG A 11 -26.975 26.558 10.545 1.00 0.39 C ATOM 150 O ARG A 11 -27.867 25.774 10.805 1.00 0.43 O ATOM 151 CB ARG A 11 -26.205 27.892 12.546 1.00 0.30 C ATOM 152 CG ARG A 11 -25.246 27.845 13.738 1.00 0.29 C ATOM 153 CD ARG A 11 -25.966 27.256 14.956 1.00 0.32 C ATOM 154 NE ARG A 11 -25.396 27.982 16.129 1.00 0.26 N ATOM 155 CZ ARG A 11 -24.932 27.316 17.146 1.00 0.29 C ATOM 156 NH1 ARG A 11 -23.718 26.844 17.114 1.00 0.38 N ATOM 157 NH2 ARG A 11 -25.686 27.118 18.188 1.00 0.34 N ATOM 0 H ARG A 11 -24.572 28.332 10.743 1.00 0.38 H new ATOM 0 HA ARG A 11 -25.643 25.840 12.025 1.00 0.36 H new ATOM 0 HB2 ARG A 11 -26.160 28.870 12.068 1.00 0.30 H new ATOM 0 HB3 ARG A 11 -27.231 27.750 12.885 1.00 0.30 H new ATOM 0 HG2 ARG A 11 -24.373 27.240 13.492 1.00 0.29 H new ATOM 0 HG3 ARG A 11 -24.885 28.848 13.966 1.00 0.29 H new ATOM 0 HD2 ARG A 11 -27.044 27.403 14.887 1.00 0.32 H new ATOM 0 HD3 ARG A 11 -25.795 26.182 15.035 1.00 0.32 H new ATOM 0 HE ARG A 11 -25.370 29.002 16.133 1.00 0.26 H new ATOM 0 HH11 ARG A 11 -23.133 26.997 16.293 1.00 0.38 H new ATOM 0 HH12 ARG A 11 -23.353 26.322 17.910 1.00 0.38 H new ATOM 0 HH21 ARG A 11 -26.638 27.484 18.206 1.00 0.34 H new ATOM 0 HH22 ARG A 11 -25.325 26.596 18.987 1.00 0.34 H new ATOM 171 N GLY A 12 -26.966 27.218 9.408 1.00 0.42 N ATOM 172 CA GLY A 12 -28.064 27.007 8.415 1.00 0.47 C ATOM 173 C GLY A 12 -28.184 28.220 7.489 1.00 0.46 C ATOM 174 O GLY A 12 -28.228 29.352 7.934 1.00 0.43 O ATOM 0 H GLY A 12 -26.250 27.888 9.129 1.00 0.42 H new ATOM 0 HA2 GLY A 12 -27.865 26.111 7.827 1.00 0.47 H new ATOM 0 HA3 GLY A 12 -29.008 26.844 8.935 1.00 0.47 H new ATOM 178 N ARG A 13 -28.248 27.981 6.201 1.00 0.51 N ATOM 179 CA ARG A 13 -28.379 29.101 5.212 1.00 0.53 C ATOM 180 C ARG A 13 -29.639 29.935 5.492 1.00 0.51 C ATOM 181 O ARG A 13 -29.723 31.085 5.106 1.00 0.52 O ATOM 182 CB ARG A 13 -28.492 28.421 3.843 1.00 0.61 C ATOM 183 CG ARG A 13 -27.245 28.731 3.013 1.00 0.65 C ATOM 184 CD ARG A 13 -27.563 29.833 1.997 1.00 0.69 C ATOM 185 NE ARG A 13 -27.490 31.107 2.771 1.00 0.70 N ATOM 186 CZ ARG A 13 -28.166 32.147 2.380 1.00 0.78 C ATOM 187 NH1 ARG A 13 -27.784 32.815 1.330 1.00 0.94 N ATOM 188 NH2 ARG A 13 -29.221 32.522 3.044 1.00 0.73 N ATOM 0 H ARG A 13 -28.215 27.049 5.788 1.00 0.51 H new ATOM 0 HA ARG A 13 -27.530 29.783 5.266 1.00 0.53 H new ATOM 0 HB2 ARG A 13 -28.599 27.344 3.968 1.00 0.61 H new ATOM 0 HB3 ARG A 13 -29.384 28.772 3.324 1.00 0.61 H new ATOM 0 HG2 ARG A 13 -26.431 29.048 3.665 1.00 0.65 H new ATOM 0 HG3 ARG A 13 -26.908 27.833 2.496 1.00 0.65 H new ATOM 0 HD2 ARG A 13 -26.848 29.830 1.175 1.00 0.69 H new ATOM 0 HD3 ARG A 13 -28.552 29.693 1.560 1.00 0.69 H new ATOM 0 HE ARG A 13 -26.909 31.162 3.608 1.00 0.70 H new ATOM 0 HH11 ARG A 13 -26.954 32.523 0.814 1.00 0.94 H new ATOM 0 HH12 ARG A 13 -28.314 33.631 1.024 1.00 0.94 H new ATOM 0 HH21 ARG A 13 -29.516 32.000 3.869 1.00 0.73 H new ATOM 0 HH22 ARG A 13 -29.752 33.337 2.739 1.00 0.73 H new ATOM 202 N LYS A 14 -30.610 29.364 6.168 1.00 0.53 N ATOM 203 CA LYS A 14 -31.864 30.119 6.490 1.00 0.54 C ATOM 204 C LYS A 14 -31.496 31.417 7.207 1.00 0.50 C ATOM 205 O LYS A 14 -31.959 32.491 6.875 1.00 0.54 O ATOM 206 CB LYS A 14 -32.657 29.204 7.436 1.00 0.54 C ATOM 207 CG LYS A 14 -32.783 27.794 6.844 1.00 0.59 C ATOM 208 CD LYS A 14 -32.424 26.759 7.913 1.00 0.62 C ATOM 209 CE LYS A 14 -33.694 26.049 8.392 1.00 0.67 C ATOM 210 NZ LYS A 14 -33.392 25.619 9.786 1.00 0.65 N ATOM 0 H LYS A 14 -30.587 28.404 6.511 1.00 0.53 H new ATOM 0 HA LYS A 14 -32.439 30.374 5.600 1.00 0.54 H new ATOM 0 HB2 LYS A 14 -32.159 29.154 8.405 1.00 0.54 H new ATOM 0 HB3 LYS A 14 -33.649 29.622 7.608 1.00 0.54 H new ATOM 0 HG2 LYS A 14 -33.799 27.627 6.487 1.00 0.59 H new ATOM 0 HG3 LYS A 14 -32.122 27.689 5.984 1.00 0.59 H new ATOM 0 HD2 LYS A 14 -31.721 26.032 7.507 1.00 0.62 H new ATOM 0 HD3 LYS A 14 -31.929 27.246 8.753 1.00 0.62 H new ATOM 0 HE2 LYS A 14 -34.555 26.717 8.363 1.00 0.67 H new ATOM 0 HE3 LYS A 14 -33.932 25.195 7.758 1.00 0.67 H new ATOM 0 HZ1 LYS A 14 -34.020 24.834 10.051 1.00 0.65 H new ATOM 0 HZ2 LYS A 14 -32.402 25.306 9.846 1.00 0.65 H new ATOM 0 HZ3 LYS A 14 -33.542 26.417 10.436 1.00 0.65 H new HETATM 224 N SEP A 15 -30.641 31.300 8.182 1.00 0.44 N HETATM 225 CA SEP A 15 -30.177 32.489 8.956 1.00 0.41 C HETATM 226 CB SEP A 15 -31.263 32.744 10.002 1.00 0.41 C HETATM 227 OG SEP A 15 -32.240 33.646 9.466 1.00 0.50 O HETATM 228 C SEP A 15 -28.830 32.166 9.617 1.00 0.36 C HETATM 229 O SEP A 15 -27.833 32.806 9.345 1.00 0.40 O HETATM 230 P SEP A 15 -32.022 35.239 9.559 1.00 0.52 P HETATM 231 O1P SEP A 15 -32.015 35.623 10.987 1.00 0.49 O HETATM 232 O2P SEP A 15 -30.878 35.601 8.692 1.00 0.72 O HETATM 233 O3P SEP A 15 -33.365 35.816 8.888 1.00 0.75 O HETATM 0 HB3 SEP A 15 -31.737 31.805 10.286 1.00 0.41 H new HETATM 0 HB2 SEP A 15 -30.821 33.164 10.905 1.00 0.41 H new HETATM 0 HA SEP A 15 -30.027 33.369 8.331 1.00 0.41 H new ATOM 239 N GLY A 16 -28.789 31.166 10.466 1.00 0.33 N ATOM 240 CA GLY A 16 -27.498 30.789 11.124 1.00 0.31 C ATOM 241 C GLY A 16 -27.430 31.385 12.534 1.00 0.24 C ATOM 242 O GLY A 16 -27.085 32.537 12.713 1.00 0.29 O ATOM 0 H GLY A 16 -29.592 30.596 10.731 1.00 0.33 H new ATOM 0 HA2 GLY A 16 -27.411 29.704 11.175 1.00 0.31 H new ATOM 0 HA3 GLY A 16 -26.659 31.149 10.528 1.00 0.31 H new ATOM 246 N ASN A 17 -27.755 30.606 13.537 1.00 0.20 N ATOM 247 CA ASN A 17 -27.711 31.122 14.944 1.00 0.17 C ATOM 248 C ASN A 17 -26.267 31.437 15.360 1.00 0.20 C ATOM 249 O ASN A 17 -25.471 30.547 15.597 1.00 0.26 O ATOM 250 CB ASN A 17 -28.282 29.991 15.810 1.00 0.20 C ATOM 251 CG ASN A 17 -29.717 30.323 16.228 1.00 0.20 C ATOM 252 OD1 ASN A 17 -30.273 31.319 15.813 1.00 0.26 O ATOM 253 ND2 ASN A 17 -30.349 29.521 17.034 1.00 0.29 N ATOM 0 H ASN A 17 -28.049 29.634 13.443 1.00 0.20 H new ATOM 0 HA ASN A 17 -28.279 32.046 15.053 1.00 0.17 H new ATOM 0 HB2 ASN A 17 -28.264 29.053 15.255 1.00 0.20 H new ATOM 0 HB3 ASN A 17 -27.661 29.850 16.694 1.00 0.20 H new ATOM 0 HD21 ASN A 17 -31.307 29.730 17.314 1.00 0.29 H new ATOM 0 HD22 ASN A 17 -29.886 28.683 17.386 1.00 0.29 H new ATOM 260 N LYS A 18 -25.930 32.698 15.455 1.00 0.24 N ATOM 261 CA LYS A 18 -24.541 33.080 15.865 1.00 0.32 C ATOM 262 C LYS A 18 -24.322 32.757 17.352 1.00 0.34 C ATOM 263 O LYS A 18 -25.249 32.377 18.045 1.00 0.33 O ATOM 264 CB LYS A 18 -24.458 34.594 15.622 1.00 0.40 C ATOM 265 CG LYS A 18 -24.145 34.867 14.146 1.00 0.49 C ATOM 266 CD LYS A 18 -22.785 35.563 14.027 1.00 0.59 C ATOM 267 CE LYS A 18 -22.960 37.072 14.223 1.00 0.71 C ATOM 268 NZ LYS A 18 -21.818 37.694 13.495 1.00 0.81 N ATOM 0 H LYS A 18 -26.556 33.481 15.267 1.00 0.24 H new ATOM 0 HA LYS A 18 -23.779 32.537 15.307 1.00 0.32 H new ATOM 0 HB2 LYS A 18 -25.400 35.068 15.897 1.00 0.40 H new ATOM 0 HB3 LYS A 18 -23.685 35.031 16.254 1.00 0.40 H new ATOM 0 HG2 LYS A 18 -24.136 33.931 13.587 1.00 0.49 H new ATOM 0 HG3 LYS A 18 -24.924 35.492 13.709 1.00 0.49 H new ATOM 0 HD2 LYS A 18 -22.096 35.167 14.773 1.00 0.59 H new ATOM 0 HD3 LYS A 18 -22.347 35.362 13.050 1.00 0.59 H new ATOM 0 HE2 LYS A 18 -23.915 37.413 13.823 1.00 0.71 H new ATOM 0 HE3 LYS A 18 -22.944 37.336 15.280 1.00 0.71 H new ATOM 0 HZ1 LYS A 18 -21.871 38.729 13.585 1.00 0.81 H new ATOM 0 HZ2 LYS A 18 -20.922 37.357 13.902 1.00 0.81 H new ATOM 0 HZ3 LYS A 18 -21.863 37.431 12.490 1.00 0.81 H new ATOM 282 N PRO A 19 -23.095 32.920 17.797 1.00 0.43 N ATOM 283 CA PRO A 19 -22.813 32.628 19.232 1.00 0.48 C ATOM 284 C PRO A 19 -23.635 33.524 20.196 1.00 0.47 C ATOM 285 O PRO A 19 -23.872 33.131 21.321 1.00 0.51 O ATOM 286 CB PRO A 19 -21.298 32.814 19.363 1.00 0.58 C ATOM 287 CG PRO A 19 -20.906 33.693 18.229 1.00 0.59 C ATOM 288 CD PRO A 19 -21.879 33.409 17.118 1.00 0.51 C ATOM 0 HA PRO A 19 -23.117 31.621 19.519 1.00 0.48 H new ATOM 0 HB2 PRO A 19 -21.040 33.269 20.319 1.00 0.58 H new ATOM 0 HB3 PRO A 19 -20.779 31.856 19.315 1.00 0.58 H new ATOM 0 HG2 PRO A 19 -20.944 34.743 18.520 1.00 0.59 H new ATOM 0 HG3 PRO A 19 -19.884 33.487 17.913 1.00 0.59 H new ATOM 0 HD2 PRO A 19 -22.086 34.306 16.534 1.00 0.51 H new ATOM 0 HD3 PRO A 19 -21.484 32.663 16.428 1.00 0.51 H new ATOM 296 N PRO A 20 -24.092 34.669 19.718 1.00 0.44 N ATOM 297 CA PRO A 20 -24.942 35.521 20.605 1.00 0.46 C ATOM 298 C PRO A 20 -26.325 35.709 19.970 1.00 0.40 C ATOM 299 O PRO A 20 -26.470 35.677 18.762 1.00 0.36 O ATOM 300 CB PRO A 20 -24.207 36.853 20.680 1.00 0.55 C ATOM 301 CG PRO A 20 -23.413 36.900 19.433 1.00 0.55 C ATOM 302 CD PRO A 20 -23.010 35.484 19.145 1.00 0.51 C ATOM 0 HA PRO A 20 -25.095 35.082 21.591 1.00 0.46 H new ATOM 0 HB2 PRO A 20 -24.903 37.689 20.740 1.00 0.55 H new ATOM 0 HB3 PRO A 20 -23.568 36.906 21.561 1.00 0.55 H new ATOM 0 HG2 PRO A 20 -24.000 37.313 18.612 1.00 0.55 H new ATOM 0 HG3 PRO A 20 -22.537 37.538 19.552 1.00 0.55 H new ATOM 0 HD2 PRO A 20 -22.907 35.311 18.074 1.00 0.51 H new ATOM 0 HD3 PRO A 20 -22.049 35.244 19.600 1.00 0.51 H new HETATM 310 N SEP A 21 -27.336 35.906 20.779 1.00 0.43 N HETATM 311 CA SEP A 21 -28.728 36.099 20.247 1.00 0.40 C HETATM 312 CB SEP A 21 -28.713 37.460 19.546 1.00 0.43 C HETATM 313 OG SEP A 21 -30.061 37.857 19.257 1.00 0.49 O HETATM 314 C SEP A 21 -29.090 34.979 19.258 1.00 0.34 C HETATM 315 O SEP A 21 -29.192 35.198 18.064 1.00 0.32 O HETATM 316 P SEP A 21 -30.440 38.507 17.833 1.00 0.53 P HETATM 317 O1P SEP A 21 -29.692 39.776 17.689 1.00 0.76 O HETATM 318 O2P SEP A 21 -30.318 37.456 16.798 1.00 0.70 O HETATM 319 O3P SEP A 21 -31.999 38.856 18.011 1.00 0.75 O HETATM 0 HB3 SEP A 21 -28.230 38.204 20.180 1.00 0.43 H new HETATM 0 HB2 SEP A 21 -28.133 37.402 18.625 1.00 0.43 H new HETATM 0 HA SEP A 21 -29.473 36.065 21.042 1.00 0.40 H new ATOM 325 N LYS A 22 -29.285 33.779 19.748 1.00 0.35 N ATOM 326 CA LYS A 22 -29.641 32.638 18.844 1.00 0.33 C ATOM 327 C LYS A 22 -31.076 32.803 18.312 1.00 0.32 C ATOM 328 O LYS A 22 -31.980 32.078 18.683 1.00 0.41 O ATOM 329 CB LYS A 22 -29.515 31.382 19.714 1.00 0.42 C ATOM 330 CG LYS A 22 -28.043 30.966 19.805 1.00 0.48 C ATOM 331 CD LYS A 22 -27.645 30.794 21.275 1.00 0.59 C ATOM 332 CE LYS A 22 -27.116 29.373 21.502 1.00 0.59 C ATOM 333 NZ LYS A 22 -28.315 28.559 21.860 1.00 0.57 N ATOM 0 H LYS A 22 -29.213 33.539 20.737 1.00 0.35 H new ATOM 0 HA LYS A 22 -28.992 32.586 17.970 1.00 0.33 H new ATOM 0 HB2 LYS A 22 -29.911 31.576 20.711 1.00 0.42 H new ATOM 0 HB3 LYS A 22 -30.107 30.572 19.289 1.00 0.42 H new ATOM 0 HG2 LYS A 22 -27.885 30.033 19.264 1.00 0.48 H new ATOM 0 HG3 LYS A 22 -27.412 31.719 19.333 1.00 0.48 H new ATOM 0 HD2 LYS A 22 -26.882 31.524 21.543 1.00 0.59 H new ATOM 0 HD3 LYS A 22 -28.504 30.980 21.919 1.00 0.59 H new ATOM 0 HE2 LYS A 22 -26.631 28.986 20.606 1.00 0.59 H new ATOM 0 HE3 LYS A 22 -26.374 29.352 22.300 1.00 0.59 H new ATOM 0 HZ1 LYS A 22 -28.213 27.600 21.470 1.00 0.57 H new ATOM 0 HZ2 LYS A 22 -28.401 28.505 22.895 1.00 0.57 H new ATOM 0 HZ3 LYS A 22 -29.168 29.004 21.465 1.00 0.57 H new ATOM 347 N THR A 23 -31.277 33.760 17.444 1.00 0.27 N ATOM 348 CA THR A 23 -32.639 34.002 16.870 1.00 0.32 C ATOM 349 C THR A 23 -32.674 33.613 15.383 1.00 0.29 C ATOM 350 O THR A 23 -33.708 33.256 14.855 1.00 0.36 O ATOM 351 CB THR A 23 -32.879 35.509 17.030 1.00 0.38 C ATOM 352 OG1 THR A 23 -32.643 35.893 18.380 1.00 0.53 O ATOM 353 CG2 THR A 23 -34.323 35.843 16.656 1.00 0.57 C ATOM 0 H THR A 23 -30.551 34.391 17.104 1.00 0.27 H new ATOM 0 HA THR A 23 -33.403 33.408 17.372 1.00 0.32 H new ATOM 0 HB THR A 23 -32.197 36.050 16.373 1.00 0.38 H new ATOM 0 HG1 THR A 23 -32.543 36.867 18.431 1.00 0.53 H new ATOM 0 HG21 THR A 23 -34.490 36.914 16.771 1.00 0.57 H new ATOM 0 HG22 THR A 23 -34.506 35.556 15.621 1.00 0.57 H new ATOM 0 HG23 THR A 23 -35.004 35.298 17.310 1.00 0.57 H new ATOM 361 N CYS A 24 -31.546 33.695 14.712 1.00 0.25 N ATOM 362 CA CYS A 24 -31.478 33.345 13.254 1.00 0.27 C ATOM 363 C CYS A 24 -32.199 32.020 12.961 1.00 0.29 C ATOM 364 O CYS A 24 -33.157 31.984 12.211 1.00 0.39 O ATOM 365 CB CYS A 24 -29.982 33.218 12.960 1.00 0.25 C ATOM 366 SG CYS A 24 -29.317 34.830 12.475 1.00 0.28 S ATOM 0 H CYS A 24 -30.659 33.993 15.118 1.00 0.25 H new ATOM 0 HA CYS A 24 -31.967 34.096 12.633 1.00 0.27 H new ATOM 0 HB2 CYS A 24 -29.458 32.848 13.842 1.00 0.25 H new ATOM 0 HB3 CYS A 24 -29.818 32.492 12.164 1.00 0.25 H new ATOM 0 HG CYS A 24 -30.205 35.474 11.777 1.00 0.28 H new ATOM 372 N LEU A 25 -31.748 30.936 13.543 1.00 0.26 N ATOM 373 CA LEU A 25 -32.413 29.619 13.298 1.00 0.31 C ATOM 374 C LEU A 25 -33.727 29.551 14.077 1.00 0.35 C ATOM 375 O LEU A 25 -34.796 29.767 13.543 1.00 0.44 O ATOM 376 CB LEU A 25 -31.442 28.558 13.835 1.00 0.29 C ATOM 377 CG LEU A 25 -30.507 28.071 12.729 1.00 0.32 C ATOM 378 CD1 LEU A 25 -29.438 27.169 13.344 1.00 0.35 C ATOM 379 CD2 LEU A 25 -31.302 27.270 11.696 1.00 0.44 C ATOM 0 H LEU A 25 -30.949 30.906 14.176 1.00 0.26 H new ATOM 0 HA LEU A 25 -32.638 29.469 12.242 1.00 0.31 H new ATOM 0 HB2 LEU A 25 -30.857 28.975 14.655 1.00 0.29 H new ATOM 0 HB3 LEU A 25 -32.003 27.716 14.240 1.00 0.29 H new ATOM 0 HG LEU A 25 -30.041 28.928 12.243 1.00 0.32 H new ATOM 0 HD11 LEU A 25 -28.766 26.816 12.562 1.00 0.35 H new ATOM 0 HD12 LEU A 25 -28.870 27.731 14.085 1.00 0.35 H new ATOM 0 HD13 LEU A 25 -29.915 26.315 13.825 1.00 0.35 H new ATOM 0 HD21 LEU A 25 -30.632 26.925 10.909 1.00 0.44 H new ATOM 0 HD22 LEU A 25 -31.766 26.411 12.180 1.00 0.44 H new ATOM 0 HD23 LEU A 25 -32.076 27.903 11.262 1.00 0.44 H new ATOM 391 N LYS A 26 -33.632 29.255 15.349 1.00 0.34 N ATOM 392 CA LYS A 26 -34.835 29.158 16.227 1.00 0.41 C ATOM 393 C LYS A 26 -35.885 28.185 15.652 1.00 0.46 C ATOM 394 O LYS A 26 -37.067 28.307 15.930 1.00 0.56 O ATOM 395 CB LYS A 26 -35.382 30.584 16.297 1.00 0.46 C ATOM 396 CG LYS A 26 -35.746 30.910 17.746 1.00 0.53 C ATOM 397 CD LYS A 26 -36.993 31.806 17.790 1.00 0.65 C ATOM 398 CE LYS A 26 -38.177 31.122 17.084 1.00 0.69 C ATOM 399 NZ LYS A 26 -38.342 29.793 17.752 1.00 0.70 N ATOM 0 H LYS A 26 -32.749 29.072 15.825 1.00 0.34 H new ATOM 0 HA LYS A 26 -34.585 28.763 17.212 1.00 0.41 H new ATOM 0 HB2 LYS A 26 -34.638 31.290 15.928 1.00 0.46 H new ATOM 0 HB3 LYS A 26 -36.259 30.682 15.658 1.00 0.46 H new ATOM 0 HG2 LYS A 26 -35.931 29.989 18.298 1.00 0.53 H new ATOM 0 HG3 LYS A 26 -34.911 31.412 18.234 1.00 0.53 H new ATOM 0 HD2 LYS A 26 -37.256 32.022 18.826 1.00 0.65 H new ATOM 0 HD3 LYS A 26 -36.779 32.761 17.310 1.00 0.65 H new ATOM 0 HE2 LYS A 26 -39.084 31.720 17.175 1.00 0.69 H new ATOM 0 HE3 LYS A 26 -37.980 31.002 16.019 1.00 0.69 H new ATOM 0 HZ1 LYS A 26 -39.347 29.524 17.747 1.00 0.70 H new ATOM 0 HZ2 LYS A 26 -37.789 29.076 17.240 1.00 0.70 H new ATOM 0 HZ3 LYS A 26 -38.005 29.854 18.734 1.00 0.70 H new ATOM 413 N GLU A 27 -35.463 27.221 14.867 1.00 0.44 N ATOM 414 CA GLU A 27 -36.429 26.240 14.281 1.00 0.49 C ATOM 415 C GLU A 27 -36.210 24.850 14.893 1.00 0.49 C ATOM 416 O GLU A 27 -37.124 24.246 15.424 1.00 0.56 O ATOM 417 CB GLU A 27 -36.114 26.211 12.781 1.00 0.53 C ATOM 418 CG GLU A 27 -36.429 27.573 12.146 1.00 0.59 C ATOM 419 CD GLU A 27 -35.477 27.828 10.972 1.00 0.69 C ATOM 420 OE1 GLU A 27 -34.274 27.805 11.188 1.00 0.75 O ATOM 421 OE2 GLU A 27 -35.965 28.035 9.875 1.00 0.90 O ATOM 0 H GLU A 27 -34.488 27.072 14.607 1.00 0.44 H new ATOM 0 HA GLU A 27 -37.464 26.520 14.477 1.00 0.49 H new ATOM 0 HB2 GLU A 27 -35.063 25.964 12.627 1.00 0.53 H new ATOM 0 HB3 GLU A 27 -36.699 25.431 12.294 1.00 0.53 H new ATOM 0 HG2 GLU A 27 -37.462 27.593 11.800 1.00 0.59 H new ATOM 0 HG3 GLU A 27 -36.326 28.364 12.889 1.00 0.59 H new ATOM 428 N GLU A 28 -35.005 24.337 14.808 1.00 0.47 N ATOM 429 CA GLU A 28 -34.714 22.978 15.366 1.00 0.50 C ATOM 430 C GLU A 28 -33.630 23.061 16.448 1.00 0.47 C ATOM 431 O GLU A 28 -33.815 22.597 17.557 1.00 0.53 O ATOM 432 CB GLU A 28 -34.210 22.140 14.178 1.00 0.56 C ATOM 433 CG GLU A 28 -34.992 22.492 12.899 1.00 0.59 C ATOM 434 CD GLU A 28 -34.141 23.387 11.985 1.00 0.58 C ATOM 435 OE1 GLU A 28 -33.384 24.200 12.500 1.00 0.54 O ATOM 436 OE2 GLU A 28 -34.271 23.255 10.779 1.00 0.68 O ATOM 0 H GLU A 28 -34.208 24.803 14.375 1.00 0.47 H new ATOM 0 HA GLU A 28 -35.598 22.539 15.828 1.00 0.50 H new ATOM 0 HB2 GLU A 28 -33.147 22.322 14.023 1.00 0.56 H new ATOM 0 HB3 GLU A 28 -34.323 21.079 14.400 1.00 0.56 H new ATOM 0 HG2 GLU A 28 -35.269 21.580 12.371 1.00 0.59 H new ATOM 0 HG3 GLU A 28 -35.919 23.003 13.160 1.00 0.59 H new ATOM 443 N MET A 29 -32.494 23.641 16.132 1.00 0.42 N ATOM 444 CA MET A 29 -31.393 23.742 17.143 1.00 0.43 C ATOM 445 C MET A 29 -31.154 25.204 17.549 1.00 0.38 C ATOM 446 O MET A 29 -31.438 26.124 16.803 1.00 0.47 O ATOM 447 CB MET A 29 -30.156 23.155 16.448 1.00 0.49 C ATOM 448 CG MET A 29 -29.646 24.120 15.369 1.00 0.55 C ATOM 449 SD MET A 29 -28.935 23.172 14.001 1.00 0.85 S ATOM 450 CE MET A 29 -30.105 23.697 12.722 1.00 1.28 C ATOM 0 H MET A 29 -32.283 24.047 15.220 1.00 0.42 H new ATOM 0 HA MET A 29 -31.634 23.207 18.062 1.00 0.43 H new ATOM 0 HB2 MET A 29 -29.371 22.970 17.181 1.00 0.49 H new ATOM 0 HB3 MET A 29 -30.404 22.194 15.998 1.00 0.49 H new ATOM 0 HG2 MET A 29 -30.464 24.743 15.007 1.00 0.55 H new ATOM 0 HG3 MET A 29 -28.896 24.790 15.790 1.00 0.55 H new ATOM 0 HE1 MET A 29 -30.218 22.903 11.984 1.00 1.28 H new ATOM 0 HE2 MET A 29 -31.072 23.909 13.178 1.00 1.28 H new ATOM 0 HE3 MET A 29 -29.730 24.596 12.232 1.00 1.28 H new ATOM 460 N ALA A 30 -30.628 25.419 18.731 1.00 0.35 N ATOM 461 CA ALA A 30 -30.361 26.813 19.195 1.00 0.32 C ATOM 462 C ALA A 30 -28.847 27.083 19.218 1.00 0.31 C ATOM 463 O ALA A 30 -28.391 27.854 18.388 1.00 0.34 O ATOM 464 CB ALA A 30 -30.954 26.880 20.607 1.00 0.45 C ATOM 465 OXT ALA A 30 -28.167 26.517 20.062 1.00 0.43 O ATOM 0 H ALA A 30 -30.372 24.687 19.394 1.00 0.35 H new ATOM 0 HA ALA A 30 -30.801 27.563 18.538 1.00 0.32 H new ATOM 0 HB1 ALA A 30 -30.799 27.877 21.020 1.00 0.45 H new ATOM 0 HB2 ALA A 30 -32.022 26.668 20.563 1.00 0.45 H new ATOM 0 HB3 ALA A 30 -30.463 26.143 21.243 1.00 0.45 H new TER 471 ALA A 30