USER MOD reduce.3.24.130724 H: found=0, std=0, add=234, rem=0, adj=13 USER MOD reduce.3.24.130724 removed 237 hydrogens (10 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD NoAdj-H: A 15 SEP H2 : A 15 SEP N : A 14 LYS C :(H bumps) USER MOD NoAdj-H: A 21 SEP H2 : A 21 SEP N : A 20 PRO C :(H bumps) USER MOD NoAdj-H: A 21 SEP H : A 21 SEP N : A 20 PRO C :(H bumps) USER MOD Single : A 1 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 1 MET N :NH3+ 164:sc= 0.0019 (180deg=0) 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 -56:sc=0.000466 USER MOD Single : A 9 SER OG : rot -52:sc= 0.057 USER MOD Single : A 10 TYR OH : rot 128:sc= 0.131 USER MOD Single : A 14 LYS NZ :NH3+ 136:sc= 1.77 (180deg=-0.444) USER MOD Single : A 17 ASN : amide:sc= -0.527 K(o=-0.53,f=-11!) USER MOD Single : A 18 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 22 LYS NZ :NH3+ -169:sc= 1.16 (180deg=1.14) USER MOD Single : A 23 THR OG1 : rot 180:sc= 0 USER MOD Single : A 24 CYS SG : rot 180:sc= 0 USER MOD Single : A 26 LYS NZ :NH3+ -174:sc= 1.2 (180deg=1.1) USER MOD Single : A 29 MET CE :methyl 145:sc= -0.176 (180deg=-1.43) USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 1 -16.348 46.849 8.584 1.00 3.43 N ATOM 2 CA MET A 1 -16.200 45.492 9.195 1.00 3.28 C ATOM 3 C MET A 1 -15.565 44.522 8.191 1.00 2.68 C ATOM 4 O MET A 1 -15.521 44.786 7.005 1.00 2.40 O ATOM 5 CB MET A 1 -17.627 45.049 9.544 1.00 3.57 C ATOM 6 CG MET A 1 -17.768 44.918 11.063 1.00 4.34 C ATOM 7 SD MET A 1 -17.604 46.550 11.829 1.00 5.14 S ATOM 8 CE MET A 1 -17.347 45.981 13.527 1.00 5.90 C ATOM 0 H1 MET A 1 -17.010 47.415 9.152 1.00 3.43 H new ATOM 0 H2 MET A 1 -15.422 47.321 8.558 1.00 3.43 H new ATOM 0 H3 MET A 1 -16.716 46.756 7.616 1.00 3.43 H new ATOM 0 HA MET A 1 -15.554 45.507 10.073 1.00 3.28 H new ATOM 0 HB2 MET A 1 -18.347 45.774 9.163 1.00 3.57 H new ATOM 0 HB3 MET A 1 -17.850 44.096 9.065 1.00 3.57 H new ATOM 0 HG2 MET A 1 -18.736 44.483 11.313 1.00 4.34 H new ATOM 0 HG3 MET A 1 -17.005 44.244 11.453 1.00 4.34 H new ATOM 0 HE1 MET A 1 -17.220 46.842 14.184 1.00 5.90 H new ATOM 0 HE2 MET A 1 -18.211 45.401 13.851 1.00 5.90 H new ATOM 0 HE3 MET A 1 -16.455 45.357 13.570 1.00 5.90 H new ATOM 20 N ILE A 2 -15.073 43.401 8.659 1.00 2.75 N ATOM 21 CA ILE A 2 -14.438 42.410 7.735 1.00 2.45 C ATOM 22 C ILE A 2 -15.254 41.110 7.717 1.00 2.32 C ATOM 23 O ILE A 2 -15.723 40.648 8.741 1.00 2.59 O ATOM 24 CB ILE A 2 -13.035 42.167 8.311 1.00 2.99 C ATOM 25 CG1 ILE A 2 -12.178 43.431 8.142 1.00 3.07 C ATOM 26 CG2 ILE A 2 -12.364 40.995 7.583 1.00 3.18 C ATOM 27 CD1 ILE A 2 -12.051 43.787 6.656 1.00 2.82 C ATOM 0 H ILE A 2 -15.084 43.129 9.642 1.00 2.75 H new ATOM 0 HA ILE A 2 -14.393 42.769 6.707 1.00 2.45 H new ATOM 0 HB ILE A 2 -13.125 41.927 9.371 1.00 2.99 H new ATOM 0 HG12 ILE A 2 -12.629 44.261 8.685 1.00 3.07 H new ATOM 0 HG13 ILE A 2 -11.189 43.269 8.571 1.00 3.07 H new ATOM 0 HG21 ILE A 2 -11.370 40.830 7.998 1.00 3.18 H new ATOM 0 HG22 ILE A 2 -12.965 40.095 7.712 1.00 3.18 H new ATOM 0 HG23 ILE A 2 -12.280 41.226 6.521 1.00 3.18 H new ATOM 0 HD11 ILE A 2 -11.442 44.684 6.548 1.00 2.82 H new ATOM 0 HD12 ILE A 2 -11.579 42.961 6.123 1.00 2.82 H new ATOM 0 HD13 ILE A 2 -13.042 43.969 6.239 1.00 2.82 H new ATOM 39 N SER A 3 -15.422 40.519 6.561 1.00 2.09 N ATOM 40 CA SER A 3 -16.204 39.245 6.472 1.00 2.06 C ATOM 41 C SER A 3 -15.258 38.040 6.403 1.00 2.01 C ATOM 42 O SER A 3 -14.081 38.175 6.119 1.00 2.17 O ATOM 43 CB SER A 3 -17.020 39.363 5.185 1.00 2.11 C ATOM 44 OG SER A 3 -18.103 38.443 5.235 1.00 2.19 O ATOM 0 H SER A 3 -15.052 40.862 5.675 1.00 2.09 H new ATOM 0 HA SER A 3 -16.841 39.095 7.344 1.00 2.06 H new ATOM 0 HB2 SER A 3 -17.395 40.380 5.070 1.00 2.11 H new ATOM 0 HB3 SER A 3 -16.390 39.156 4.320 1.00 2.11 H new ATOM 0 HG SER A 3 -18.632 38.515 4.413 1.00 2.19 H new ATOM 50 N SER A 4 -15.766 36.860 6.661 1.00 1.87 N ATOM 51 CA SER A 4 -14.908 35.636 6.614 1.00 1.90 C ATOM 52 C SER A 4 -15.788 34.380 6.588 1.00 1.56 C ATOM 53 O SER A 4 -16.762 34.293 7.308 1.00 1.47 O ATOM 54 CB SER A 4 -14.073 35.679 7.897 1.00 2.22 C ATOM 55 OG SER A 4 -12.809 36.274 7.619 1.00 2.65 O ATOM 0 H SER A 4 -16.742 36.692 6.903 1.00 1.87 H new ATOM 0 HA SER A 4 -14.279 35.607 5.724 1.00 1.90 H new ATOM 0 HB2 SER A 4 -14.595 36.250 8.665 1.00 2.22 H new ATOM 0 HB3 SER A 4 -13.935 34.671 8.288 1.00 2.22 H new ATOM 0 HG SER A 4 -12.936 37.058 7.044 1.00 2.65 H new ATOM 61 N VAL A 5 -15.437 33.419 5.756 1.00 1.44 N ATOM 62 CA VAL A 5 -16.219 32.133 5.634 1.00 1.18 C ATOM 63 C VAL A 5 -17.725 32.347 5.865 1.00 1.04 C ATOM 64 O VAL A 5 -18.244 32.170 6.953 1.00 1.10 O ATOM 65 CB VAL A 5 -15.605 31.171 6.665 1.00 1.24 C ATOM 66 CG1 VAL A 5 -15.572 31.806 8.061 1.00 1.44 C ATOM 67 CG2 VAL A 5 -16.426 29.879 6.718 1.00 1.08 C ATOM 0 H VAL A 5 -14.624 33.472 5.143 1.00 1.44 H new ATOM 0 HA VAL A 5 -16.150 31.724 4.626 1.00 1.18 H new ATOM 0 HB VAL A 5 -14.582 30.952 6.358 1.00 1.24 H new ATOM 0 HG11 VAL A 5 -15.133 31.104 8.770 1.00 1.44 H new ATOM 0 HG12 VAL A 5 -14.972 32.716 8.033 1.00 1.44 H new ATOM 0 HG13 VAL A 5 -16.587 32.050 8.374 1.00 1.44 H new ATOM 0 HG21 VAL A 5 -15.988 29.200 7.449 1.00 1.08 H new ATOM 0 HG22 VAL A 5 -17.451 30.111 7.006 1.00 1.08 H new ATOM 0 HG23 VAL A 5 -16.423 29.406 5.736 1.00 1.08 H new ATOM 77 N CYS A 6 -18.422 32.723 4.829 1.00 0.99 N ATOM 78 CA CYS A 6 -19.898 32.960 4.945 1.00 1.04 C ATOM 79 C CYS A 6 -20.639 31.653 5.257 1.00 0.97 C ATOM 80 O CYS A 6 -21.334 31.551 6.251 1.00 1.10 O ATOM 81 CB CYS A 6 -20.331 33.497 3.579 1.00 1.12 C ATOM 82 SG CYS A 6 -19.697 35.179 3.356 1.00 1.32 S ATOM 0 H CYS A 6 -18.034 32.879 3.898 1.00 0.99 H new ATOM 0 HA CYS A 6 -20.128 33.654 5.753 1.00 1.04 H new ATOM 0 HB2 CYS A 6 -19.956 32.849 2.787 1.00 1.12 H new ATOM 0 HB3 CYS A 6 -21.418 33.495 3.505 1.00 1.12 H new ATOM 0 HG CYS A 6 -20.065 35.631 2.194 1.00 1.32 H new ATOM 88 N VAL A 7 -20.500 30.657 4.418 1.00 0.86 N ATOM 89 CA VAL A 7 -21.202 29.358 4.670 1.00 0.86 C ATOM 90 C VAL A 7 -20.326 28.449 5.538 1.00 0.85 C ATOM 91 O VAL A 7 -19.117 28.577 5.564 1.00 0.83 O ATOM 92 CB VAL A 7 -21.431 28.722 3.290 1.00 0.83 C ATOM 93 CG1 VAL A 7 -22.486 27.619 3.405 1.00 0.97 C ATOM 94 CG2 VAL A 7 -21.926 29.777 2.293 1.00 0.81 C ATOM 0 H VAL A 7 -19.932 30.686 3.571 1.00 0.86 H new ATOM 0 HA VAL A 7 -22.144 29.506 5.198 1.00 0.86 H new ATOM 0 HB VAL A 7 -20.488 28.305 2.937 1.00 0.83 H new ATOM 0 HG11 VAL A 7 -22.649 27.168 2.426 1.00 0.97 H new ATOM 0 HG12 VAL A 7 -22.141 26.857 4.103 1.00 0.97 H new ATOM 0 HG13 VAL A 7 -23.421 28.046 3.767 1.00 0.97 H new ATOM 0 HG21 VAL A 7 -22.084 29.312 1.320 1.00 0.81 H new ATOM 0 HG22 VAL A 7 -22.865 30.202 2.649 1.00 0.81 H new ATOM 0 HG23 VAL A 7 -21.182 30.568 2.201 1.00 0.81 H new ATOM 104 N SER A 8 -20.927 27.526 6.241 1.00 0.91 N ATOM 105 CA SER A 8 -20.130 26.601 7.108 1.00 0.93 C ATOM 106 C SER A 8 -20.213 25.159 6.584 1.00 0.94 C ATOM 107 O SER A 8 -20.083 24.214 7.339 1.00 0.96 O ATOM 108 CB SER A 8 -20.768 26.709 8.494 1.00 0.86 C ATOM 109 OG SER A 8 -19.815 26.338 9.482 1.00 1.00 O ATOM 0 H SER A 8 -21.935 27.370 6.254 1.00 0.91 H new ATOM 0 HA SER A 8 -19.072 26.865 7.123 1.00 0.93 H new ATOM 0 HB2 SER A 8 -21.113 27.728 8.670 1.00 0.86 H new ATOM 0 HB3 SER A 8 -21.643 26.062 8.555 1.00 0.86 H new ATOM 0 HG SER A 8 -19.475 25.440 9.287 1.00 1.00 H new ATOM 115 N SER A 9 -20.433 24.987 5.296 1.00 0.96 N ATOM 116 CA SER A 9 -20.532 23.606 4.707 1.00 1.00 C ATOM 117 C SER A 9 -21.616 22.779 5.417 1.00 0.89 C ATOM 118 O SER A 9 -21.572 21.561 5.431 1.00 0.93 O ATOM 119 CB SER A 9 -19.155 22.982 4.927 1.00 1.16 C ATOM 120 OG SER A 9 -18.985 21.891 4.030 1.00 1.30 O ATOM 0 H SER A 9 -20.549 25.747 4.625 1.00 0.96 H new ATOM 0 HA SER A 9 -20.809 23.636 3.653 1.00 1.00 H new ATOM 0 HB2 SER A 9 -18.375 23.726 4.764 1.00 1.16 H new ATOM 0 HB3 SER A 9 -19.059 22.639 5.957 1.00 1.16 H new ATOM 0 HG SER A 9 -19.752 21.285 4.102 1.00 1.30 H new ATOM 126 N TYR A 10 -22.582 23.434 6.004 1.00 0.77 N ATOM 127 CA TYR A 10 -23.678 22.706 6.723 1.00 0.69 C ATOM 128 C TYR A 10 -24.791 22.283 5.756 1.00 0.62 C ATOM 129 O TYR A 10 -24.662 22.404 4.552 1.00 0.62 O ATOM 130 CB TYR A 10 -24.218 23.690 7.781 1.00 0.60 C ATOM 131 CG TYR A 10 -24.498 25.065 7.193 1.00 0.53 C ATOM 132 CD1 TYR A 10 -25.026 25.211 5.900 1.00 0.49 C ATOM 133 CD2 TYR A 10 -24.230 26.200 7.964 1.00 0.56 C ATOM 134 CE1 TYR A 10 -25.281 26.487 5.388 1.00 0.51 C ATOM 135 CE2 TYR A 10 -24.487 27.475 7.451 1.00 0.60 C ATOM 136 CZ TYR A 10 -25.012 27.619 6.162 1.00 0.58 C ATOM 137 OH TYR A 10 -25.261 28.877 5.654 1.00 0.68 O ATOM 0 H TYR A 10 -22.663 24.451 6.018 1.00 0.77 H new ATOM 0 HA TYR A 10 -23.305 21.790 7.181 1.00 0.69 H new ATOM 0 HB2 TYR A 10 -25.134 23.288 8.215 1.00 0.60 H new ATOM 0 HB3 TYR A 10 -23.495 23.783 8.591 1.00 0.60 H new ATOM 0 HD1 TYR A 10 -25.235 24.337 5.301 1.00 0.49 H new ATOM 0 HD2 TYR A 10 -23.823 26.092 8.959 1.00 0.56 H new ATOM 0 HE1 TYR A 10 -25.686 26.598 4.393 1.00 0.51 H new ATOM 0 HE2 TYR A 10 -24.280 28.349 8.050 1.00 0.60 H new ATOM 0 HH TYR A 10 -25.811 29.383 6.288 1.00 0.68 H new ATOM 147 N ARG A 11 -25.892 21.800 6.280 1.00 0.59 N ATOM 148 CA ARG A 11 -27.027 21.383 5.400 1.00 0.59 C ATOM 149 C ARG A 11 -27.605 22.611 4.689 1.00 0.47 C ATOM 150 O ARG A 11 -27.788 22.615 3.486 1.00 0.51 O ATOM 151 CB ARG A 11 -28.066 20.771 6.345 1.00 0.66 C ATOM 152 CG ARG A 11 -27.955 19.244 6.315 1.00 0.85 C ATOM 153 CD ARG A 11 -29.078 18.662 5.447 1.00 0.98 C ATOM 154 NE ARG A 11 -30.347 18.974 6.173 1.00 1.03 N ATOM 155 CZ ARG A 11 -30.569 18.477 7.358 1.00 1.10 C ATOM 156 NH1 ARG A 11 -30.856 17.215 7.491 1.00 1.27 N ATOM 157 NH2 ARG A 11 -30.510 19.249 8.405 1.00 1.09 N ATOM 0 H ARG A 11 -26.053 21.677 7.280 1.00 0.59 H new ATOM 0 HA ARG A 11 -26.719 20.676 4.630 1.00 0.59 H new ATOM 0 HB2 ARG A 11 -27.909 21.137 7.360 1.00 0.66 H new ATOM 0 HB3 ARG A 11 -29.068 21.078 6.047 1.00 0.66 H new ATOM 0 HG2 ARG A 11 -26.984 18.948 5.918 1.00 0.85 H new ATOM 0 HG3 ARG A 11 -28.020 18.845 7.327 1.00 0.85 H new ATOM 0 HD2 ARG A 11 -29.076 19.107 4.452 1.00 0.98 H new ATOM 0 HD3 ARG A 11 -28.955 17.587 5.316 1.00 0.98 H new ATOM 0 HE ARG A 11 -31.044 19.579 5.739 1.00 1.03 H new ATOM 0 HH11 ARG A 11 -30.907 16.614 6.668 1.00 1.27 H new ATOM 0 HH12 ARG A 11 -31.030 16.826 8.418 1.00 1.27 H new ATOM 0 HH21 ARG A 11 -30.291 20.239 8.297 1.00 1.09 H new ATOM 0 HH22 ARG A 11 -30.683 18.863 9.333 1.00 1.09 H new ATOM 171 N GLY A 12 -27.884 23.653 5.429 1.00 0.40 N ATOM 172 CA GLY A 12 -28.442 24.893 4.811 1.00 0.36 C ATOM 173 C GLY A 12 -28.831 25.898 5.897 1.00 0.34 C ATOM 174 O GLY A 12 -29.907 26.463 5.867 1.00 0.43 O ATOM 0 H GLY A 12 -27.749 23.698 6.439 1.00 0.40 H new ATOM 0 HA2 GLY A 12 -27.705 25.337 4.142 1.00 0.36 H new ATOM 0 HA3 GLY A 12 -29.314 24.645 4.206 1.00 0.36 H new ATOM 178 N ARG A 13 -27.959 26.139 6.840 1.00 0.33 N ATOM 179 CA ARG A 13 -28.260 27.122 7.915 1.00 0.35 C ATOM 180 C ARG A 13 -28.064 28.543 7.376 1.00 0.48 C ATOM 181 O ARG A 13 -27.283 29.319 7.898 1.00 0.57 O ATOM 182 CB ARG A 13 -27.260 26.818 9.037 1.00 0.38 C ATOM 183 CG ARG A 13 -27.822 25.726 9.948 1.00 0.45 C ATOM 184 CD ARG A 13 -28.377 26.357 11.226 1.00 0.44 C ATOM 185 NE ARG A 13 -27.243 26.325 12.196 1.00 0.46 N ATOM 186 CZ ARG A 13 -27.317 25.575 13.257 1.00 0.49 C ATOM 187 NH1 ARG A 13 -27.142 24.290 13.153 1.00 0.59 N ATOM 188 NH2 ARG A 13 -27.558 26.109 14.418 1.00 0.49 N ATOM 0 H ARG A 13 -27.045 25.692 6.910 1.00 0.33 H new ATOM 0 HA ARG A 13 -29.287 27.051 8.273 1.00 0.35 H new ATOM 0 HB2 ARG A 13 -26.309 26.497 8.612 1.00 0.38 H new ATOM 0 HB3 ARG A 13 -27.062 27.721 9.615 1.00 0.38 H new ATOM 0 HG2 ARG A 13 -28.609 25.177 9.431 1.00 0.45 H new ATOM 0 HG3 ARG A 13 -27.041 25.007 10.195 1.00 0.45 H new ATOM 0 HD2 ARG A 13 -28.715 27.378 11.048 1.00 0.44 H new ATOM 0 HD3 ARG A 13 -29.234 25.798 11.602 1.00 0.44 H new ATOM 0 HE ARG A 13 -26.411 26.890 12.027 1.00 0.46 H new ATOM 0 HH11 ARG A 13 -26.948 23.874 12.242 1.00 0.59 H new ATOM 0 HH12 ARG A 13 -27.199 23.699 13.982 1.00 0.59 H new ATOM 0 HH21 ARG A 13 -27.689 27.117 14.498 1.00 0.49 H new ATOM 0 HH22 ARG A 13 -27.616 25.520 15.248 1.00 0.49 H new ATOM 202 N LYS A 14 -28.784 28.891 6.338 1.00 0.53 N ATOM 203 CA LYS A 14 -28.669 30.267 5.762 1.00 0.71 C ATOM 204 C LYS A 14 -29.018 31.273 6.851 1.00 0.79 C ATOM 205 O LYS A 14 -28.391 32.302 7.006 1.00 0.94 O ATOM 206 CB LYS A 14 -29.705 30.321 4.637 1.00 0.77 C ATOM 207 CG LYS A 14 -29.457 29.189 3.636 1.00 0.68 C ATOM 208 CD LYS A 14 -30.787 28.797 2.989 1.00 0.70 C ATOM 209 CE LYS A 14 -30.947 27.273 2.996 1.00 0.62 C ATOM 210 NZ LYS A 14 -31.734 26.965 4.228 1.00 0.63 N ATOM 0 H LYS A 14 -29.448 28.280 5.863 1.00 0.53 H new ATOM 0 HA LYS A 14 -27.670 30.495 5.391 1.00 0.71 H new ATOM 0 HB2 LYS A 14 -30.709 30.235 5.053 1.00 0.77 H new ATOM 0 HB3 LYS A 14 -29.651 31.284 4.129 1.00 0.77 H new ATOM 0 HG2 LYS A 14 -28.747 29.509 2.873 1.00 0.68 H new ATOM 0 HG3 LYS A 14 -29.016 28.330 4.141 1.00 0.68 H new ATOM 0 HD2 LYS A 14 -31.613 29.260 3.529 1.00 0.70 H new ATOM 0 HD3 LYS A 14 -30.826 29.170 1.966 1.00 0.70 H new ATOM 0 HE2 LYS A 14 -31.465 26.928 2.102 1.00 0.62 H new ATOM 0 HE3 LYS A 14 -29.977 26.776 3.014 1.00 0.62 H new ATOM 0 HZ1 LYS A 14 -32.470 26.265 4.004 1.00 0.63 H new ATOM 0 HZ2 LYS A 14 -31.101 26.580 4.957 1.00 0.63 H new ATOM 0 HZ3 LYS A 14 -32.180 27.835 4.582 1.00 0.63 H new HETATM 224 N SEP A 15 -30.005 30.933 7.627 1.00 0.72 N HETATM 225 CA SEP A 15 -30.428 31.803 8.767 1.00 0.78 C HETATM 226 CB SEP A 15 -31.945 31.631 8.850 1.00 0.80 C HETATM 227 OG SEP A 15 -32.585 32.714 8.166 1.00 0.99 O HETATM 228 C SEP A 15 -29.758 31.312 10.064 1.00 0.70 C HETATM 229 O SEP A 15 -30.206 31.604 11.151 1.00 0.72 O HETATM 230 P SEP A 15 -33.172 32.514 6.679 1.00 1.13 P HETATM 231 O1P SEP A 15 -33.945 33.724 6.320 1.00 1.33 O HETATM 232 O2P SEP A 15 -32.069 32.056 5.805 1.00 1.21 O HETATM 233 O3P SEP A 15 -34.205 31.294 6.866 1.00 1.20 O HETATM 0 HB3 SEP A 15 -32.239 30.681 8.405 1.00 0.80 H new HETATM 0 HB2 SEP A 15 -32.263 31.606 9.892 1.00 0.80 H new HETATM 0 HA SEP A 15 -30.146 32.847 8.629 1.00 0.78 H new HETATM 0 H SEP A 15 -30.701 30.397 7.109 1.00 0.72 H new ATOM 239 N GLY A 16 -28.688 30.557 9.941 1.00 0.67 N ATOM 240 CA GLY A 16 -27.961 30.012 11.130 1.00 0.67 C ATOM 241 C GLY A 16 -27.800 31.081 12.219 1.00 0.71 C ATOM 242 O GLY A 16 -27.596 32.248 11.940 1.00 0.82 O ATOM 0 H GLY A 16 -28.282 30.292 9.044 1.00 0.67 H new ATOM 0 HA2 GLY A 16 -28.506 29.158 11.533 1.00 0.67 H new ATOM 0 HA3 GLY A 16 -26.980 29.649 10.825 1.00 0.67 H new ATOM 246 N ASN A 17 -27.884 30.675 13.460 1.00 0.65 N ATOM 247 CA ASN A 17 -27.734 31.643 14.592 1.00 0.70 C ATOM 248 C ASN A 17 -26.258 32.016 14.794 1.00 0.78 C ATOM 249 O ASN A 17 -25.370 31.459 14.174 1.00 0.81 O ATOM 250 CB ASN A 17 -28.263 30.898 15.826 1.00 0.63 C ATOM 251 CG ASN A 17 -27.401 29.659 16.095 1.00 0.57 C ATOM 252 OD1 ASN A 17 -27.624 28.614 15.519 1.00 0.51 O ATOM 253 ND2 ASN A 17 -26.415 29.734 16.943 1.00 0.71 N ATOM 0 H ASN A 17 -28.051 29.709 13.741 1.00 0.65 H new ATOM 0 HA ASN A 17 -28.273 32.572 14.405 1.00 0.70 H new ATOM 0 HB2 ASN A 17 -28.249 31.557 16.694 1.00 0.63 H new ATOM 0 HB3 ASN A 17 -29.300 30.603 15.667 1.00 0.63 H new ATOM 0 HD21 ASN A 17 -25.833 28.916 17.122 1.00 0.71 H new ATOM 0 HD22 ASN A 17 -26.225 30.611 17.428 1.00 0.71 H new ATOM 260 N LYS A 18 -25.998 32.943 15.676 1.00 0.89 N ATOM 261 CA LYS A 18 -24.591 33.359 15.955 1.00 1.02 C ATOM 262 C LYS A 18 -24.207 32.927 17.379 1.00 1.05 C ATOM 263 O LYS A 18 -25.023 32.358 18.085 1.00 0.96 O ATOM 264 CB LYS A 18 -24.615 34.887 15.829 1.00 1.15 C ATOM 265 CG LYS A 18 -24.542 35.280 14.351 1.00 1.22 C ATOM 266 CD LYS A 18 -23.094 35.187 13.864 1.00 1.39 C ATOM 267 CE LYS A 18 -22.340 36.461 14.251 1.00 1.60 C ATOM 268 NZ LYS A 18 -20.984 36.304 13.652 1.00 1.94 N ATOM 0 H LYS A 18 -26.706 33.435 16.221 1.00 0.89 H new ATOM 0 HA LYS A 18 -23.863 32.910 15.279 1.00 1.02 H new ATOM 0 HB2 LYS A 18 -25.525 35.285 16.277 1.00 1.15 H new ATOM 0 HB3 LYS A 18 -23.776 35.320 16.373 1.00 1.15 H new ATOM 0 HG2 LYS A 18 -25.178 34.623 13.758 1.00 1.22 H new ATOM 0 HG3 LYS A 18 -24.917 36.294 14.215 1.00 1.22 H new ATOM 0 HD2 LYS A 18 -22.607 34.316 14.303 1.00 1.39 H new ATOM 0 HD3 LYS A 18 -23.071 35.053 12.783 1.00 1.39 H new ATOM 0 HE2 LYS A 18 -22.841 37.349 13.866 1.00 1.60 H new ATOM 0 HE3 LYS A 18 -22.283 36.572 15.334 1.00 1.60 H new ATOM 0 HZ1 LYS A 18 -20.407 37.140 13.875 1.00 1.94 H new ATOM 0 HZ2 LYS A 18 -20.528 35.455 14.043 1.00 1.94 H new ATOM 0 HZ3 LYS A 18 -21.069 36.207 12.620 1.00 1.94 H new ATOM 282 N PRO A 19 -22.982 33.213 17.768 1.00 1.22 N ATOM 283 CA PRO A 19 -22.585 32.819 19.149 1.00 1.29 C ATOM 284 C PRO A 19 -23.499 33.475 20.218 1.00 1.27 C ATOM 285 O PRO A 19 -23.721 32.887 21.262 1.00 1.28 O ATOM 286 CB PRO A 19 -21.108 33.215 19.249 1.00 1.49 C ATOM 287 CG PRO A 19 -20.901 34.245 18.196 1.00 1.53 C ATOM 288 CD PRO A 19 -21.878 33.927 17.096 1.00 1.35 C ATOM 0 HA PRO A 19 -22.707 31.754 19.344 1.00 1.29 H new ATOM 0 HB2 PRO A 19 -20.874 33.611 20.237 1.00 1.49 H new ATOM 0 HB3 PRO A 19 -20.459 32.354 19.089 1.00 1.49 H new ATOM 0 HG2 PRO A 19 -21.073 35.246 18.592 1.00 1.53 H new ATOM 0 HG3 PRO A 19 -19.876 34.221 17.825 1.00 1.53 H new ATOM 0 HD2 PRO A 19 -22.233 34.834 16.607 1.00 1.35 H new ATOM 0 HD3 PRO A 19 -21.418 33.309 16.325 1.00 1.35 H new ATOM 296 N PRO A 20 -24.061 34.628 19.901 1.00 1.26 N ATOM 297 CA PRO A 20 -25.017 35.256 20.861 1.00 1.27 C ATOM 298 C PRO A 20 -26.385 35.400 20.178 1.00 1.16 C ATOM 299 O PRO A 20 -26.526 35.098 19.008 1.00 1.08 O ATOM 300 CB PRO A 20 -24.419 36.625 21.161 1.00 1.47 C ATOM 301 CG PRO A 20 -23.596 36.935 19.969 1.00 1.52 C ATOM 302 CD PRO A 20 -23.066 35.623 19.474 1.00 1.44 C ATOM 0 HA PRO A 20 -25.162 34.672 21.770 1.00 1.27 H new ATOM 0 HB2 PRO A 20 -25.196 37.374 21.313 1.00 1.47 H new ATOM 0 HB3 PRO A 20 -23.814 36.605 22.068 1.00 1.47 H new ATOM 0 HG2 PRO A 20 -24.193 37.428 19.202 1.00 1.52 H new ATOM 0 HG3 PRO A 20 -22.781 37.613 20.224 1.00 1.52 H new ATOM 0 HD2 PRO A 20 -22.951 35.627 18.390 1.00 1.44 H new ATOM 0 HD3 PRO A 20 -22.085 35.408 19.898 1.00 1.44 H new HETATM 310 N SEP A 21 -27.384 35.865 20.896 1.00 1.19 N HETATM 311 CA SEP A 21 -28.756 36.043 20.299 1.00 1.16 C HETATM 312 CB SEP A 21 -28.725 37.402 19.578 1.00 1.31 C HETATM 313 OG SEP A 21 -27.407 37.666 19.071 1.00 1.37 O HETATM 314 C SEP A 21 -29.083 34.904 19.318 1.00 1.01 C HETATM 315 O SEP A 21 -29.277 35.122 18.135 1.00 1.03 O HETATM 316 P SEP A 21 -27.178 38.027 17.518 1.00 1.41 P HETATM 317 O1P SEP A 21 -28.242 38.965 17.099 1.00 1.60 O HETATM 318 O2P SEP A 21 -25.756 38.392 17.334 1.00 1.57 O HETATM 319 O3P SEP A 21 -27.433 36.619 16.781 1.00 1.34 O HETATM 0 HB3 SEP A 21 -29.444 37.404 18.759 1.00 1.31 H new HETATM 0 HB2 SEP A 21 -29.023 38.193 20.266 1.00 1.31 H new HETATM 0 HA SEP A 21 -29.531 36.016 21.065 1.00 1.16 H new ATOM 325 N LYS A 22 -29.136 33.689 19.805 1.00 0.88 N ATOM 326 CA LYS A 22 -29.437 32.520 18.917 1.00 0.76 C ATOM 327 C LYS A 22 -30.918 32.523 18.501 1.00 0.77 C ATOM 328 O LYS A 22 -31.704 31.705 18.941 1.00 0.75 O ATOM 329 CB LYS A 22 -29.102 31.284 19.761 1.00 0.71 C ATOM 330 CG LYS A 22 -27.587 31.049 19.752 1.00 0.79 C ATOM 331 CD LYS A 22 -26.968 31.585 21.048 1.00 0.91 C ATOM 332 CE LYS A 22 -26.236 30.453 21.778 1.00 1.00 C ATOM 333 NZ LYS A 22 -24.825 30.522 21.294 1.00 1.12 N ATOM 0 H LYS A 22 -28.983 33.454 20.786 1.00 0.88 H new ATOM 0 HA LYS A 22 -28.861 32.545 17.992 1.00 0.76 H new ATOM 0 HB2 LYS A 22 -29.452 31.424 20.784 1.00 0.71 H new ATOM 0 HB3 LYS A 22 -29.618 30.410 19.364 1.00 0.71 H new ATOM 0 HG2 LYS A 22 -27.376 29.984 19.651 1.00 0.79 H new ATOM 0 HG3 LYS A 22 -27.138 31.546 18.892 1.00 0.79 H new ATOM 0 HD2 LYS A 22 -26.274 32.394 20.823 1.00 0.91 H new ATOM 0 HD3 LYS A 22 -27.745 32.001 21.689 1.00 0.91 H new ATOM 0 HE2 LYS A 22 -26.288 30.583 22.859 1.00 1.00 H new ATOM 0 HE3 LYS A 22 -26.683 29.485 21.552 1.00 1.00 H new ATOM 0 HZ1 LYS A 22 -24.310 29.672 21.602 1.00 1.12 H new ATOM 0 HZ2 LYS A 22 -24.816 30.575 20.255 1.00 1.12 H new ATOM 0 HZ3 LYS A 22 -24.364 31.367 21.687 1.00 1.12 H new ATOM 347 N THR A 23 -31.295 33.450 17.657 1.00 0.89 N ATOM 348 CA THR A 23 -32.723 33.537 17.199 1.00 0.98 C ATOM 349 C THR A 23 -32.816 33.581 15.660 1.00 1.01 C ATOM 350 O THR A 23 -33.847 33.272 15.089 1.00 1.08 O ATOM 351 CB THR A 23 -33.244 34.845 17.809 1.00 1.16 C ATOM 352 OG1 THR A 23 -33.444 34.666 19.203 1.00 1.23 O ATOM 353 CG2 THR A 23 -34.571 35.237 17.157 1.00 1.29 C ATOM 0 H THR A 23 -30.674 34.156 17.261 1.00 0.89 H new ATOM 0 HA THR A 23 -33.304 32.669 17.510 1.00 0.98 H new ATOM 0 HB THR A 23 -32.513 35.635 17.636 1.00 1.16 H new ATOM 0 HG1 THR A 23 -33.775 35.501 19.596 1.00 1.23 H new ATOM 0 HG21 THR A 23 -34.932 36.167 17.597 1.00 1.29 H new ATOM 0 HG22 THR A 23 -34.423 35.376 16.086 1.00 1.29 H new ATOM 0 HG23 THR A 23 -35.305 34.448 17.323 1.00 1.29 H new ATOM 361 N CYS A 24 -31.758 33.968 14.985 1.00 0.99 N ATOM 362 CA CYS A 24 -31.791 34.041 13.488 1.00 1.03 C ATOM 363 C CYS A 24 -32.104 32.674 12.860 1.00 0.91 C ATOM 364 O CYS A 24 -32.596 32.611 11.753 1.00 0.97 O ATOM 365 CB CYS A 24 -30.384 34.486 13.083 1.00 1.04 C ATOM 366 SG CYS A 24 -30.154 36.232 13.502 1.00 1.28 S ATOM 0 H CYS A 24 -30.870 34.237 15.408 1.00 0.99 H new ATOM 0 HA CYS A 24 -32.569 34.724 13.145 1.00 1.03 H new ATOM 0 HB2 CYS A 24 -29.638 33.878 13.595 1.00 1.04 H new ATOM 0 HB3 CYS A 24 -30.238 34.336 12.013 1.00 1.04 H new ATOM 0 HG CYS A 24 -28.957 36.607 13.159 1.00 1.28 H new ATOM 372 N LEU A 25 -31.805 31.592 13.551 1.00 0.78 N ATOM 373 CA LEU A 25 -32.056 30.218 12.996 1.00 0.69 C ATOM 374 C LEU A 25 -33.424 30.115 12.310 1.00 0.79 C ATOM 375 O LEU A 25 -33.526 30.220 11.104 1.00 0.84 O ATOM 376 CB LEU A 25 -32.013 29.277 14.206 1.00 0.63 C ATOM 377 CG LEU A 25 -30.595 28.739 14.406 1.00 0.53 C ATOM 378 CD1 LEU A 25 -30.520 27.996 15.742 1.00 0.59 C ATOM 379 CD2 LEU A 25 -30.244 27.774 13.271 1.00 0.55 C ATOM 0 H LEU A 25 -31.394 31.604 14.484 1.00 0.78 H new ATOM 0 HA LEU A 25 -31.313 29.969 12.238 1.00 0.69 H new ATOM 0 HB2 LEU A 25 -32.338 29.808 15.101 1.00 0.63 H new ATOM 0 HB3 LEU A 25 -32.706 28.449 14.057 1.00 0.63 H new ATOM 0 HG LEU A 25 -29.890 29.570 14.405 1.00 0.53 H new ATOM 0 HD11 LEU A 25 -29.511 27.611 15.888 1.00 0.59 H new ATOM 0 HD12 LEU A 25 -30.768 28.680 16.553 1.00 0.59 H new ATOM 0 HD13 LEU A 25 -31.227 27.167 15.737 1.00 0.59 H new ATOM 0 HD21 LEU A 25 -29.233 27.393 13.417 1.00 0.55 H new ATOM 0 HD22 LEU A 25 -30.949 26.942 13.269 1.00 0.55 H new ATOM 0 HD23 LEU A 25 -30.300 28.299 12.317 1.00 0.55 H new ATOM 391 N LYS A 26 -34.460 29.887 13.089 1.00 0.87 N ATOM 392 CA LYS A 26 -35.858 29.735 12.554 1.00 1.02 C ATOM 393 C LYS A 26 -35.865 29.134 11.133 1.00 1.03 C ATOM 394 O LYS A 26 -36.560 29.602 10.249 1.00 1.16 O ATOM 395 CB LYS A 26 -36.469 31.146 12.581 1.00 1.17 C ATOM 396 CG LYS A 26 -35.611 32.120 11.769 1.00 1.18 C ATOM 397 CD LYS A 26 -36.290 33.493 11.734 1.00 1.37 C ATOM 398 CE LYS A 26 -35.243 34.590 11.965 1.00 1.39 C ATOM 399 NZ LYS A 26 -35.244 34.832 13.439 1.00 1.37 N ATOM 0 H LYS A 26 -34.392 29.797 14.103 1.00 0.87 H new ATOM 0 HA LYS A 26 -36.440 29.040 13.159 1.00 1.02 H new ATOM 0 HB2 LYS A 26 -37.480 31.118 12.175 1.00 1.17 H new ATOM 0 HB3 LYS A 26 -36.548 31.494 13.611 1.00 1.17 H new ATOM 0 HG2 LYS A 26 -34.619 32.204 12.213 1.00 1.18 H new ATOM 0 HG3 LYS A 26 -35.476 31.744 10.755 1.00 1.18 H new ATOM 0 HD2 LYS A 26 -36.782 33.642 10.773 1.00 1.37 H new ATOM 0 HD3 LYS A 26 -37.064 33.547 12.500 1.00 1.37 H new ATOM 0 HE2 LYS A 26 -34.259 34.274 11.619 1.00 1.39 H new ATOM 0 HE3 LYS A 26 -35.497 35.498 11.417 1.00 1.39 H new ATOM 0 HZ1 LYS A 26 -34.627 35.640 13.659 1.00 1.37 H new ATOM 0 HZ2 LYS A 26 -36.212 35.040 13.756 1.00 1.37 H new ATOM 0 HZ3 LYS A 26 -34.894 33.985 13.930 1.00 1.37 H new ATOM 413 N GLU A 27 -35.082 28.100 10.918 1.00 0.90 N ATOM 414 CA GLU A 27 -35.009 27.455 9.575 1.00 0.91 C ATOM 415 C GLU A 27 -34.385 26.053 9.709 1.00 0.83 C ATOM 416 O GLU A 27 -35.074 25.053 9.633 1.00 0.93 O ATOM 417 CB GLU A 27 -34.115 28.398 8.760 1.00 0.85 C ATOM 418 CG GLU A 27 -33.622 27.697 7.492 1.00 0.74 C ATOM 419 CD GLU A 27 -32.448 28.478 6.902 1.00 0.72 C ATOM 420 OE1 GLU A 27 -31.417 28.543 7.553 1.00 0.72 O ATOM 421 OE2 GLU A 27 -32.598 28.999 5.810 1.00 0.81 O ATOM 0 H GLU A 27 -34.486 27.675 11.628 1.00 0.90 H new ATOM 0 HA GLU A 27 -35.981 27.313 9.103 1.00 0.91 H new ATOM 0 HB2 GLU A 27 -34.670 29.297 8.494 1.00 0.85 H new ATOM 0 HB3 GLU A 27 -33.264 28.715 9.363 1.00 0.85 H new ATOM 0 HG2 GLU A 27 -33.315 26.677 7.723 1.00 0.74 H new ATOM 0 HG3 GLU A 27 -34.430 27.629 6.764 1.00 0.74 H new ATOM 428 N GLU A 28 -33.090 25.976 9.927 1.00 0.70 N ATOM 429 CA GLU A 28 -32.423 24.644 10.086 1.00 0.68 C ATOM 430 C GLU A 28 -32.371 24.259 11.571 1.00 0.72 C ATOM 431 O GLU A 28 -32.466 23.097 11.920 1.00 0.84 O ATOM 432 CB GLU A 28 -31.006 24.830 9.530 1.00 0.55 C ATOM 433 CG GLU A 28 -30.902 24.186 8.141 1.00 0.63 C ATOM 434 CD GLU A 28 -29.852 23.071 8.160 1.00 0.62 C ATOM 435 OE1 GLU A 28 -28.674 23.387 8.082 1.00 0.54 O ATOM 436 OE2 GLU A 28 -30.242 21.919 8.244 1.00 0.89 O ATOM 0 H GLU A 28 -32.467 26.781 10.001 1.00 0.70 H new ATOM 0 HA GLU A 28 -32.959 23.850 9.565 1.00 0.68 H new ATOM 0 HB2 GLU A 28 -30.767 25.892 9.467 1.00 0.55 H new ATOM 0 HB3 GLU A 28 -30.279 24.379 10.205 1.00 0.55 H new ATOM 0 HG2 GLU A 28 -31.870 23.781 7.845 1.00 0.63 H new ATOM 0 HG3 GLU A 28 -30.632 24.939 7.401 1.00 0.63 H new ATOM 443 N MET A 29 -32.224 25.236 12.444 1.00 0.68 N ATOM 444 CA MET A 29 -32.168 24.965 13.919 1.00 0.73 C ATOM 445 C MET A 29 -30.981 24.052 14.272 1.00 0.67 C ATOM 446 O MET A 29 -30.069 23.874 13.484 1.00 0.66 O ATOM 447 CB MET A 29 -33.506 24.291 14.251 1.00 0.95 C ATOM 448 CG MET A 29 -34.307 25.181 15.206 1.00 1.19 C ATOM 449 SD MET A 29 -34.743 26.729 14.371 1.00 1.97 S ATOM 450 CE MET A 29 -35.992 26.044 13.254 1.00 2.89 C ATOM 0 H MET A 29 -32.140 26.221 12.191 1.00 0.68 H new ATOM 0 HA MET A 29 -32.020 25.879 14.495 1.00 0.73 H new ATOM 0 HB2 MET A 29 -34.074 24.118 13.337 1.00 0.95 H new ATOM 0 HB3 MET A 29 -33.331 23.317 14.707 1.00 0.95 H new ATOM 0 HG2 MET A 29 -35.210 24.664 15.530 1.00 1.19 H new ATOM 0 HG3 MET A 29 -33.721 25.391 16.101 1.00 1.19 H new ATOM 0 HE1 MET A 29 -36.790 26.773 13.109 1.00 2.89 H new ATOM 0 HE2 MET A 29 -35.533 25.813 12.293 1.00 2.89 H new ATOM 0 HE3 MET A 29 -36.407 25.133 13.686 1.00 2.89 H new ATOM 460 N ALA A 30 -30.989 23.488 15.462 1.00 0.71 N ATOM 461 CA ALA A 30 -29.873 22.588 15.906 1.00 0.77 C ATOM 462 C ALA A 30 -28.532 23.349 15.912 1.00 0.67 C ATOM 463 O ALA A 30 -28.507 24.462 16.416 1.00 0.61 O ATOM 464 CB ALA A 30 -29.862 21.433 14.893 1.00 0.93 C ATOM 465 OXT ALA A 30 -27.552 22.811 15.415 1.00 0.75 O ATOM 0 H ALA A 30 -31.730 23.616 16.151 1.00 0.71 H new ATOM 0 HA ALA A 30 -30.016 22.223 16.923 1.00 0.77 H new ATOM 0 HB1 ALA A 30 -29.070 20.730 15.151 1.00 0.93 H new ATOM 0 HB2 ALA A 30 -30.824 20.920 14.915 1.00 0.93 H new ATOM 0 HB3 ALA A 30 -29.685 21.828 13.893 1.00 0.93 H new TER 471 ALA A 30