USER MOD reduce.3.24.130724 H: found=0, std=0, add=234, 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 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 110:sc= 0.799 USER MOD Set 1.2: A 26 LYS NZ :NH3+ -130:sc= -1.07! (180deg=-2.67!) USER MOD Single : A 1 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 1 MET N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 3 SER OG : rot 49:sc= 1.25 USER MOD Single : A 4 SER OG : rot 180:sc= -0.0015 USER MOD Single : A 6 CYS SG : rot 30:sc= 0.217 USER MOD Single : A 8 SER OG : rot -46:sc= 0.459 USER MOD Single : A 9 SER OG : rot 39:sc= 0.579 USER MOD Single : A 10 TYR OH : rot 180:sc= 0 USER MOD Single : A 14 LYS NZ :NH3+ 173:sc= 1.23 (180deg=1.1) USER MOD Single : A 17 ASN : amide:sc= -1.29 K(o=-1.3,f=-8.9!) USER MOD Single : A 18 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 22 LYS NZ :NH3+ 169:sc= 1.23 (180deg=1.08) USER MOD Single : A 24 CYS SG : rot 180:sc= 0 USER MOD Single : A 29 MET CE :methyl 176:sc= -0.269 (180deg=-0.282) USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 1 -19.428 18.896 19.144 1.00 4.04 N ATOM 2 CA MET A 1 -20.278 19.986 18.576 1.00 3.79 C ATOM 3 C MET A 1 -19.861 20.292 17.131 1.00 3.25 C ATOM 4 O MET A 1 -18.745 20.021 16.730 1.00 3.16 O ATOM 5 CB MET A 1 -20.028 21.202 19.477 1.00 4.00 C ATOM 6 CG MET A 1 -21.365 21.840 19.867 1.00 4.45 C ATOM 7 SD MET A 1 -22.250 20.740 21.000 1.00 4.87 S ATOM 8 CE MET A 1 -23.682 21.809 21.283 1.00 5.52 C ATOM 0 H1 MET A 1 -19.722 18.700 20.122 1.00 4.04 H new ATOM 0 H2 MET A 1 -19.538 18.035 18.571 1.00 4.04 H new ATOM 0 H3 MET A 1 -18.431 19.193 19.135 1.00 4.04 H new ATOM 0 HA MET A 1 -21.332 19.710 18.549 1.00 3.79 H new ATOM 0 HB2 MET A 1 -19.485 20.898 20.372 1.00 4.00 H new ATOM 0 HB3 MET A 1 -19.405 21.930 18.957 1.00 4.00 H new ATOM 0 HG2 MET A 1 -21.194 22.807 20.341 1.00 4.45 H new ATOM 0 HG3 MET A 1 -21.966 22.023 18.977 1.00 4.45 H new ATOM 0 HE1 MET A 1 -24.373 21.318 21.968 1.00 5.52 H new ATOM 0 HE2 MET A 1 -23.351 22.753 21.716 1.00 5.52 H new ATOM 0 HE3 MET A 1 -24.185 22.001 20.336 1.00 5.52 H new ATOM 20 N ILE A 2 -20.749 20.857 16.350 1.00 3.03 N ATOM 21 CA ILE A 2 -20.407 21.185 14.930 1.00 2.63 C ATOM 22 C ILE A 2 -20.377 22.707 14.734 1.00 2.21 C ATOM 23 O ILE A 2 -21.309 23.404 15.093 1.00 2.15 O ATOM 24 CB ILE A 2 -21.524 20.545 14.091 1.00 2.87 C ATOM 25 CG1 ILE A 2 -21.426 19.014 14.172 1.00 3.26 C ATOM 26 CG2 ILE A 2 -21.399 20.988 12.627 1.00 2.69 C ATOM 27 CD1 ILE A 2 -20.063 18.545 13.649 1.00 3.20 C ATOM 0 H ILE A 2 -21.697 21.105 16.634 1.00 3.03 H new ATOM 0 HA ILE A 2 -19.425 20.811 14.641 1.00 2.63 H new ATOM 0 HB ILE A 2 -22.488 20.867 14.484 1.00 2.87 H new ATOM 0 HG12 ILE A 2 -21.561 18.687 15.203 1.00 3.26 H new ATOM 0 HG13 ILE A 2 -22.225 18.559 13.587 1.00 3.26 H new ATOM 0 HG21 ILE A 2 -22.194 20.530 12.039 1.00 2.69 H new ATOM 0 HG22 ILE A 2 -21.482 22.073 12.567 1.00 2.69 H new ATOM 0 HG23 ILE A 2 -20.431 20.676 12.234 1.00 2.69 H new ATOM 0 HD11 ILE A 2 -20.004 17.458 13.711 1.00 3.20 H new ATOM 0 HD12 ILE A 2 -19.945 18.856 12.611 1.00 3.20 H new ATOM 0 HD13 ILE A 2 -19.270 18.986 14.253 1.00 3.20 H new ATOM 39 N SER A 3 -19.312 23.226 14.173 1.00 2.02 N ATOM 40 CA SER A 3 -19.212 24.705 13.953 1.00 1.69 C ATOM 41 C SER A 3 -18.049 25.023 13.004 1.00 1.38 C ATOM 42 O SER A 3 -16.895 24.850 13.349 1.00 1.58 O ATOM 43 CB SER A 3 -18.949 25.300 15.340 1.00 1.96 C ATOM 44 OG SER A 3 -20.186 25.675 15.938 1.00 2.23 O ATOM 0 H SER A 3 -18.505 22.688 13.857 1.00 2.02 H new ATOM 0 HA SER A 3 -20.115 25.114 13.499 1.00 1.69 H new ATOM 0 HB2 SER A 3 -18.435 24.572 15.968 1.00 1.96 H new ATOM 0 HB3 SER A 3 -18.295 26.168 15.257 1.00 1.96 H new ATOM 0 HG SER A 3 -20.824 24.935 15.862 1.00 2.23 H new ATOM 50 N SER A 4 -18.343 25.483 11.812 1.00 1.27 N ATOM 51 CA SER A 4 -17.249 25.805 10.843 1.00 1.17 C ATOM 52 C SER A 4 -17.580 27.079 10.055 1.00 1.08 C ATOM 53 O SER A 4 -18.297 27.034 9.075 1.00 1.20 O ATOM 54 CB SER A 4 -17.176 24.601 9.901 1.00 1.37 C ATOM 55 OG SER A 4 -16.834 23.434 10.642 1.00 1.53 O ATOM 0 H SER A 4 -19.289 25.649 11.469 1.00 1.27 H new ATOM 0 HA SER A 4 -16.301 25.986 11.351 1.00 1.17 H new ATOM 0 HB2 SER A 4 -18.134 24.459 9.401 1.00 1.37 H new ATOM 0 HB3 SER A 4 -16.434 24.780 9.123 1.00 1.37 H new ATOM 0 HG SER A 4 -16.789 22.664 10.037 1.00 1.53 H new ATOM 61 N VAL A 5 -17.041 28.205 10.484 1.00 1.10 N ATOM 62 CA VAL A 5 -17.272 29.527 9.794 1.00 1.21 C ATOM 63 C VAL A 5 -18.632 29.590 9.072 1.00 1.04 C ATOM 64 O VAL A 5 -18.749 29.320 7.890 1.00 1.14 O ATOM 65 CB VAL A 5 -16.097 29.676 8.815 1.00 1.60 C ATOM 66 CG1 VAL A 5 -15.958 28.427 7.935 1.00 1.71 C ATOM 67 CG2 VAL A 5 -16.315 30.900 7.923 1.00 1.75 C ATOM 0 H VAL A 5 -16.436 28.264 11.303 1.00 1.10 H new ATOM 0 HA VAL A 5 -17.311 30.345 10.513 1.00 1.21 H new ATOM 0 HB VAL A 5 -15.183 29.800 9.396 1.00 1.60 H new ATOM 0 HG11 VAL A 5 -15.120 28.556 7.250 1.00 1.71 H new ATOM 0 HG12 VAL A 5 -15.781 27.556 8.565 1.00 1.71 H new ATOM 0 HG13 VAL A 5 -16.874 28.281 7.363 1.00 1.71 H new ATOM 0 HG21 VAL A 5 -15.478 31.000 7.231 1.00 1.75 H new ATOM 0 HG22 VAL A 5 -17.240 30.779 7.359 1.00 1.75 H new ATOM 0 HG23 VAL A 5 -16.382 31.794 8.542 1.00 1.75 H new ATOM 77 N CYS A 6 -19.656 29.959 9.789 1.00 0.98 N ATOM 78 CA CYS A 6 -21.019 30.053 9.173 1.00 0.90 C ATOM 79 C CYS A 6 -21.478 31.517 9.085 1.00 0.74 C ATOM 80 O CYS A 6 -21.497 32.101 8.015 1.00 0.82 O ATOM 81 CB CYS A 6 -21.936 29.253 10.103 1.00 1.04 C ATOM 82 SG CYS A 6 -21.615 27.483 9.897 1.00 1.40 S ATOM 0 H CYS A 6 -19.613 30.201 10.779 1.00 0.98 H new ATOM 0 HA CYS A 6 -21.032 29.664 8.155 1.00 0.90 H new ATOM 0 HB2 CYS A 6 -21.765 29.546 11.139 1.00 1.04 H new ATOM 0 HB3 CYS A 6 -22.980 29.472 9.878 1.00 1.04 H new ATOM 0 HG CYS A 6 -20.371 27.303 9.564 1.00 1.40 H new ATOM 88 N VAL A 7 -21.854 32.113 10.194 1.00 0.66 N ATOM 89 CA VAL A 7 -22.322 33.537 10.165 1.00 0.65 C ATOM 90 C VAL A 7 -21.186 34.463 9.715 1.00 0.62 C ATOM 91 O VAL A 7 -20.021 34.122 9.810 1.00 0.61 O ATOM 92 CB VAL A 7 -22.749 33.879 11.599 1.00 0.72 C ATOM 93 CG1 VAL A 7 -23.515 35.204 11.600 1.00 0.84 C ATOM 94 CG2 VAL A 7 -23.661 32.779 12.158 1.00 0.81 C ATOM 0 H VAL A 7 -21.857 31.676 11.115 1.00 0.66 H new ATOM 0 HA VAL A 7 -23.146 33.668 9.463 1.00 0.65 H new ATOM 0 HB VAL A 7 -21.857 33.960 12.221 1.00 0.72 H new ATOM 0 HG11 VAL A 7 -23.819 35.448 12.618 1.00 0.84 H new ATOM 0 HG12 VAL A 7 -22.873 35.996 11.213 1.00 0.84 H new ATOM 0 HG13 VAL A 7 -24.399 35.113 10.969 1.00 0.84 H new ATOM 0 HG21 VAL A 7 -23.957 33.034 13.176 1.00 0.81 H new ATOM 0 HG22 VAL A 7 -24.550 32.691 11.533 1.00 0.81 H new ATOM 0 HG23 VAL A 7 -23.125 31.830 12.163 1.00 0.81 H new ATOM 104 N SER A 8 -21.525 35.634 9.228 1.00 0.70 N ATOM 105 CA SER A 8 -20.484 36.609 8.758 1.00 0.78 C ATOM 106 C SER A 8 -19.490 35.923 7.806 1.00 0.78 C ATOM 107 O SER A 8 -18.301 36.189 7.836 1.00 0.90 O ATOM 108 CB SER A 8 -19.784 37.082 10.035 1.00 0.84 C ATOM 109 OG SER A 8 -18.883 38.137 9.719 1.00 0.97 O ATOM 0 H SER A 8 -22.487 35.960 9.135 1.00 0.70 H new ATOM 0 HA SER A 8 -20.917 37.439 8.201 1.00 0.78 H new ATOM 0 HB2 SER A 8 -20.521 37.424 10.761 1.00 0.84 H new ATOM 0 HB3 SER A 8 -19.244 36.254 10.495 1.00 0.84 H new ATOM 0 HG SER A 8 -18.354 37.891 8.931 1.00 0.97 H new ATOM 115 N SER A 9 -19.969 35.036 6.964 1.00 0.72 N ATOM 116 CA SER A 9 -19.056 34.324 6.013 1.00 0.80 C ATOM 117 C SER A 9 -19.842 33.701 4.853 1.00 0.79 C ATOM 118 O SER A 9 -19.426 33.766 3.712 1.00 0.87 O ATOM 119 CB SER A 9 -18.378 33.238 6.851 1.00 0.91 C ATOM 120 OG SER A 9 -17.137 33.730 7.349 1.00 1.02 O ATOM 0 H SER A 9 -20.953 34.775 6.895 1.00 0.72 H new ATOM 0 HA SER A 9 -18.335 35.005 5.561 1.00 0.80 H new ATOM 0 HB2 SER A 9 -19.024 32.945 7.679 1.00 0.91 H new ATOM 0 HB3 SER A 9 -18.212 32.347 6.246 1.00 0.91 H new ATOM 0 HG SER A 9 -17.238 34.669 7.609 1.00 1.02 H new ATOM 126 N TYR A 10 -20.966 33.091 5.138 1.00 0.72 N ATOM 127 CA TYR A 10 -21.783 32.453 4.050 1.00 0.73 C ATOM 128 C TYR A 10 -22.329 33.500 3.064 1.00 0.69 C ATOM 129 O TYR A 10 -21.997 34.670 3.131 1.00 0.67 O ATOM 130 CB TYR A 10 -22.938 31.721 4.761 1.00 0.69 C ATOM 131 CG TYR A 10 -23.656 32.617 5.759 1.00 0.58 C ATOM 132 CD1 TYR A 10 -23.851 33.986 5.506 1.00 0.53 C ATOM 133 CD2 TYR A 10 -24.138 32.059 6.945 1.00 0.58 C ATOM 134 CE1 TYR A 10 -24.521 34.782 6.438 1.00 0.49 C ATOM 135 CE2 TYR A 10 -24.809 32.856 7.876 1.00 0.51 C ATOM 136 CZ TYR A 10 -25.001 34.218 7.624 1.00 0.47 C ATOM 137 OH TYR A 10 -25.661 35.007 8.544 1.00 0.51 O ATOM 0 H TYR A 10 -21.356 33.005 6.076 1.00 0.72 H new ATOM 0 HA TYR A 10 -21.174 31.769 3.459 1.00 0.73 H new ATOM 0 HB2 TYR A 10 -23.651 31.362 4.018 1.00 0.69 H new ATOM 0 HB3 TYR A 10 -22.547 30.844 5.277 1.00 0.69 H new ATOM 0 HD1 TYR A 10 -23.482 34.423 4.590 1.00 0.53 H new ATOM 0 HD2 TYR A 10 -23.992 31.008 7.143 1.00 0.58 H new ATOM 0 HE1 TYR A 10 -24.668 35.834 6.242 1.00 0.49 H new ATOM 0 HE2 TYR A 10 -25.180 32.420 8.792 1.00 0.51 H new ATOM 0 HH TYR A 10 -25.930 34.460 9.311 1.00 0.51 H new ATOM 147 N ARG A 11 -23.176 33.087 2.154 1.00 0.71 N ATOM 148 CA ARG A 11 -23.758 34.053 1.170 1.00 0.70 C ATOM 149 C ARG A 11 -24.837 34.911 1.846 1.00 0.60 C ATOM 150 O ARG A 11 -25.000 36.075 1.530 1.00 0.62 O ATOM 151 CB ARG A 11 -24.368 33.191 0.059 1.00 0.79 C ATOM 152 CG ARG A 11 -23.255 32.505 -0.748 1.00 0.94 C ATOM 153 CD ARG A 11 -22.328 33.555 -1.376 1.00 1.20 C ATOM 154 NE ARG A 11 -23.197 34.360 -2.286 1.00 1.34 N ATOM 155 CZ ARG A 11 -23.020 35.646 -2.388 1.00 1.75 C ATOM 156 NH1 ARG A 11 -23.619 36.454 -1.561 1.00 2.09 N ATOM 157 NH2 ARG A 11 -22.243 36.121 -3.320 1.00 1.96 N ATOM 0 H ARG A 11 -23.490 32.122 2.050 1.00 0.71 H new ATOM 0 HA ARG A 11 -23.007 34.738 0.776 1.00 0.70 H new ATOM 0 HB2 ARG A 11 -25.029 32.441 0.492 1.00 0.79 H new ATOM 0 HB3 ARG A 11 -24.977 33.810 -0.600 1.00 0.79 H new ATOM 0 HG2 ARG A 11 -22.680 31.844 -0.099 1.00 0.94 H new ATOM 0 HG3 ARG A 11 -23.693 31.883 -1.529 1.00 0.94 H new ATOM 0 HD2 ARG A 11 -21.872 34.184 -0.611 1.00 1.20 H new ATOM 0 HD3 ARG A 11 -21.515 33.082 -1.927 1.00 1.20 H new ATOM 0 HE ARG A 11 -23.930 33.902 -2.828 1.00 1.34 H new ATOM 0 HH11 ARG A 11 -24.227 36.080 -0.833 1.00 2.09 H new ATOM 0 HH12 ARG A 11 -23.480 37.461 -1.641 1.00 2.09 H new ATOM 0 HH21 ARG A 11 -21.776 35.486 -3.967 1.00 1.96 H new ATOM 0 HH22 ARG A 11 -22.102 37.128 -3.403 1.00 1.96 H new ATOM 171 N GLY A 12 -25.569 34.343 2.776 1.00 0.55 N ATOM 172 CA GLY A 12 -26.633 35.120 3.485 1.00 0.49 C ATOM 173 C GLY A 12 -27.574 34.173 4.238 1.00 0.46 C ATOM 174 O GLY A 12 -28.781 34.287 4.151 1.00 0.53 O ATOM 0 H GLY A 12 -25.474 33.372 3.074 1.00 0.55 H new ATOM 0 HA2 GLY A 12 -26.176 35.821 4.184 1.00 0.49 H new ATOM 0 HA3 GLY A 12 -27.200 35.711 2.766 1.00 0.49 H new ATOM 178 N ARG A 13 -27.029 33.258 4.998 1.00 0.43 N ATOM 179 CA ARG A 13 -27.878 32.322 5.780 1.00 0.44 C ATOM 180 C ARG A 13 -28.102 32.917 7.167 1.00 0.35 C ATOM 181 O ARG A 13 -27.664 32.385 8.169 1.00 0.38 O ATOM 182 CB ARG A 13 -27.095 31.008 5.848 1.00 0.55 C ATOM 183 CG ARG A 13 -27.146 30.313 4.485 1.00 0.66 C ATOM 184 CD ARG A 13 -28.521 29.669 4.286 1.00 0.68 C ATOM 185 NE ARG A 13 -28.249 28.207 4.193 1.00 0.74 N ATOM 186 CZ ARG A 13 -28.511 27.563 3.094 1.00 0.83 C ATOM 187 NH1 ARG A 13 -27.695 27.642 2.085 1.00 1.00 N ATOM 188 NH2 ARG A 13 -29.590 26.841 3.009 1.00 0.84 N ATOM 0 H ARG A 13 -26.024 33.122 5.108 1.00 0.43 H new ATOM 0 HA ARG A 13 -28.858 32.153 5.333 1.00 0.44 H new ATOM 0 HB2 ARG A 13 -26.060 31.203 6.130 1.00 0.55 H new ATOM 0 HB3 ARG A 13 -27.518 30.359 6.615 1.00 0.55 H new ATOM 0 HG2 ARG A 13 -26.953 31.034 3.691 1.00 0.66 H new ATOM 0 HG3 ARG A 13 -26.366 29.554 4.423 1.00 0.66 H new ATOM 0 HD2 ARG A 13 -29.187 29.895 5.119 1.00 0.68 H new ATOM 0 HD3 ARG A 13 -29.004 30.039 3.382 1.00 0.68 H new ATOM 0 HE ARG A 13 -27.857 27.710 4.993 1.00 0.74 H new ATOM 0 HH11 ARG A 13 -26.850 28.209 2.156 1.00 1.00 H new ATOM 0 HH12 ARG A 13 -27.900 27.137 1.223 1.00 1.00 H new ATOM 0 HH21 ARG A 13 -30.228 26.781 3.803 1.00 0.84 H new ATOM 0 HH22 ARG A 13 -29.798 26.335 2.148 1.00 0.84 H new ATOM 202 N LYS A 14 -28.779 34.036 7.204 1.00 0.31 N ATOM 203 CA LYS A 14 -29.067 34.743 8.496 1.00 0.31 C ATOM 204 C LYS A 14 -29.490 33.747 9.573 1.00 0.28 C ATOM 205 O LYS A 14 -29.157 33.892 10.732 1.00 0.29 O ATOM 206 CB LYS A 14 -30.221 35.691 8.173 1.00 0.42 C ATOM 207 CG LYS A 14 -29.865 36.563 6.964 1.00 0.50 C ATOM 208 CD LYS A 14 -30.881 36.320 5.842 1.00 0.65 C ATOM 209 CE LYS A 14 -32.268 36.804 6.282 1.00 0.96 C ATOM 210 NZ LYS A 14 -33.195 35.689 5.931 1.00 1.13 N ATOM 0 H LYS A 14 -29.153 34.502 6.377 1.00 0.31 H new ATOM 0 HA LYS A 14 -28.191 35.267 8.878 1.00 0.31 H new ATOM 0 HB2 LYS A 14 -31.125 35.118 7.964 1.00 0.42 H new ATOM 0 HB3 LYS A 14 -30.436 36.322 9.035 1.00 0.42 H new ATOM 0 HG2 LYS A 14 -29.866 37.615 7.248 1.00 0.50 H new ATOM 0 HG3 LYS A 14 -28.859 36.328 6.616 1.00 0.50 H new ATOM 0 HD2 LYS A 14 -30.572 36.846 4.939 1.00 0.65 H new ATOM 0 HD3 LYS A 14 -30.917 35.259 5.596 1.00 0.65 H new ATOM 0 HE2 LYS A 14 -32.292 37.015 7.351 1.00 0.96 H new ATOM 0 HE3 LYS A 14 -32.546 37.725 5.769 1.00 0.96 H new ATOM 0 HZ1 LYS A 14 -34.143 35.894 6.307 1.00 1.13 H new ATOM 0 HZ2 LYS A 14 -33.247 35.593 4.897 1.00 1.13 H new ATOM 0 HZ3 LYS A 14 -32.843 34.802 6.344 1.00 1.13 H new HETATM 224 N SEP A 15 -30.216 32.738 9.178 1.00 0.32 N HETATM 225 CA SEP A 15 -30.686 31.689 10.145 1.00 0.37 C HETATM 226 CB SEP A 15 -31.223 30.555 9.269 1.00 0.49 C HETATM 227 OG SEP A 15 -30.164 30.040 8.448 1.00 0.48 O HETATM 228 C SEP A 15 -29.528 31.186 11.025 1.00 0.39 C HETATM 229 O SEP A 15 -29.727 30.813 12.163 1.00 0.45 O HETATM 230 P SEP A 15 -29.704 28.500 8.572 1.00 0.69 P HETATM 231 O1P SEP A 15 -28.690 28.404 9.645 1.00 0.81 O HETATM 232 O2P SEP A 15 -30.918 27.657 8.627 1.00 0.81 O HETATM 233 O3P SEP A 15 -28.969 28.237 7.165 1.00 0.73 O HETATM 0 HB3 SEP A 15 -31.632 29.761 9.894 1.00 0.49 H new HETATM 0 HB2 SEP A 15 -32.038 30.919 8.643 1.00 0.49 H new HETATM 0 HA SEP A 15 -31.442 32.080 10.827 1.00 0.37 H new HETATM 0 H SEP A 15 -30.303 32.582 8.174 1.00 0.32 H new ATOM 239 N GLY A 16 -28.329 31.174 10.497 1.00 0.40 N ATOM 240 CA GLY A 16 -27.140 30.698 11.275 1.00 0.48 C ATOM 241 C GLY A 16 -27.083 31.389 12.644 1.00 0.53 C ATOM 242 O GLY A 16 -26.649 32.519 12.761 1.00 0.61 O ATOM 0 H GLY A 16 -28.120 31.478 9.546 1.00 0.40 H new ATOM 0 HA2 GLY A 16 -27.194 29.618 11.408 1.00 0.48 H new ATOM 0 HA3 GLY A 16 -26.226 30.905 10.718 1.00 0.48 H new ATOM 246 N ASN A 17 -27.520 30.712 13.677 1.00 0.66 N ATOM 247 CA ASN A 17 -27.494 31.320 15.045 1.00 0.82 C ATOM 248 C ASN A 17 -26.048 31.405 15.560 1.00 1.14 C ATOM 249 O ASN A 17 -25.495 30.436 16.050 1.00 1.39 O ATOM 250 CB ASN A 17 -28.326 30.372 15.919 1.00 1.00 C ATOM 251 CG ASN A 17 -29.815 30.723 15.806 1.00 0.70 C ATOM 252 OD1 ASN A 17 -30.170 31.804 15.381 1.00 0.46 O ATOM 253 ND2 ASN A 17 -30.711 29.850 16.175 1.00 0.82 N ATOM 0 H ASN A 17 -27.894 29.764 13.633 1.00 0.66 H new ATOM 0 HA ASN A 17 -27.893 32.334 15.055 1.00 0.82 H new ATOM 0 HB2 ASN A 17 -28.163 29.340 15.608 1.00 1.00 H new ATOM 0 HB3 ASN A 17 -28.005 30.446 16.958 1.00 1.00 H new ATOM 0 HD21 ASN A 17 -31.703 30.077 16.106 1.00 0.82 H new ATOM 0 HD22 ASN A 17 -30.420 28.940 16.533 1.00 0.82 H new ATOM 260 N LYS A 18 -25.432 32.559 15.450 1.00 1.22 N ATOM 261 CA LYS A 18 -24.021 32.718 15.934 1.00 1.58 C ATOM 262 C LYS A 18 -23.969 32.581 17.474 1.00 1.84 C ATOM 263 O LYS A 18 -24.988 32.361 18.101 1.00 1.77 O ATOM 264 CB LYS A 18 -23.603 34.125 15.451 1.00 1.70 C ATOM 265 CG LYS A 18 -24.225 35.206 16.343 1.00 1.79 C ATOM 266 CD LYS A 18 -25.225 36.037 15.531 1.00 1.72 C ATOM 267 CE LYS A 18 -24.484 37.143 14.771 1.00 1.87 C ATOM 268 NZ LYS A 18 -25.052 38.423 15.289 1.00 1.91 N ATOM 0 H LYS A 18 -25.846 33.399 15.045 1.00 1.22 H new ATOM 0 HA LYS A 18 -23.343 31.955 15.550 1.00 1.58 H new ATOM 0 HB2 LYS A 18 -22.517 34.213 15.466 1.00 1.70 H new ATOM 0 HB3 LYS A 18 -23.920 34.271 14.418 1.00 1.70 H new ATOM 0 HG2 LYS A 18 -24.727 34.744 17.193 1.00 1.79 H new ATOM 0 HG3 LYS A 18 -23.444 35.851 16.746 1.00 1.79 H new ATOM 0 HD2 LYS A 18 -25.759 35.396 14.830 1.00 1.72 H new ATOM 0 HD3 LYS A 18 -25.971 36.475 16.194 1.00 1.72 H new ATOM 0 HE2 LYS A 18 -23.410 37.089 14.947 1.00 1.87 H new ATOM 0 HE3 LYS A 18 -24.636 37.052 13.696 1.00 1.87 H new ATOM 0 HZ1 LYS A 18 -24.591 39.225 14.813 1.00 1.91 H new ATOM 0 HZ2 LYS A 18 -26.075 38.450 15.102 1.00 1.91 H new ATOM 0 HZ3 LYS A 18 -24.886 38.487 16.314 1.00 1.91 H new ATOM 282 N PRO A 19 -22.785 32.696 18.041 1.00 2.15 N ATOM 283 CA PRO A 19 -22.699 32.546 19.528 1.00 2.43 C ATOM 284 C PRO A 19 -23.655 33.499 20.301 1.00 2.36 C ATOM 285 O PRO A 19 -24.046 33.177 21.410 1.00 2.48 O ATOM 286 CB PRO A 19 -21.218 32.776 19.847 1.00 2.79 C ATOM 287 CG PRO A 19 -20.683 33.551 18.698 1.00 2.73 C ATOM 288 CD PRO A 19 -21.482 33.133 17.496 1.00 2.36 C ATOM 0 HA PRO A 19 -23.035 31.562 19.856 1.00 2.43 H new ATOM 0 HB2 PRO A 19 -21.098 33.325 20.781 1.00 2.79 H new ATOM 0 HB3 PRO A 19 -20.689 31.830 19.963 1.00 2.79 H new ATOM 0 HG2 PRO A 19 -20.778 34.622 18.874 1.00 2.73 H new ATOM 0 HG3 PRO A 19 -19.623 33.345 18.550 1.00 2.73 H new ATOM 0 HD2 PRO A 19 -21.603 33.959 16.795 1.00 2.36 H new ATOM 0 HD3 PRO A 19 -20.989 32.326 16.955 1.00 2.36 H new ATOM 296 N PRO A 20 -24.042 34.605 19.693 1.00 2.20 N ATOM 297 CA PRO A 20 -25.009 35.506 20.399 1.00 2.14 C ATOM 298 C PRO A 20 -26.288 35.677 19.565 1.00 1.77 C ATOM 299 O PRO A 20 -26.317 35.377 18.389 1.00 1.59 O ATOM 300 CB PRO A 20 -24.270 36.835 20.517 1.00 2.43 C ATOM 301 CG PRO A 20 -23.295 36.809 19.403 1.00 2.51 C ATOM 302 CD PRO A 20 -22.867 35.378 19.269 1.00 2.47 C ATOM 0 HA PRO A 20 -25.317 35.112 21.368 1.00 2.14 H new ATOM 0 HB2 PRO A 20 -24.953 37.680 20.429 1.00 2.43 H new ATOM 0 HB3 PRO A 20 -23.770 36.929 21.481 1.00 2.43 H new ATOM 0 HG2 PRO A 20 -23.747 37.170 18.479 1.00 2.51 H new ATOM 0 HG3 PRO A 20 -22.442 37.454 19.614 1.00 2.51 H new ATOM 0 HD2 PRO A 20 -22.585 35.142 18.243 1.00 2.47 H new ATOM 0 HD3 PRO A 20 -22.002 35.162 19.895 1.00 2.47 H new HETATM 310 N SEP A 21 -27.342 36.171 20.170 1.00 1.69 N HETATM 311 CA SEP A 21 -28.631 36.381 19.424 1.00 1.39 C HETATM 312 CB SEP A 21 -28.353 37.565 18.491 1.00 1.54 C HETATM 313 OG SEP A 21 -29.565 37.950 17.829 1.00 1.44 O HETATM 314 C SEP A 21 -29.019 35.125 18.619 1.00 1.08 C HETATM 315 O SEP A 21 -29.269 35.190 17.429 1.00 0.93 O HETATM 316 P SEP A 21 -29.518 38.881 16.516 1.00 1.53 P HETATM 317 O1P SEP A 21 -29.453 40.293 16.953 1.00 1.82 O HETATM 318 O2P SEP A 21 -28.484 38.343 15.602 1.00 1.60 O HETATM 319 O3P SEP A 21 -30.963 38.626 15.854 1.00 1.47 O HETATM 0 HB3 SEP A 21 -27.955 38.405 19.061 1.00 1.54 H new HETATM 0 HB2 SEP A 21 -27.596 37.292 17.756 1.00 1.54 H new HETATM 0 HA SEP A 21 -29.466 36.574 20.098 1.00 1.39 H new ATOM 325 N LYS A 22 -29.074 33.983 19.264 1.00 1.09 N ATOM 326 CA LYS A 22 -29.448 32.722 18.544 1.00 0.94 C ATOM 327 C LYS A 22 -30.968 32.666 18.329 1.00 0.64 C ATOM 328 O LYS A 22 -31.673 31.914 18.977 1.00 0.79 O ATOM 329 CB LYS A 22 -28.987 31.584 19.464 1.00 1.28 C ATOM 330 CG LYS A 22 -27.478 31.370 19.306 1.00 1.62 C ATOM 331 CD LYS A 22 -26.795 31.491 20.671 1.00 1.89 C ATOM 332 CE LYS A 22 -25.665 30.461 20.772 1.00 2.21 C ATOM 333 NZ LYS A 22 -24.946 30.797 22.035 1.00 2.47 N ATOM 0 H LYS A 22 -28.876 33.869 20.258 1.00 1.09 H new ATOM 0 HA LYS A 22 -28.987 32.656 17.558 1.00 0.94 H new ATOM 0 HB2 LYS A 22 -29.223 31.823 20.501 1.00 1.28 H new ATOM 0 HB3 LYS A 22 -29.522 30.666 19.219 1.00 1.28 H new ATOM 0 HG2 LYS A 22 -27.283 30.387 18.877 1.00 1.62 H new ATOM 0 HG3 LYS A 22 -27.067 32.107 18.616 1.00 1.62 H new ATOM 0 HD2 LYS A 22 -26.397 32.497 20.802 1.00 1.89 H new ATOM 0 HD3 LYS A 22 -27.521 31.329 21.468 1.00 1.89 H new ATOM 0 HE2 LYS A 22 -26.059 29.445 20.801 1.00 2.21 H new ATOM 0 HE3 LYS A 22 -24.999 30.521 19.911 1.00 2.21 H new ATOM 0 HZ1 LYS A 22 -24.282 30.032 22.270 1.00 2.47 H new ATOM 0 HZ2 LYS A 22 -24.420 31.686 21.909 1.00 2.47 H new ATOM 0 HZ3 LYS A 22 -25.634 30.908 22.807 1.00 2.47 H new ATOM 347 N THR A 23 -31.475 33.469 17.430 1.00 0.44 N ATOM 348 CA THR A 23 -32.954 33.482 17.175 1.00 0.49 C ATOM 349 C THR A 23 -33.286 33.466 15.669 1.00 0.54 C ATOM 350 O THR A 23 -34.442 33.475 15.293 1.00 0.72 O ATOM 351 CB THR A 23 -33.436 34.786 17.817 1.00 0.72 C ATOM 352 OG1 THR A 23 -34.848 34.744 17.974 1.00 1.02 O ATOM 353 CG2 THR A 23 -33.050 35.977 16.935 1.00 0.74 C ATOM 0 H THR A 23 -30.932 34.118 16.860 1.00 0.44 H new ATOM 0 HA THR A 23 -33.438 32.597 17.587 1.00 0.49 H new ATOM 0 HB THR A 23 -32.965 34.900 18.793 1.00 0.72 H new ATOM 0 HG1 THR A 23 -35.069 34.670 18.926 1.00 1.02 H new ATOM 0 HG21 THR A 23 -33.396 36.901 17.399 1.00 0.74 H new ATOM 0 HG22 THR A 23 -31.966 36.011 16.824 1.00 0.74 H new ATOM 0 HG23 THR A 23 -33.512 35.868 15.954 1.00 0.74 H new ATOM 361 N CYS A 24 -32.297 33.447 14.806 1.00 0.47 N ATOM 362 CA CYS A 24 -32.582 33.443 13.334 1.00 0.59 C ATOM 363 C CYS A 24 -33.068 32.061 12.874 1.00 0.58 C ATOM 364 O CYS A 24 -34.177 31.920 12.392 1.00 0.88 O ATOM 365 CB CYS A 24 -31.250 33.798 12.669 1.00 0.57 C ATOM 366 SG CYS A 24 -30.758 35.472 13.151 1.00 0.95 S ATOM 0 H CYS A 24 -31.308 33.434 15.056 1.00 0.47 H new ATOM 0 HA CYS A 24 -33.370 34.148 13.071 1.00 0.59 H new ATOM 0 HB2 CYS A 24 -30.482 33.083 12.965 1.00 0.57 H new ATOM 0 HB3 CYS A 24 -31.345 33.734 11.585 1.00 0.57 H new ATOM 0 HG CYS A 24 -29.626 35.771 12.587 1.00 0.95 H new ATOM 372 N LEU A 25 -32.247 31.043 13.019 1.00 0.48 N ATOM 373 CA LEU A 25 -32.653 29.661 12.592 1.00 0.74 C ATOM 374 C LEU A 25 -34.036 29.308 13.134 1.00 1.00 C ATOM 375 O LEU A 25 -34.823 28.650 12.481 1.00 1.28 O ATOM 376 CB LEU A 25 -31.614 28.728 13.215 1.00 0.87 C ATOM 377 CG LEU A 25 -30.807 28.048 12.113 1.00 0.85 C ATOM 378 CD1 LEU A 25 -29.573 27.384 12.723 1.00 1.13 C ATOM 379 CD2 LEU A 25 -31.675 26.990 11.432 1.00 0.92 C ATOM 0 H LEU A 25 -31.310 31.111 13.416 1.00 0.48 H new ATOM 0 HA LEU A 25 -32.699 29.580 11.506 1.00 0.74 H new ATOM 0 HB2 LEU A 25 -30.950 29.293 13.870 1.00 0.87 H new ATOM 0 HB3 LEU A 25 -32.108 27.978 13.833 1.00 0.87 H new ATOM 0 HG LEU A 25 -30.492 28.789 11.378 1.00 0.85 H new ATOM 0 HD11 LEU A 25 -28.995 26.898 11.937 1.00 1.13 H new ATOM 0 HD12 LEU A 25 -28.957 28.139 13.211 1.00 1.13 H new ATOM 0 HD13 LEU A 25 -29.885 26.641 13.457 1.00 1.13 H new ATOM 0 HD21 LEU A 25 -31.102 26.502 10.644 1.00 0.92 H new ATOM 0 HD22 LEU A 25 -31.987 26.248 12.167 1.00 0.92 H new ATOM 0 HD23 LEU A 25 -32.555 27.465 10.999 1.00 0.92 H new ATOM 391 N LYS A 26 -34.311 29.741 14.332 1.00 0.97 N ATOM 392 CA LYS A 26 -35.626 29.455 14.984 1.00 1.22 C ATOM 393 C LYS A 26 -36.795 29.666 14.009 1.00 1.35 C ATOM 394 O LYS A 26 -37.626 28.795 13.827 1.00 1.48 O ATOM 395 CB LYS A 26 -35.713 30.465 16.129 1.00 1.21 C ATOM 396 CG LYS A 26 -35.736 29.734 17.471 1.00 1.27 C ATOM 397 CD LYS A 26 -36.714 30.442 18.415 1.00 1.38 C ATOM 398 CE LYS A 26 -36.139 31.804 18.832 1.00 1.38 C ATOM 399 NZ LYS A 26 -36.655 32.783 17.827 1.00 1.47 N ATOM 0 H LYS A 26 -33.669 30.293 14.901 1.00 0.97 H new ATOM 0 HA LYS A 26 -35.691 28.420 15.321 1.00 1.22 H new ATOM 0 HB2 LYS A 26 -34.862 31.145 16.091 1.00 1.21 H new ATOM 0 HB3 LYS A 26 -36.611 31.073 16.021 1.00 1.21 H new ATOM 0 HG2 LYS A 26 -36.037 28.696 17.328 1.00 1.27 H new ATOM 0 HG3 LYS A 26 -34.737 29.719 17.907 1.00 1.27 H new ATOM 0 HD2 LYS A 26 -37.676 30.579 17.921 1.00 1.38 H new ATOM 0 HD3 LYS A 26 -36.893 29.827 19.297 1.00 1.38 H new ATOM 0 HE2 LYS A 26 -36.457 32.072 19.839 1.00 1.38 H new ATOM 0 HE3 LYS A 26 -35.049 31.785 18.837 1.00 1.38 H new ATOM 0 HZ1 LYS A 26 -35.866 33.352 17.460 1.00 1.47 H new ATOM 0 HZ2 LYS A 26 -37.106 32.270 17.043 1.00 1.47 H new ATOM 0 HZ3 LYS A 26 -37.352 33.409 18.278 1.00 1.47 H new ATOM 413 N GLU A 27 -36.867 30.819 13.394 1.00 1.36 N ATOM 414 CA GLU A 27 -37.983 31.102 12.438 1.00 1.49 C ATOM 415 C GLU A 27 -37.548 30.835 10.989 1.00 1.36 C ATOM 416 O GLU A 27 -38.350 30.446 10.161 1.00 1.41 O ATOM 417 CB GLU A 27 -38.302 32.588 12.634 1.00 1.62 C ATOM 418 CG GLU A 27 -39.205 32.766 13.865 1.00 1.78 C ATOM 419 CD GLU A 27 -38.355 32.832 15.140 1.00 1.69 C ATOM 420 OE1 GLU A 27 -37.374 33.558 15.146 1.00 1.84 O ATOM 421 OE2 GLU A 27 -38.703 32.154 16.095 1.00 1.63 O ATOM 0 H GLU A 27 -36.199 31.580 13.513 1.00 1.36 H new ATOM 0 HA GLU A 27 -38.847 30.463 12.624 1.00 1.49 H new ATOM 0 HB2 GLU A 27 -37.379 33.154 12.763 1.00 1.62 H new ATOM 0 HB3 GLU A 27 -38.797 32.984 11.747 1.00 1.62 H new ATOM 0 HG2 GLU A 27 -39.794 33.678 13.764 1.00 1.78 H new ATOM 0 HG3 GLU A 27 -39.910 31.937 13.931 1.00 1.78 H new ATOM 428 N GLU A 28 -36.291 31.046 10.673 1.00 1.23 N ATOM 429 CA GLU A 28 -35.817 30.811 9.272 1.00 1.10 C ATOM 430 C GLU A 28 -35.688 29.308 8.986 1.00 1.09 C ATOM 431 O GLU A 28 -36.370 28.779 8.128 1.00 1.16 O ATOM 432 CB GLU A 28 -34.448 31.496 9.188 1.00 0.93 C ATOM 433 CG GLU A 28 -34.636 33.001 8.964 1.00 0.78 C ATOM 434 CD GLU A 28 -33.283 33.648 8.669 1.00 0.69 C ATOM 435 OE1 GLU A 28 -32.842 33.569 7.532 1.00 0.58 O ATOM 436 OE2 GLU A 28 -32.711 34.218 9.582 1.00 0.93 O ATOM 0 H GLU A 28 -35.575 31.370 11.323 1.00 1.23 H new ATOM 0 HA GLU A 28 -36.516 31.208 8.537 1.00 1.10 H new ATOM 0 HB2 GLU A 28 -33.887 31.323 10.106 1.00 0.93 H new ATOM 0 HB3 GLU A 28 -33.865 31.067 8.373 1.00 0.93 H new ATOM 0 HG2 GLU A 28 -35.321 33.173 8.134 1.00 0.78 H new ATOM 0 HG3 GLU A 28 -35.084 33.457 9.847 1.00 0.78 H new ATOM 443 N MET A 29 -34.818 28.620 9.695 1.00 1.03 N ATOM 444 CA MET A 29 -34.635 27.147 9.468 1.00 1.09 C ATOM 445 C MET A 29 -34.311 26.858 7.991 1.00 1.04 C ATOM 446 O MET A 29 -34.737 25.861 7.438 1.00 1.20 O ATOM 447 CB MET A 29 -35.971 26.513 9.874 1.00 1.34 C ATOM 448 CG MET A 29 -35.714 25.169 10.561 1.00 1.56 C ATOM 449 SD MET A 29 -37.137 24.737 11.594 1.00 1.94 S ATOM 450 CE MET A 29 -36.713 25.774 13.015 1.00 2.94 C ATOM 0 H MET A 29 -34.225 29.018 10.423 1.00 1.03 H new ATOM 0 HA MET A 29 -33.803 26.743 10.046 1.00 1.09 H new ATOM 0 HB2 MET A 29 -36.512 27.179 10.546 1.00 1.34 H new ATOM 0 HB3 MET A 29 -36.599 26.369 8.995 1.00 1.34 H new ATOM 0 HG2 MET A 29 -35.544 24.393 9.814 1.00 1.56 H new ATOM 0 HG3 MET A 29 -34.812 25.227 11.171 1.00 1.56 H new ATOM 0 HE1 MET A 29 -37.508 25.715 13.759 1.00 2.94 H new ATOM 0 HE2 MET A 29 -35.778 25.425 13.454 1.00 2.94 H new ATOM 0 HE3 MET A 29 -36.597 26.808 12.689 1.00 2.94 H new ATOM 460 N ALA A 30 -33.559 27.722 7.352 1.00 0.84 N ATOM 461 CA ALA A 30 -33.207 27.503 5.917 1.00 0.81 C ATOM 462 C ALA A 30 -31.751 27.914 5.655 1.00 0.74 C ATOM 463 O ALA A 30 -30.978 27.056 5.266 1.00 0.86 O ATOM 464 CB ALA A 30 -34.175 28.391 5.131 1.00 0.79 C ATOM 465 OXT ALA A 30 -31.433 29.078 5.852 1.00 0.66 O ATOM 0 H ALA A 30 -33.174 28.571 7.765 1.00 0.84 H new ATOM 0 HA ALA A 30 -33.292 26.456 5.626 1.00 0.81 H new ATOM 0 HB1 ALA A 30 -33.980 28.286 4.064 1.00 0.79 H new ATOM 0 HB2 ALA A 30 -35.200 28.089 5.344 1.00 0.79 H new ATOM 0 HB3 ALA A 30 -34.035 29.431 5.425 1.00 0.79 H new TER 471 ALA A 30