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 Set 1.1: A 3 SER OG : rot -32:sc= 2.33 USER MOD Set 1.2: A 9 SER OG : rot 45:sc= 1.45 USER MOD Single : A 1 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 1 MET N :NH3+ 163:sc= 0.00139 (180deg=0) 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 -43:sc= 0.754 USER MOD Single : A 10 TYR OH : rot 62:sc= 0.71 USER MOD Single : A 14 LYS NZ :NH3+ 141:sc= 2.34 (180deg=1.96) USER MOD Single : A 17 ASN : amide:sc= -1.24! C(o=-1.2!,f=-11!) USER MOD Single : A 18 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 22 LYS NZ :NH3+ 153:sc= 2.62 (180deg=-3.01) USER MOD Single : A 23 THR OG1 : rot -43:sc= 0.414 USER MOD Single : A 24 CYS SG : rot 130:sc= -1.49 USER MOD Single : A 26 LYS NZ :NH3+ -174:sc= 1.14 (180deg=1.03) USER MOD Single : A 29 MET CE :methyl 179:sc= -0.0041 (180deg=-0.0045) USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 1 -27.333 33.052 -12.464 1.00 2.82 N ATOM 2 CA MET A 1 -26.249 33.314 -11.466 1.00 2.47 C ATOM 3 C MET A 1 -25.926 32.036 -10.680 1.00 2.05 C ATOM 4 O MET A 1 -26.708 31.104 -10.648 1.00 2.02 O ATOM 5 CB MET A 1 -26.813 34.391 -10.531 1.00 2.72 C ATOM 6 CG MET A 1 -26.023 35.691 -10.709 1.00 3.03 C ATOM 7 SD MET A 1 -26.399 36.409 -12.328 1.00 3.46 S ATOM 8 CE MET A 1 -25.016 37.574 -12.386 1.00 4.11 C ATOM 0 H1 MET A 1 -27.740 33.955 -12.780 1.00 2.82 H new ATOM 0 H2 MET A 1 -26.937 32.546 -13.282 1.00 2.82 H new ATOM 0 H3 MET A 1 -28.076 32.472 -12.025 1.00 2.82 H new ATOM 0 HA MET A 1 -25.323 33.635 -11.944 1.00 2.47 H new ATOM 0 HB2 MET A 1 -27.867 34.561 -10.750 1.00 2.72 H new ATOM 0 HB3 MET A 1 -26.753 34.056 -9.496 1.00 2.72 H new ATOM 0 HG2 MET A 1 -26.279 36.396 -9.918 1.00 3.03 H new ATOM 0 HG3 MET A 1 -24.954 35.494 -10.626 1.00 3.03 H new ATOM 0 HE1 MET A 1 -25.052 38.135 -13.320 1.00 4.11 H new ATOM 0 HE2 MET A 1 -25.086 38.264 -11.545 1.00 4.11 H new ATOM 0 HE3 MET A 1 -24.076 37.026 -12.329 1.00 4.11 H new ATOM 20 N ILE A 2 -24.779 31.988 -10.047 1.00 1.88 N ATOM 21 CA ILE A 2 -24.399 30.774 -9.258 1.00 1.64 C ATOM 22 C ILE A 2 -24.169 31.154 -7.788 1.00 1.29 C ATOM 23 O ILE A 2 -23.680 32.226 -7.485 1.00 1.32 O ATOM 24 CB ILE A 2 -23.094 30.273 -9.899 1.00 2.02 C ATOM 25 CG1 ILE A 2 -23.352 29.852 -11.356 1.00 2.39 C ATOM 26 CG2 ILE A 2 -22.553 29.073 -9.110 1.00 2.05 C ATOM 27 CD1 ILE A 2 -24.359 28.697 -11.404 1.00 2.45 C ATOM 0 H ILE A 2 -24.088 32.739 -10.043 1.00 1.88 H new ATOM 0 HA ILE A 2 -25.176 30.010 -9.272 1.00 1.64 H new ATOM 0 HB ILE A 2 -22.361 31.079 -9.881 1.00 2.02 H new ATOM 0 HG12 ILE A 2 -23.733 30.700 -11.925 1.00 2.39 H new ATOM 0 HG13 ILE A 2 -22.416 29.548 -11.825 1.00 2.39 H new ATOM 0 HG21 ILE A 2 -21.629 28.723 -9.569 1.00 2.05 H new ATOM 0 HG22 ILE A 2 -22.356 29.373 -8.081 1.00 2.05 H new ATOM 0 HG23 ILE A 2 -23.290 28.270 -9.119 1.00 2.05 H new ATOM 0 HD11 ILE A 2 -24.533 28.409 -12.441 1.00 2.45 H new ATOM 0 HD12 ILE A 2 -23.962 27.845 -10.852 1.00 2.45 H new ATOM 0 HD13 ILE A 2 -25.299 29.015 -10.953 1.00 2.45 H new ATOM 39 N SER A 3 -24.515 30.281 -6.874 1.00 1.19 N ATOM 40 CA SER A 3 -24.314 30.589 -5.421 1.00 0.96 C ATOM 41 C SER A 3 -22.862 30.294 -5.012 1.00 0.70 C ATOM 42 O SER A 3 -22.597 29.431 -4.196 1.00 1.03 O ATOM 43 CB SER A 3 -25.290 29.672 -4.676 1.00 1.15 C ATOM 44 OG SER A 3 -26.014 30.430 -3.712 1.00 1.23 O ATOM 0 H SER A 3 -24.928 29.369 -7.070 1.00 1.19 H new ATOM 0 HA SER A 3 -24.497 31.639 -5.192 1.00 0.96 H new ATOM 0 HB2 SER A 3 -25.979 29.208 -5.381 1.00 1.15 H new ATOM 0 HB3 SER A 3 -24.745 28.866 -4.185 1.00 1.15 H new ATOM 0 HG SER A 3 -25.444 31.148 -3.366 1.00 1.23 H new ATOM 50 N SER A 4 -21.920 31.009 -5.578 1.00 0.61 N ATOM 51 CA SER A 4 -20.481 30.777 -5.231 1.00 0.61 C ATOM 52 C SER A 4 -20.012 31.792 -4.181 1.00 0.83 C ATOM 53 O SER A 4 -19.013 32.466 -4.358 1.00 1.18 O ATOM 54 CB SER A 4 -19.721 30.980 -6.544 1.00 0.76 C ATOM 55 OG SER A 4 -19.914 29.847 -7.383 1.00 0.87 O ATOM 0 H SER A 4 -22.085 31.744 -6.266 1.00 0.61 H new ATOM 0 HA SER A 4 -20.316 29.786 -4.808 1.00 0.61 H new ATOM 0 HB2 SER A 4 -20.074 31.881 -7.045 1.00 0.76 H new ATOM 0 HB3 SER A 4 -18.659 31.121 -6.344 1.00 0.76 H new ATOM 0 HG SER A 4 -19.429 29.977 -8.225 1.00 0.87 H new ATOM 61 N VAL A 5 -20.726 31.908 -3.089 1.00 0.72 N ATOM 62 CA VAL A 5 -20.326 32.881 -2.029 1.00 1.01 C ATOM 63 C VAL A 5 -20.529 32.260 -0.643 1.00 0.93 C ATOM 64 O VAL A 5 -21.287 31.322 -0.475 1.00 0.78 O ATOM 65 CB VAL A 5 -21.254 34.092 -2.212 1.00 1.16 C ATOM 66 CG1 VAL A 5 -20.699 35.281 -1.423 1.00 1.62 C ATOM 67 CG2 VAL A 5 -21.336 34.477 -3.695 1.00 1.31 C ATOM 0 H VAL A 5 -21.569 31.370 -2.887 1.00 0.72 H new ATOM 0 HA VAL A 5 -19.276 33.162 -2.108 1.00 1.01 H new ATOM 0 HB VAL A 5 -22.249 33.831 -1.850 1.00 1.16 H new ATOM 0 HG11 VAL A 5 -21.356 36.141 -1.551 1.00 1.62 H new ATOM 0 HG12 VAL A 5 -20.643 35.022 -0.366 1.00 1.62 H new ATOM 0 HG13 VAL A 5 -19.702 35.527 -1.789 1.00 1.62 H new ATOM 0 HG21 VAL A 5 -21.996 35.336 -3.812 1.00 1.31 H new ATOM 0 HG22 VAL A 5 -20.341 34.732 -4.060 1.00 1.31 H new ATOM 0 HG23 VAL A 5 -21.729 33.637 -4.268 1.00 1.31 H new ATOM 77 N CYS A 6 -19.860 32.780 0.350 1.00 1.17 N ATOM 78 CA CYS A 6 -20.011 32.229 1.733 1.00 1.25 C ATOM 79 C CYS A 6 -21.351 32.673 2.330 1.00 1.09 C ATOM 80 O CYS A 6 -22.242 31.871 2.533 1.00 1.05 O ATOM 81 CB CYS A 6 -18.844 32.810 2.536 1.00 1.55 C ATOM 82 SG CYS A 6 -17.306 31.984 2.058 1.00 1.86 S ATOM 0 H CYS A 6 -19.213 33.564 0.266 1.00 1.17 H new ATOM 0 HA CYS A 6 -19.999 31.139 1.744 1.00 1.25 H new ATOM 0 HB2 CYS A 6 -18.764 33.882 2.356 1.00 1.55 H new ATOM 0 HB3 CYS A 6 -19.023 32.678 3.603 1.00 1.55 H new ATOM 0 HG CYS A 6 -16.317 32.481 2.740 1.00 1.86 H new ATOM 88 N VAL A 7 -21.502 33.947 2.605 1.00 1.08 N ATOM 89 CA VAL A 7 -22.791 34.440 3.183 1.00 0.98 C ATOM 90 C VAL A 7 -23.873 34.462 2.095 1.00 0.96 C ATOM 91 O VAL A 7 -23.579 34.384 0.917 1.00 1.02 O ATOM 92 CB VAL A 7 -22.508 35.859 3.696 1.00 1.04 C ATOM 93 CG1 VAL A 7 -23.704 36.360 4.510 1.00 1.00 C ATOM 94 CG2 VAL A 7 -21.264 35.854 4.593 1.00 1.14 C ATOM 0 H VAL A 7 -20.791 34.663 2.455 1.00 1.08 H new ATOM 0 HA VAL A 7 -23.151 33.797 3.986 1.00 0.98 H new ATOM 0 HB VAL A 7 -22.339 36.515 2.842 1.00 1.04 H new ATOM 0 HG11 VAL A 7 -23.501 37.367 4.873 1.00 1.00 H new ATOM 0 HG12 VAL A 7 -24.593 36.374 3.879 1.00 1.00 H new ATOM 0 HG13 VAL A 7 -23.871 35.696 5.358 1.00 1.00 H new ATOM 0 HG21 VAL A 7 -21.071 36.865 4.952 1.00 1.14 H new ATOM 0 HG22 VAL A 7 -21.431 35.192 5.443 1.00 1.14 H new ATOM 0 HG23 VAL A 7 -20.405 35.501 4.022 1.00 1.14 H new ATOM 104 N SER A 8 -25.122 34.562 2.487 1.00 0.91 N ATOM 105 CA SER A 8 -26.243 34.580 1.489 1.00 0.92 C ATOM 106 C SER A 8 -26.126 33.388 0.520 1.00 0.92 C ATOM 107 O SER A 8 -26.524 33.469 -0.628 1.00 0.99 O ATOM 108 CB SER A 8 -26.091 35.910 0.744 1.00 1.07 C ATOM 109 OG SER A 8 -27.161 36.061 -0.183 1.00 1.15 O ATOM 0 H SER A 8 -25.416 34.632 3.461 1.00 0.91 H new ATOM 0 HA SER A 8 -27.219 34.493 1.966 1.00 0.92 H new ATOM 0 HB2 SER A 8 -26.091 36.738 1.453 1.00 1.07 H new ATOM 0 HB3 SER A 8 -25.135 35.938 0.220 1.00 1.07 H new ATOM 0 HG SER A 8 -27.316 35.211 -0.645 1.00 1.15 H new ATOM 115 N SER A 9 -25.585 32.283 0.979 1.00 0.88 N ATOM 116 CA SER A 9 -25.438 31.084 0.093 1.00 0.93 C ATOM 117 C SER A 9 -25.234 29.815 0.927 1.00 0.89 C ATOM 118 O SER A 9 -25.858 28.798 0.685 1.00 0.91 O ATOM 119 CB SER A 9 -24.211 31.368 -0.775 1.00 1.05 C ATOM 120 OG SER A 9 -24.638 31.796 -2.064 1.00 1.13 O ATOM 0 H SER A 9 -25.239 32.160 1.931 1.00 0.88 H new ATOM 0 HA SER A 9 -26.329 30.916 -0.512 1.00 0.93 H new ATOM 0 HB2 SER A 9 -23.592 32.136 -0.310 1.00 1.05 H new ATOM 0 HB3 SER A 9 -23.597 30.472 -0.861 1.00 1.05 H new ATOM 0 HG SER A 9 -25.362 32.450 -1.968 1.00 1.13 H new ATOM 126 N TYR A 10 -24.359 29.867 1.898 1.00 0.85 N ATOM 127 CA TYR A 10 -24.095 28.668 2.759 1.00 0.83 C ATOM 128 C TYR A 10 -25.378 28.178 3.465 1.00 0.77 C ATOM 129 O TYR A 10 -26.419 28.805 3.399 1.00 0.76 O ATOM 130 CB TYR A 10 -23.029 29.126 3.769 1.00 0.79 C ATOM 131 CG TYR A 10 -23.643 29.961 4.873 1.00 0.73 C ATOM 132 CD1 TYR A 10 -24.293 31.167 4.580 1.00 0.68 C ATOM 133 CD2 TYR A 10 -23.542 29.527 6.196 1.00 0.77 C ATOM 134 CE1 TYR A 10 -24.842 31.931 5.612 1.00 0.65 C ATOM 135 CE2 TYR A 10 -24.091 30.292 7.228 1.00 0.76 C ATOM 136 CZ TYR A 10 -24.740 31.493 6.936 1.00 0.67 C ATOM 137 OH TYR A 10 -25.282 32.247 7.955 1.00 0.69 O ATOM 0 H TYR A 10 -23.810 30.694 2.135 1.00 0.85 H new ATOM 0 HA TYR A 10 -23.753 27.817 2.170 1.00 0.83 H new ATOM 0 HB2 TYR A 10 -22.535 28.255 4.200 1.00 0.79 H new ATOM 0 HB3 TYR A 10 -22.262 29.706 3.255 1.00 0.79 H new ATOM 0 HD1 TYR A 10 -24.369 31.505 3.557 1.00 0.68 H new ATOM 0 HD2 TYR A 10 -23.039 28.599 6.422 1.00 0.77 H new ATOM 0 HE1 TYR A 10 -25.345 32.860 5.388 1.00 0.65 H new ATOM 0 HE2 TYR A 10 -24.013 29.955 8.251 1.00 0.76 H new ATOM 0 HH TYR A 10 -26.251 32.317 7.830 1.00 0.69 H new ATOM 147 N ARG A 11 -25.296 27.041 4.119 1.00 0.77 N ATOM 148 CA ARG A 11 -26.486 26.445 4.825 1.00 0.74 C ATOM 149 C ARG A 11 -27.312 27.496 5.578 1.00 0.63 C ATOM 150 O ARG A 11 -28.530 27.503 5.509 1.00 0.62 O ATOM 151 CB ARG A 11 -25.890 25.440 5.814 1.00 0.78 C ATOM 152 CG ARG A 11 -26.301 24.022 5.415 1.00 0.89 C ATOM 153 CD ARG A 11 -27.782 23.801 5.744 1.00 0.96 C ATOM 154 NE ARG A 11 -27.833 23.661 7.230 1.00 0.93 N ATOM 155 CZ ARG A 11 -27.822 22.480 7.775 1.00 0.94 C ATOM 156 NH1 ARG A 11 -28.904 21.754 7.772 1.00 1.15 N ATOM 157 NH2 ARG A 11 -26.731 22.027 8.320 1.00 0.86 N ATOM 0 H ARG A 11 -24.441 26.490 4.196 1.00 0.77 H new ATOM 0 HA ARG A 11 -27.172 25.991 4.110 1.00 0.74 H new ATOM 0 HB2 ARG A 11 -24.803 25.525 5.824 1.00 0.78 H new ATOM 0 HB3 ARG A 11 -26.236 25.659 6.824 1.00 0.78 H new ATOM 0 HG2 ARG A 11 -26.129 23.869 4.350 1.00 0.89 H new ATOM 0 HG3 ARG A 11 -25.688 23.293 5.945 1.00 0.89 H new ATOM 0 HD2 ARG A 11 -28.390 24.640 5.406 1.00 0.96 H new ATOM 0 HD3 ARG A 11 -28.167 22.909 5.250 1.00 0.96 H new ATOM 0 HE ARG A 11 -27.877 24.493 7.819 1.00 0.93 H new ATOM 0 HH11 ARG A 11 -29.757 22.112 7.343 1.00 1.15 H new ATOM 0 HH12 ARG A 11 -28.898 20.828 8.199 1.00 1.15 H new ATOM 0 HH21 ARG A 11 -25.886 22.598 8.320 1.00 0.86 H new ATOM 0 HH22 ARG A 11 -26.721 21.101 8.748 1.00 0.86 H new ATOM 171 N GLY A 12 -26.669 28.370 6.304 1.00 0.59 N ATOM 172 CA GLY A 12 -27.417 29.408 7.076 1.00 0.51 C ATOM 173 C GLY A 12 -27.773 30.599 6.183 1.00 0.51 C ATOM 174 O GLY A 12 -27.572 31.739 6.554 1.00 0.50 O ATOM 0 H GLY A 12 -25.654 28.411 6.397 1.00 0.59 H new ATOM 0 HA2 GLY A 12 -28.327 28.974 7.490 1.00 0.51 H new ATOM 0 HA3 GLY A 12 -26.813 29.747 7.918 1.00 0.51 H new ATOM 178 N ARG A 13 -28.331 30.345 5.024 1.00 0.57 N ATOM 179 CA ARG A 13 -28.732 31.469 4.119 1.00 0.61 C ATOM 180 C ARG A 13 -29.743 32.379 4.837 1.00 0.58 C ATOM 181 O ARG A 13 -29.922 33.528 4.482 1.00 0.66 O ATOM 182 CB ARG A 13 -29.387 30.798 2.907 1.00 0.68 C ATOM 183 CG ARG A 13 -28.339 30.560 1.816 1.00 0.74 C ATOM 184 CD ARG A 13 -28.814 31.184 0.499 1.00 0.84 C ATOM 185 NE ARG A 13 -28.918 30.043 -0.457 1.00 0.98 N ATOM 186 CZ ARG A 13 -28.187 30.022 -1.535 1.00 1.12 C ATOM 187 NH1 ARG A 13 -28.450 30.834 -2.516 1.00 1.34 N ATOM 188 NH2 ARG A 13 -27.191 29.192 -1.627 1.00 1.16 N ATOM 0 H ARG A 13 -28.526 29.410 4.666 1.00 0.57 H new ATOM 0 HA ARG A 13 -27.884 32.089 3.828 1.00 0.61 H new ATOM 0 HB2 ARG A 13 -29.838 29.851 3.204 1.00 0.68 H new ATOM 0 HB3 ARG A 13 -30.190 31.426 2.522 1.00 0.68 H new ATOM 0 HG2 ARG A 13 -27.385 30.996 2.113 1.00 0.74 H new ATOM 0 HG3 ARG A 13 -28.173 29.491 1.684 1.00 0.74 H new ATOM 0 HD2 ARG A 13 -29.775 31.683 0.623 1.00 0.84 H new ATOM 0 HD3 ARG A 13 -28.109 31.935 0.142 1.00 0.84 H new ATOM 0 HE ARG A 13 -29.564 29.277 -0.266 1.00 0.98 H new ATOM 0 HH11 ARG A 13 -29.229 31.488 -2.442 1.00 1.34 H new ATOM 0 HH12 ARG A 13 -27.877 30.817 -3.360 1.00 1.34 H new ATOM 0 HH21 ARG A 13 -26.983 28.558 -0.856 1.00 1.16 H new ATOM 0 HH22 ARG A 13 -26.618 29.175 -2.471 1.00 1.16 H new ATOM 202 N LYS A 14 -30.392 31.864 5.856 1.00 0.52 N ATOM 203 CA LYS A 14 -31.384 32.672 6.627 1.00 0.51 C ATOM 204 C LYS A 14 -30.636 33.679 7.505 1.00 0.46 C ATOM 205 O LYS A 14 -30.809 34.877 7.392 1.00 0.51 O ATOM 206 CB LYS A 14 -32.147 31.669 7.520 1.00 0.52 C ATOM 207 CG LYS A 14 -32.352 30.324 6.807 1.00 0.55 C ATOM 208 CD LYS A 14 -31.559 29.232 7.535 1.00 0.56 C ATOM 209 CE LYS A 14 -31.829 27.873 6.880 1.00 0.63 C ATOM 210 NZ LYS A 14 -30.566 27.096 7.054 1.00 0.60 N ATOM 0 H LYS A 14 -30.273 30.907 6.188 1.00 0.52 H new ATOM 0 HA LYS A 14 -32.062 33.220 5.973 1.00 0.51 H new ATOM 0 HB2 LYS A 14 -31.594 31.511 8.446 1.00 0.52 H new ATOM 0 HB3 LYS A 14 -33.115 32.088 7.795 1.00 0.52 H new ATOM 0 HG2 LYS A 14 -33.411 30.068 6.789 1.00 0.55 H new ATOM 0 HG3 LYS A 14 -32.024 30.396 5.770 1.00 0.55 H new ATOM 0 HD2 LYS A 14 -30.493 29.458 7.499 1.00 0.56 H new ATOM 0 HD3 LYS A 14 -31.844 29.202 8.587 1.00 0.56 H new ATOM 0 HE2 LYS A 14 -32.670 27.368 7.354 1.00 0.63 H new ATOM 0 HE3 LYS A 14 -32.079 27.987 5.825 1.00 0.63 H new ATOM 0 HZ1 LYS A 14 -30.795 26.105 7.271 1.00 0.60 H new ATOM 0 HZ2 LYS A 14 -30.009 27.138 6.177 1.00 0.60 H new ATOM 0 HZ3 LYS A 14 -30.013 27.503 7.835 1.00 0.60 H new HETATM 224 N SEP A 15 -29.800 33.178 8.372 1.00 0.40 N HETATM 225 CA SEP A 15 -29.003 34.060 9.279 1.00 0.39 C HETATM 226 CB SEP A 15 -30.007 34.650 10.275 1.00 0.39 C HETATM 227 OG SEP A 15 -29.300 35.259 11.365 1.00 0.38 O HETATM 228 C SEP A 15 -27.932 33.237 10.007 1.00 0.38 C HETATM 229 O SEP A 15 -26.757 33.536 9.932 1.00 0.47 O HETATM 230 P SEP A 15 -28.581 36.691 11.185 1.00 0.46 P HETATM 231 O1P SEP A 15 -27.525 36.553 10.158 1.00 0.91 O HETATM 232 O2P SEP A 15 -29.632 37.721 11.030 1.00 1.16 O HETATM 233 O3P SEP A 15 -27.871 36.908 12.612 1.00 1.16 O HETATM 0 HB3 SEP A 15 -30.637 35.388 9.778 1.00 0.39 H new HETATM 0 HB2 SEP A 15 -30.667 33.867 10.648 1.00 0.39 H new HETATM 0 HA SEP A 15 -28.483 34.846 8.730 1.00 0.39 H new ATOM 239 N GLY A 16 -28.331 32.202 10.713 1.00 0.36 N ATOM 240 CA GLY A 16 -27.337 31.364 11.446 1.00 0.39 C ATOM 241 C GLY A 16 -27.420 31.673 12.940 1.00 0.32 C ATOM 242 O GLY A 16 -27.298 32.811 13.353 1.00 0.44 O ATOM 0 H GLY A 16 -29.302 31.905 10.810 1.00 0.36 H new ATOM 0 HA2 GLY A 16 -27.535 30.307 11.270 1.00 0.39 H new ATOM 0 HA3 GLY A 16 -26.331 31.565 11.077 1.00 0.39 H new ATOM 246 N ASN A 17 -27.628 30.673 13.755 1.00 0.24 N ATOM 247 CA ASN A 17 -27.723 30.911 15.228 1.00 0.23 C ATOM 248 C ASN A 17 -26.318 30.935 15.853 1.00 0.27 C ATOM 249 O ASN A 17 -25.914 30.015 16.539 1.00 0.39 O ATOM 250 CB ASN A 17 -28.552 29.742 15.768 1.00 0.27 C ATOM 251 CG ASN A 17 -29.956 30.236 16.121 1.00 0.32 C ATOM 252 OD1 ASN A 17 -30.583 30.924 15.342 1.00 0.38 O ATOM 253 ND2 ASN A 17 -30.479 29.915 17.267 1.00 0.39 N ATOM 0 H ASN A 17 -27.736 29.701 13.466 1.00 0.24 H new ATOM 0 HA ASN A 17 -28.184 31.870 15.467 1.00 0.23 H new ATOM 0 HB2 ASN A 17 -28.610 28.948 15.023 1.00 0.27 H new ATOM 0 HB3 ASN A 17 -28.071 29.317 16.649 1.00 0.27 H new ATOM 0 HD21 ASN A 17 -31.414 30.241 17.510 1.00 0.39 H new ATOM 0 HD22 ASN A 17 -29.954 29.337 17.923 1.00 0.39 H new ATOM 260 N LYS A 18 -25.574 31.990 15.614 1.00 0.31 N ATOM 261 CA LYS A 18 -24.189 32.099 16.185 1.00 0.36 C ATOM 262 C LYS A 18 -24.249 32.187 17.720 1.00 0.36 C ATOM 263 O LYS A 18 -25.321 32.239 18.292 1.00 0.36 O ATOM 264 CB LYS A 18 -23.627 33.397 15.588 1.00 0.46 C ATOM 265 CG LYS A 18 -23.043 33.117 14.198 1.00 0.55 C ATOM 266 CD LYS A 18 -21.523 32.964 14.296 1.00 0.60 C ATOM 267 CE LYS A 18 -20.870 34.347 14.375 1.00 0.67 C ATOM 268 NZ LYS A 18 -19.403 34.080 14.419 1.00 1.06 N ATOM 0 H LYS A 18 -25.867 32.785 15.045 1.00 0.31 H new ATOM 0 HA LYS A 18 -23.569 31.234 15.947 1.00 0.36 H new ATOM 0 HB2 LYS A 18 -24.415 34.147 15.518 1.00 0.46 H new ATOM 0 HB3 LYS A 18 -22.856 33.805 16.241 1.00 0.46 H new ATOM 0 HG2 LYS A 18 -23.483 32.210 13.784 1.00 0.55 H new ATOM 0 HG3 LYS A 18 -23.293 33.931 13.518 1.00 0.55 H new ATOM 0 HD2 LYS A 18 -21.263 32.377 15.177 1.00 0.60 H new ATOM 0 HD3 LYS A 18 -21.146 32.422 13.429 1.00 0.60 H new ATOM 0 HE2 LYS A 18 -21.134 34.958 13.512 1.00 0.67 H new ATOM 0 HE3 LYS A 18 -21.199 34.889 15.262 1.00 0.67 H new ATOM 0 HZ1 LYS A 18 -18.888 34.982 14.474 1.00 1.06 H new ATOM 0 HZ2 LYS A 18 -19.180 33.502 15.255 1.00 1.06 H new ATOM 0 HZ3 LYS A 18 -19.117 33.570 13.559 1.00 1.06 H new ATOM 282 N PRO A 19 -23.091 32.201 18.346 1.00 0.43 N ATOM 283 CA PRO A 19 -23.098 32.287 19.838 1.00 0.49 C ATOM 284 C PRO A 19 -23.876 33.521 20.364 1.00 0.55 C ATOM 285 O PRO A 19 -24.330 33.508 21.493 1.00 0.63 O ATOM 286 CB PRO A 19 -21.613 32.287 20.220 1.00 0.56 C ATOM 287 CG PRO A 19 -20.894 32.743 19.003 1.00 0.58 C ATOM 288 CD PRO A 19 -21.708 32.259 17.835 1.00 0.51 C ATOM 0 HA PRO A 19 -23.629 31.455 20.300 1.00 0.49 H new ATOM 0 HB2 PRO A 19 -21.424 32.954 21.061 1.00 0.56 H new ATOM 0 HB3 PRO A 19 -21.285 31.292 20.521 1.00 0.56 H new ATOM 0 HG2 PRO A 19 -20.799 33.829 18.990 1.00 0.58 H new ATOM 0 HG3 PRO A 19 -19.884 32.335 18.971 1.00 0.58 H new ATOM 0 HD2 PRO A 19 -21.627 32.938 16.986 1.00 0.51 H new ATOM 0 HD3 PRO A 19 -21.370 31.281 17.494 1.00 0.51 H new ATOM 296 N PRO A 20 -24.061 34.525 19.524 1.00 0.56 N ATOM 297 CA PRO A 20 -24.864 35.699 19.980 1.00 0.65 C ATOM 298 C PRO A 20 -26.071 35.902 19.053 1.00 0.58 C ATOM 299 O PRO A 20 -26.056 35.504 17.901 1.00 0.51 O ATOM 300 CB PRO A 20 -23.910 36.882 19.876 1.00 0.77 C ATOM 301 CG PRO A 20 -22.932 36.470 18.844 1.00 0.74 C ATOM 302 CD PRO A 20 -22.766 34.989 19.002 1.00 0.64 C ATOM 0 HA PRO A 20 -25.254 35.572 20.990 1.00 0.65 H new ATOM 0 HB2 PRO A 20 -24.435 37.793 19.587 1.00 0.77 H new ATOM 0 HB3 PRO A 20 -23.422 37.085 20.829 1.00 0.77 H new ATOM 0 HG2 PRO A 20 -23.291 36.718 17.845 1.00 0.74 H new ATOM 0 HG3 PRO A 20 -21.981 36.986 18.979 1.00 0.74 H new ATOM 0 HD2 PRO A 20 -22.528 34.513 18.051 1.00 0.64 H new ATOM 0 HD3 PRO A 20 -21.954 34.752 19.689 1.00 0.64 H new HETATM 310 N SEP A 21 -27.107 36.531 19.549 1.00 0.65 N HETATM 311 CA SEP A 21 -28.334 36.789 18.719 1.00 0.62 C HETATM 312 CB SEP A 21 -27.908 37.859 17.712 1.00 0.67 C HETATM 313 OG SEP A 21 -29.062 38.592 17.289 1.00 0.73 O HETATM 314 C SEP A 21 -28.805 35.516 17.990 1.00 0.50 C HETATM 315 O SEP A 21 -29.231 35.566 16.850 1.00 0.50 O HETATM 316 P SEP A 21 -29.094 39.303 15.844 1.00 0.93 P HETATM 317 O1P SEP A 21 -28.078 40.378 15.836 1.00 1.63 O HETATM 318 O2P SEP A 21 -29.063 38.249 14.807 1.00 1.73 O HETATM 319 O3P SEP A 21 -30.550 39.987 15.823 1.00 1.13 O HETATM 0 HB3 SEP A 21 -27.180 38.532 18.165 1.00 0.67 H new HETATM 0 HB2 SEP A 21 -27.422 37.395 16.854 1.00 0.67 H new HETATM 0 HA SEP A 21 -29.174 37.107 19.336 1.00 0.62 H new ATOM 325 N LYS A 22 -28.742 34.377 18.637 1.00 0.47 N ATOM 326 CA LYS A 22 -29.193 33.112 17.976 1.00 0.39 C ATOM 327 C LYS A 22 -30.711 32.944 18.129 1.00 0.45 C ATOM 328 O LYS A 22 -31.194 32.216 18.975 1.00 0.52 O ATOM 329 CB LYS A 22 -28.421 31.980 18.672 1.00 0.41 C ATOM 330 CG LYS A 22 -28.690 31.978 20.183 1.00 0.52 C ATOM 331 CD LYS A 22 -27.362 32.091 20.942 1.00 0.55 C ATOM 332 CE LYS A 22 -26.748 30.697 21.136 1.00 0.63 C ATOM 333 NZ LYS A 22 -26.115 30.353 19.827 1.00 0.64 N ATOM 0 H LYS A 22 -28.399 34.269 19.591 1.00 0.47 H new ATOM 0 HA LYS A 22 -28.993 33.113 16.904 1.00 0.39 H new ATOM 0 HB2 LYS A 22 -28.713 31.020 18.246 1.00 0.41 H new ATOM 0 HB3 LYS A 22 -27.353 32.098 18.489 1.00 0.41 H new ATOM 0 HG2 LYS A 22 -29.343 32.809 20.447 1.00 0.52 H new ATOM 0 HG3 LYS A 22 -29.207 31.062 20.469 1.00 0.52 H new ATOM 0 HD2 LYS A 22 -26.671 32.728 20.390 1.00 0.55 H new ATOM 0 HD3 LYS A 22 -27.526 32.563 21.911 1.00 0.55 H new ATOM 0 HE2 LYS A 22 -26.011 30.701 21.939 1.00 0.63 H new ATOM 0 HE3 LYS A 22 -27.510 29.967 21.407 1.00 0.63 H new ATOM 0 HZ1 LYS A 22 -25.327 29.692 19.985 1.00 0.64 H new ATOM 0 HZ2 LYS A 22 -26.821 29.908 19.206 1.00 0.64 H new ATOM 0 HZ3 LYS A 22 -25.755 31.219 19.377 1.00 0.64 H new ATOM 347 N THR A 23 -31.465 33.628 17.307 1.00 0.45 N ATOM 348 CA THR A 23 -32.959 33.533 17.385 1.00 0.53 C ATOM 349 C THR A 23 -33.567 33.213 16.009 1.00 0.49 C ATOM 350 O THR A 23 -34.739 33.446 15.773 1.00 0.56 O ATOM 351 CB THR A 23 -33.409 34.914 17.868 1.00 0.60 C ATOM 352 OG1 THR A 23 -34.793 34.875 18.198 1.00 0.79 O ATOM 353 CG2 THR A 23 -33.174 35.957 16.772 1.00 0.66 C ATOM 0 H THR A 23 -31.111 34.251 16.581 1.00 0.45 H new ATOM 0 HA THR A 23 -33.283 32.734 18.051 1.00 0.53 H new ATOM 0 HB THR A 23 -32.830 35.188 18.750 1.00 0.60 H new ATOM 0 HG1 THR A 23 -35.278 34.369 17.513 1.00 0.79 H new ATOM 0 HG21 THR A 23 -33.498 36.936 17.126 1.00 0.66 H new ATOM 0 HG22 THR A 23 -32.113 35.993 16.525 1.00 0.66 H new ATOM 0 HG23 THR A 23 -33.744 35.686 15.883 1.00 0.66 H new ATOM 361 N CYS A 24 -32.785 32.681 15.104 1.00 0.41 N ATOM 362 CA CYS A 24 -33.321 32.348 13.746 1.00 0.42 C ATOM 363 C CYS A 24 -33.591 30.843 13.627 1.00 0.45 C ATOM 364 O CYS A 24 -34.648 30.427 13.194 1.00 0.55 O ATOM 365 CB CYS A 24 -32.223 32.772 12.770 1.00 0.39 C ATOM 366 SG CYS A 24 -32.102 34.579 12.747 1.00 0.51 S ATOM 0 H CYS A 24 -31.799 32.462 15.245 1.00 0.41 H new ATOM 0 HA CYS A 24 -34.266 32.854 13.546 1.00 0.42 H new ATOM 0 HB2 CYS A 24 -31.269 32.337 13.067 1.00 0.39 H new ATOM 0 HB3 CYS A 24 -32.446 32.399 11.770 1.00 0.39 H new ATOM 0 HG CYS A 24 -30.862 34.933 12.909 1.00 0.51 H new ATOM 372 N LEU A 25 -32.640 30.028 14.004 1.00 0.41 N ATOM 373 CA LEU A 25 -32.830 28.551 13.913 1.00 0.48 C ATOM 374 C LEU A 25 -33.254 27.982 15.273 1.00 0.53 C ATOM 375 O LEU A 25 -34.423 27.954 15.605 1.00 0.62 O ATOM 376 CB LEU A 25 -31.464 28.002 13.499 1.00 0.44 C ATOM 377 CG LEU A 25 -31.255 28.212 11.999 1.00 0.45 C ATOM 378 CD1 LEU A 25 -30.047 29.122 11.770 1.00 0.42 C ATOM 379 CD2 LEU A 25 -31.006 26.861 11.332 1.00 0.58 C ATOM 0 H LEU A 25 -31.736 30.324 14.373 1.00 0.41 H new ATOM 0 HA LEU A 25 -33.611 28.278 13.203 1.00 0.48 H new ATOM 0 HB2 LEU A 25 -30.675 28.504 14.059 1.00 0.44 H new ATOM 0 HB3 LEU A 25 -31.400 26.941 13.739 1.00 0.44 H new ATOM 0 HG LEU A 25 -32.143 28.677 11.570 1.00 0.45 H new ATOM 0 HD11 LEU A 25 -29.900 29.270 10.700 1.00 0.42 H new ATOM 0 HD12 LEU A 25 -30.221 30.085 12.249 1.00 0.42 H new ATOM 0 HD13 LEU A 25 -29.157 28.660 12.198 1.00 0.42 H new ATOM 0 HD21 LEU A 25 -30.856 27.006 10.262 1.00 0.58 H new ATOM 0 HD22 LEU A 25 -30.117 26.400 11.764 1.00 0.58 H new ATOM 0 HD23 LEU A 25 -31.866 26.211 11.494 1.00 0.58 H new ATOM 391 N LYS A 26 -32.308 27.528 16.059 1.00 0.50 N ATOM 392 CA LYS A 26 -32.645 26.956 17.395 1.00 0.57 C ATOM 393 C LYS A 26 -31.617 27.408 18.443 1.00 0.52 C ATOM 394 O LYS A 26 -31.852 28.341 19.187 1.00 0.56 O ATOM 395 CB LYS A 26 -32.598 25.437 17.194 1.00 0.64 C ATOM 396 CG LYS A 26 -33.925 24.952 16.608 1.00 0.73 C ATOM 397 CD LYS A 26 -34.696 24.159 17.667 1.00 0.77 C ATOM 398 CE LYS A 26 -35.502 25.122 18.546 1.00 1.01 C ATOM 399 NZ LYS A 26 -35.150 24.754 19.948 1.00 1.17 N ATOM 0 H LYS A 26 -31.314 27.530 15.830 1.00 0.50 H new ATOM 0 HA LYS A 26 -33.619 27.285 17.757 1.00 0.57 H new ATOM 0 HB2 LYS A 26 -31.777 25.174 16.527 1.00 0.64 H new ATOM 0 HB3 LYS A 26 -32.407 24.941 18.145 1.00 0.64 H new ATOM 0 HG2 LYS A 26 -34.518 25.803 16.273 1.00 0.73 H new ATOM 0 HG3 LYS A 26 -33.741 24.327 15.734 1.00 0.73 H new ATOM 0 HD2 LYS A 26 -35.364 23.445 17.186 1.00 0.77 H new ATOM 0 HD3 LYS A 26 -34.003 23.584 18.281 1.00 0.77 H new ATOM 0 HE2 LYS A 26 -35.244 26.160 18.334 1.00 1.01 H new ATOM 0 HE3 LYS A 26 -36.572 25.017 18.368 1.00 1.01 H new ATOM 0 HZ1 LYS A 26 -35.739 25.301 20.609 1.00 1.17 H new ATOM 0 HZ2 LYS A 26 -35.319 23.738 20.093 1.00 1.17 H new ATOM 0 HZ3 LYS A 26 -34.147 24.966 20.121 1.00 1.17 H new ATOM 413 N GLU A 27 -30.483 26.756 18.502 1.00 0.50 N ATOM 414 CA GLU A 27 -29.433 27.142 19.493 1.00 0.49 C ATOM 415 C GLU A 27 -28.133 27.499 18.759 1.00 0.40 C ATOM 416 O GLU A 27 -27.708 28.640 18.754 1.00 0.40 O ATOM 417 CB GLU A 27 -29.241 25.901 20.371 1.00 0.56 C ATOM 418 CG GLU A 27 -30.471 25.709 21.272 1.00 0.66 C ATOM 419 CD GLU A 27 -31.521 24.854 20.554 1.00 0.80 C ATOM 420 OE1 GLU A 27 -31.171 23.790 20.070 1.00 1.05 O ATOM 421 OE2 GLU A 27 -32.663 25.279 20.500 1.00 1.49 O ATOM 0 H GLU A 27 -30.238 25.968 17.902 1.00 0.50 H new ATOM 0 HA GLU A 27 -29.714 28.013 20.085 1.00 0.49 H new ATOM 0 HB2 GLU A 27 -29.095 25.020 19.746 1.00 0.56 H new ATOM 0 HB3 GLU A 27 -28.345 26.011 20.981 1.00 0.56 H new ATOM 0 HG2 GLU A 27 -30.176 25.229 22.205 1.00 0.66 H new ATOM 0 HG3 GLU A 27 -30.896 26.678 21.532 1.00 0.66 H new ATOM 428 N GLU A 28 -27.507 26.530 18.133 1.00 0.39 N ATOM 429 CA GLU A 28 -26.238 26.795 17.385 1.00 0.36 C ATOM 430 C GLU A 28 -26.294 26.112 16.007 1.00 0.36 C ATOM 431 O GLU A 28 -25.465 25.282 15.682 1.00 0.49 O ATOM 432 CB GLU A 28 -25.128 26.179 18.248 1.00 0.43 C ATOM 433 CG GLU A 28 -24.897 27.032 19.506 1.00 0.50 C ATOM 434 CD GLU A 28 -23.675 27.940 19.311 1.00 0.48 C ATOM 435 OE1 GLU A 28 -22.634 27.435 18.924 1.00 0.76 O ATOM 436 OE2 GLU A 28 -23.803 29.127 19.562 1.00 0.65 O ATOM 0 H GLU A 28 -27.824 25.561 18.109 1.00 0.39 H new ATOM 0 HA GLU A 28 -26.070 27.858 17.212 1.00 0.36 H new ATOM 0 HB2 GLU A 28 -25.401 25.163 18.534 1.00 0.43 H new ATOM 0 HB3 GLU A 28 -24.205 26.111 17.672 1.00 0.43 H new ATOM 0 HG2 GLU A 28 -25.780 27.637 19.712 1.00 0.50 H new ATOM 0 HG3 GLU A 28 -24.745 26.385 20.370 1.00 0.50 H new ATOM 443 N MET A 29 -27.271 26.446 15.199 1.00 0.36 N ATOM 444 CA MET A 29 -27.383 25.808 13.850 1.00 0.42 C ATOM 445 C MET A 29 -27.334 26.868 12.742 1.00 0.41 C ATOM 446 O MET A 29 -27.487 28.050 12.992 1.00 0.45 O ATOM 447 CB MET A 29 -28.746 25.107 13.858 1.00 0.50 C ATOM 448 CG MET A 29 -28.668 23.835 14.708 1.00 0.68 C ATOM 449 SD MET A 29 -30.324 23.404 15.296 1.00 1.68 S ATOM 450 CE MET A 29 -29.884 23.100 17.025 1.00 2.17 C ATOM 0 H MET A 29 -27.995 27.132 15.415 1.00 0.36 H new ATOM 0 HA MET A 29 -26.563 25.116 13.657 1.00 0.42 H new ATOM 0 HB2 MET A 29 -29.508 25.777 14.257 1.00 0.50 H new ATOM 0 HB3 MET A 29 -29.043 24.858 12.839 1.00 0.50 H new ATOM 0 HG2 MET A 29 -28.254 23.016 14.120 1.00 0.68 H new ATOM 0 HG3 MET A 29 -27.998 23.990 15.554 1.00 0.68 H new ATOM 0 HE1 MET A 29 -30.779 22.832 17.586 1.00 2.17 H new ATOM 0 HE2 MET A 29 -29.163 22.284 17.079 1.00 2.17 H new ATOM 0 HE3 MET A 29 -29.444 24.001 17.452 1.00 2.17 H new ATOM 460 N ALA A 30 -27.129 26.445 11.520 1.00 0.47 N ATOM 461 CA ALA A 30 -27.075 27.412 10.382 1.00 0.52 C ATOM 462 C ALA A 30 -28.081 27.001 9.296 1.00 0.55 C ATOM 463 O ALA A 30 -29.065 27.705 9.138 1.00 0.56 O ATOM 464 CB ALA A 30 -25.636 27.334 9.858 1.00 0.65 C ATOM 465 OXT ALA A 30 -27.859 25.989 8.646 1.00 0.63 O ATOM 0 H ALA A 30 -26.996 25.467 11.261 1.00 0.47 H new ATOM 0 HA ALA A 30 -27.335 28.427 10.684 1.00 0.52 H new ATOM 0 HB1 ALA A 30 -25.517 28.018 9.018 1.00 0.65 H new ATOM 0 HB2 ALA A 30 -24.944 27.611 10.653 1.00 0.65 H new ATOM 0 HB3 ALA A 30 -25.423 26.317 9.530 1.00 0.65 H new TER 471 ALA A 30