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 Set 1.1: A 22 LYS NZ :NH3+ -167:sc= 2.12 (180deg=0.569) USER MOD Set 1.2: A 23 THR OG1 : rot 105:sc= 0.853 USER MOD Set 2.1: A 1 MET N :NH3+ 161:sc= 1.24 (180deg=-0.238) USER MOD Set 2.2: A 4 SER OG : rot 81:sc= 2.11 USER MOD Single : A 1 MET CE :methyl -151:sc=-0.00555 (180deg=-1.23) USER MOD Single : A 3 SER OG : rot -61:sc= 0.887 USER MOD Single : A 6 CYS SG : rot 180:sc= -0.798 USER MOD Single : A 8 SER OG : rot -45:sc= 0.686 USER MOD Single : A 9 SER OG : rot 176:sc= 1.24 USER MOD Single : A 10 TYR OH : rot 15:sc= -0.728 USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 17 ASN : amide:sc= -3.44! C(o=-3.4!,f=-3.2!) USER MOD Single : A 18 LYS NZ :NH3+ -162:sc= 1.6 (180deg=1.09) USER MOD Single : A 24 CYS SG : rot 67:sc= 0.648 USER MOD Single : A 26 LYS NZ :NH3+ 167:sc= 1.22 (180deg=1.16) USER MOD Single : A 29 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 1 -36.859 16.107 2.511 1.00 1.68 N ATOM 2 CA MET A 1 -37.853 15.380 3.365 1.00 1.72 C ATOM 3 C MET A 1 -37.922 16.015 4.765 1.00 1.31 C ATOM 4 O MET A 1 -37.369 17.073 5.000 1.00 1.19 O ATOM 5 CB MET A 1 -37.338 13.932 3.443 1.00 1.85 C ATOM 6 CG MET A 1 -36.027 13.874 4.237 1.00 1.52 C ATOM 7 SD MET A 1 -35.653 12.154 4.656 1.00 2.06 S ATOM 8 CE MET A 1 -34.875 12.475 6.258 1.00 2.34 C ATOM 0 H1 MET A 1 -36.582 15.504 1.710 1.00 1.68 H new ATOM 0 H2 MET A 1 -37.286 16.985 2.152 1.00 1.68 H new ATOM 0 H3 MET A 1 -36.018 16.338 3.077 1.00 1.68 H new ATOM 0 HA MET A 1 -38.861 15.426 2.952 1.00 1.72 H new ATOM 0 HB2 MET A 1 -38.087 13.298 3.918 1.00 1.85 H new ATOM 0 HB3 MET A 1 -37.180 13.541 2.438 1.00 1.85 H new ATOM 0 HG2 MET A 1 -35.214 14.302 3.650 1.00 1.52 H new ATOM 0 HG3 MET A 1 -36.112 14.471 5.145 1.00 1.52 H new ATOM 0 HE1 MET A 1 -34.137 11.700 6.466 1.00 2.34 H new ATOM 0 HE2 MET A 1 -34.384 13.448 6.235 1.00 2.34 H new ATOM 0 HE3 MET A 1 -35.635 12.471 7.039 1.00 2.34 H new ATOM 20 N ILE A 2 -38.583 15.372 5.696 1.00 1.27 N ATOM 21 CA ILE A 2 -38.670 15.937 7.079 1.00 1.03 C ATOM 22 C ILE A 2 -37.326 15.745 7.796 1.00 0.73 C ATOM 23 O ILE A 2 -36.698 14.709 7.680 1.00 0.79 O ATOM 24 CB ILE A 2 -39.790 15.142 7.773 1.00 1.22 C ATOM 25 CG1 ILE A 2 -41.157 15.743 7.406 1.00 1.52 C ATOM 26 CG2 ILE A 2 -39.610 15.190 9.297 1.00 1.24 C ATOM 27 CD1 ILE A 2 -41.222 17.210 7.846 1.00 1.66 C ATOM 0 H ILE A 2 -39.065 14.483 5.559 1.00 1.27 H new ATOM 0 HA ILE A 2 -38.886 17.005 7.085 1.00 1.03 H new ATOM 0 HB ILE A 2 -39.742 14.106 7.439 1.00 1.22 H new ATOM 0 HG12 ILE A 2 -41.318 15.670 6.330 1.00 1.52 H new ATOM 0 HG13 ILE A 2 -41.954 15.175 7.887 1.00 1.52 H new ATOM 0 HG21 ILE A 2 -40.409 14.624 9.776 1.00 1.24 H new ATOM 0 HG22 ILE A 2 -38.647 14.755 9.563 1.00 1.24 H new ATOM 0 HG23 ILE A 2 -39.646 16.226 9.635 1.00 1.24 H new ATOM 0 HD11 ILE A 2 -42.194 17.626 7.582 1.00 1.66 H new ATOM 0 HD12 ILE A 2 -41.082 17.273 8.925 1.00 1.66 H new ATOM 0 HD13 ILE A 2 -40.436 17.775 7.345 1.00 1.66 H new ATOM 39 N SER A 3 -36.881 16.742 8.529 1.00 0.73 N ATOM 40 CA SER A 3 -35.570 16.645 9.260 1.00 0.74 C ATOM 41 C SER A 3 -34.434 16.238 8.298 1.00 0.53 C ATOM 42 O SER A 3 -33.638 15.363 8.585 1.00 0.69 O ATOM 43 CB SER A 3 -35.795 15.598 10.372 1.00 1.03 C ATOM 44 OG SER A 3 -35.548 14.280 9.884 1.00 1.12 O ATOM 0 H SER A 3 -37.373 17.627 8.654 1.00 0.73 H new ATOM 0 HA SER A 3 -35.264 17.601 9.684 1.00 0.74 H new ATOM 0 HB2 SER A 3 -35.136 15.808 11.214 1.00 1.03 H new ATOM 0 HB3 SER A 3 -36.818 15.668 10.742 1.00 1.03 H new ATOM 0 HG SER A 3 -36.172 14.079 9.156 1.00 1.12 H new ATOM 50 N SER A 4 -34.351 16.883 7.159 1.00 0.42 N ATOM 51 CA SER A 4 -33.271 16.550 6.173 1.00 0.39 C ATOM 52 C SER A 4 -31.920 17.097 6.656 1.00 0.33 C ATOM 53 O SER A 4 -31.392 18.034 6.093 1.00 0.34 O ATOM 54 CB SER A 4 -33.688 17.233 4.864 1.00 0.57 C ATOM 55 OG SER A 4 -34.900 16.656 4.390 1.00 0.70 O ATOM 0 H SER A 4 -34.985 17.627 6.868 1.00 0.42 H new ATOM 0 HA SER A 4 -33.153 15.474 6.048 1.00 0.39 H new ATOM 0 HB2 SER A 4 -33.822 18.303 5.026 1.00 0.57 H new ATOM 0 HB3 SER A 4 -32.903 17.120 4.117 1.00 0.57 H new ATOM 0 HG SER A 4 -35.659 17.052 4.867 1.00 0.70 H new ATOM 61 N VAL A 5 -31.371 16.507 7.699 1.00 0.39 N ATOM 62 CA VAL A 5 -30.052 16.946 8.274 1.00 0.46 C ATOM 63 C VAL A 5 -30.092 18.422 8.720 1.00 0.39 C ATOM 64 O VAL A 5 -30.915 19.205 8.282 1.00 0.31 O ATOM 65 CB VAL A 5 -28.970 16.686 7.193 1.00 0.58 C ATOM 66 CG1 VAL A 5 -29.392 15.539 6.264 1.00 0.64 C ATOM 67 CG2 VAL A 5 -28.709 17.942 6.346 1.00 0.60 C ATOM 0 H VAL A 5 -31.795 15.718 8.188 1.00 0.39 H new ATOM 0 HA VAL A 5 -29.818 16.379 9.175 1.00 0.46 H new ATOM 0 HB VAL A 5 -28.054 16.415 7.717 1.00 0.58 H new ATOM 0 HG11 VAL A 5 -28.618 15.375 5.514 1.00 0.64 H new ATOM 0 HG12 VAL A 5 -29.530 14.629 6.849 1.00 0.64 H new ATOM 0 HG13 VAL A 5 -30.328 15.797 5.769 1.00 0.64 H new ATOM 0 HG21 VAL A 5 -27.946 17.725 5.599 1.00 0.60 H new ATOM 0 HG22 VAL A 5 -29.630 18.242 5.847 1.00 0.60 H new ATOM 0 HG23 VAL A 5 -28.365 18.751 6.991 1.00 0.60 H new ATOM 77 N CYS A 6 -29.208 18.794 9.607 1.00 0.55 N ATOM 78 CA CYS A 6 -29.182 20.206 10.106 1.00 0.61 C ATOM 79 C CYS A 6 -28.294 21.084 9.212 1.00 0.50 C ATOM 80 O CYS A 6 -28.774 21.981 8.543 1.00 0.47 O ATOM 81 CB CYS A 6 -28.598 20.120 11.517 1.00 0.85 C ATOM 82 SG CYS A 6 -29.802 19.345 12.626 1.00 1.03 S ATOM 0 H CYS A 6 -28.499 18.181 10.010 1.00 0.55 H new ATOM 0 HA CYS A 6 -30.175 20.656 10.098 1.00 0.61 H new ATOM 0 HB2 CYS A 6 -27.674 19.541 11.505 1.00 0.85 H new ATOM 0 HB3 CYS A 6 -28.345 21.117 11.878 1.00 0.85 H new ATOM 0 HG CYS A 6 -29.303 19.271 13.824 1.00 1.03 H new ATOM 88 N VAL A 7 -27.006 20.835 9.199 1.00 0.54 N ATOM 89 CA VAL A 7 -26.090 21.662 8.350 1.00 0.50 C ATOM 90 C VAL A 7 -26.327 21.352 6.867 1.00 0.43 C ATOM 91 O VAL A 7 -26.901 20.335 6.522 1.00 0.43 O ATOM 92 CB VAL A 7 -24.665 21.270 8.762 1.00 0.59 C ATOM 93 CG1 VAL A 7 -23.661 22.215 8.097 1.00 0.64 C ATOM 94 CG2 VAL A 7 -24.512 21.371 10.285 1.00 0.68 C ATOM 0 H VAL A 7 -26.551 20.098 9.737 1.00 0.54 H new ATOM 0 HA VAL A 7 -26.262 22.729 8.489 1.00 0.50 H new ATOM 0 HB VAL A 7 -24.476 20.244 8.445 1.00 0.59 H new ATOM 0 HG11 VAL A 7 -22.649 21.936 8.390 1.00 0.64 H new ATOM 0 HG12 VAL A 7 -23.757 22.144 7.014 1.00 0.64 H new ATOM 0 HG13 VAL A 7 -23.861 23.239 8.413 1.00 0.64 H new ATOM 0 HG21 VAL A 7 -23.497 21.091 10.568 1.00 0.68 H new ATOM 0 HG22 VAL A 7 -24.708 22.395 10.603 1.00 0.68 H new ATOM 0 HG23 VAL A 7 -25.222 20.699 10.767 1.00 0.68 H new ATOM 104 N SER A 8 -25.890 22.226 5.989 1.00 0.42 N ATOM 105 CA SER A 8 -26.086 22.005 4.518 1.00 0.42 C ATOM 106 C SER A 8 -27.560 21.670 4.223 1.00 0.37 C ATOM 107 O SER A 8 -27.863 20.834 3.391 1.00 0.41 O ATOM 108 CB SER A 8 -25.174 20.825 4.170 1.00 0.52 C ATOM 109 OG SER A 8 -25.253 20.560 2.774 1.00 0.57 O ATOM 0 H SER A 8 -25.403 23.089 6.230 1.00 0.42 H new ATOM 0 HA SER A 8 -25.843 22.889 3.928 1.00 0.42 H new ATOM 0 HB2 SER A 8 -24.145 21.052 4.450 1.00 0.52 H new ATOM 0 HB3 SER A 8 -25.472 19.942 4.736 1.00 0.52 H new ATOM 0 HG SER A 8 -26.191 20.576 2.491 1.00 0.57 H new ATOM 115 N SER A 9 -28.472 22.315 4.911 1.00 0.33 N ATOM 116 CA SER A 9 -29.927 22.038 4.691 1.00 0.34 C ATOM 117 C SER A 9 -30.790 23.182 5.234 1.00 0.33 C ATOM 118 O SER A 9 -31.733 23.611 4.595 1.00 0.36 O ATOM 119 CB SER A 9 -30.199 20.748 5.464 1.00 0.39 C ATOM 120 OG SER A 9 -31.596 20.486 5.471 1.00 0.84 O ATOM 0 H SER A 9 -28.271 23.023 5.617 1.00 0.33 H new ATOM 0 HA SER A 9 -30.169 21.946 3.632 1.00 0.34 H new ATOM 0 HB2 SER A 9 -29.664 19.917 5.005 1.00 0.39 H new ATOM 0 HB3 SER A 9 -29.830 20.839 6.486 1.00 0.39 H new ATOM 0 HG SER A 9 -31.765 19.625 5.908 1.00 0.84 H new ATOM 126 N TYR A 10 -30.480 23.666 6.412 1.00 0.32 N ATOM 127 CA TYR A 10 -31.283 24.784 7.014 1.00 0.34 C ATOM 128 C TYR A 10 -31.204 26.065 6.160 1.00 0.32 C ATOM 129 O TYR A 10 -30.716 26.057 5.044 1.00 0.33 O ATOM 130 CB TYR A 10 -30.691 25.017 8.419 1.00 0.36 C ATOM 131 CG TYR A 10 -29.188 25.254 8.386 1.00 0.33 C ATOM 132 CD1 TYR A 10 -28.514 25.527 7.185 1.00 0.33 C ATOM 133 CD2 TYR A 10 -28.471 25.199 9.584 1.00 0.37 C ATOM 134 CE1 TYR A 10 -27.135 25.741 7.191 1.00 0.33 C ATOM 135 CE2 TYR A 10 -27.091 25.412 9.587 1.00 0.38 C ATOM 136 CZ TYR A 10 -26.422 25.683 8.390 1.00 0.34 C ATOM 137 OH TYR A 10 -25.061 25.892 8.389 1.00 0.37 O ATOM 0 H TYR A 10 -29.704 23.336 6.986 1.00 0.32 H new ATOM 0 HA TYR A 10 -32.341 24.525 7.062 1.00 0.34 H new ATOM 0 HB2 TYR A 10 -31.181 25.875 8.878 1.00 0.36 H new ATOM 0 HB3 TYR A 10 -30.906 24.153 9.048 1.00 0.36 H new ATOM 0 HD1 TYR A 10 -29.063 25.571 6.256 1.00 0.33 H new ATOM 0 HD2 TYR A 10 -28.986 24.991 10.510 1.00 0.37 H new ATOM 0 HE1 TYR A 10 -26.618 25.952 6.266 1.00 0.33 H new ATOM 0 HE2 TYR A 10 -26.540 25.367 10.515 1.00 0.38 H new ATOM 0 HH TYR A 10 -24.793 26.295 7.537 1.00 0.37 H new ATOM 147 N ARG A 11 -31.685 27.167 6.681 1.00 0.34 N ATOM 148 CA ARG A 11 -31.644 28.450 5.910 1.00 0.36 C ATOM 149 C ARG A 11 -30.191 28.878 5.643 1.00 0.33 C ATOM 150 O ARG A 11 -29.899 29.517 4.650 1.00 0.38 O ATOM 151 CB ARG A 11 -32.353 29.479 6.796 1.00 0.39 C ATOM 152 CG ARG A 11 -33.801 29.040 7.041 1.00 0.44 C ATOM 153 CD ARG A 11 -34.761 30.132 6.560 1.00 0.50 C ATOM 154 NE ARG A 11 -34.825 31.119 7.680 1.00 0.54 N ATOM 155 CZ ARG A 11 -35.627 30.921 8.689 1.00 0.60 C ATOM 156 NH1 ARG A 11 -36.871 31.291 8.609 1.00 0.71 N ATOM 157 NH2 ARG A 11 -35.183 30.356 9.775 1.00 0.61 N ATOM 0 H ARG A 11 -32.105 27.234 7.608 1.00 0.34 H new ATOM 0 HA ARG A 11 -32.125 28.351 4.937 1.00 0.36 H new ATOM 0 HB2 ARG A 11 -31.828 29.579 7.746 1.00 0.39 H new ATOM 0 HB3 ARG A 11 -32.336 30.458 6.318 1.00 0.39 H new ATOM 0 HG2 ARG A 11 -34.002 28.108 6.514 1.00 0.44 H new ATOM 0 HG3 ARG A 11 -33.958 28.846 8.102 1.00 0.44 H new ATOM 0 HD2 ARG A 11 -34.399 30.599 5.644 1.00 0.50 H new ATOM 0 HD3 ARG A 11 -35.746 29.721 6.340 1.00 0.50 H new ATOM 0 HE ARG A 11 -34.238 31.953 7.655 1.00 0.54 H new ATOM 0 HH11 ARG A 11 -37.217 31.735 7.758 1.00 0.71 H new ATOM 0 HH12 ARG A 11 -37.500 31.137 9.397 1.00 0.71 H new ATOM 0 HH21 ARG A 11 -34.207 30.068 9.837 1.00 0.61 H new ATOM 0 HH22 ARG A 11 -35.812 30.202 10.563 1.00 0.61 H new ATOM 171 N GLY A 12 -29.281 28.527 6.522 1.00 0.30 N ATOM 172 CA GLY A 12 -27.851 28.908 6.324 1.00 0.30 C ATOM 173 C GLY A 12 -27.272 29.417 7.641 1.00 0.29 C ATOM 174 O GLY A 12 -27.821 30.307 8.264 1.00 0.30 O ATOM 0 H GLY A 12 -29.471 27.992 7.369 1.00 0.30 H new ATOM 0 HA2 GLY A 12 -27.280 28.049 5.972 1.00 0.30 H new ATOM 0 HA3 GLY A 12 -27.772 29.679 5.558 1.00 0.30 H new ATOM 178 N ARG A 13 -26.161 28.861 8.066 1.00 0.28 N ATOM 179 CA ARG A 13 -25.525 29.313 9.344 1.00 0.30 C ATOM 180 C ARG A 13 -25.298 30.831 9.324 1.00 0.31 C ATOM 181 O ARG A 13 -25.219 31.461 10.362 1.00 0.35 O ATOM 182 CB ARG A 13 -24.184 28.581 9.426 1.00 0.34 C ATOM 183 CG ARG A 13 -24.215 27.583 10.583 1.00 0.37 C ATOM 184 CD ARG A 13 -23.982 28.318 11.908 1.00 0.40 C ATOM 185 NE ARG A 13 -25.340 28.739 12.366 1.00 0.41 N ATOM 186 CZ ARG A 13 -26.145 27.869 12.907 1.00 0.43 C ATOM 187 NH1 ARG A 13 -26.086 27.634 14.185 1.00 0.55 N ATOM 188 NH2 ARG A 13 -27.018 27.248 12.170 1.00 0.47 N ATOM 0 H ARG A 13 -25.667 28.112 7.581 1.00 0.28 H new ATOM 0 HA ARG A 13 -26.159 29.093 10.203 1.00 0.30 H new ATOM 0 HB2 ARG A 13 -23.984 28.061 8.489 1.00 0.34 H new ATOM 0 HB3 ARG A 13 -23.375 29.297 9.572 1.00 0.34 H new ATOM 0 HG2 ARG A 13 -25.176 27.068 10.606 1.00 0.37 H new ATOM 0 HG3 ARG A 13 -23.449 26.821 10.439 1.00 0.37 H new ATOM 0 HD2 ARG A 13 -23.503 27.668 12.640 1.00 0.40 H new ATOM 0 HD3 ARG A 13 -23.328 29.179 11.771 1.00 0.40 H new ATOM 0 HE ARG A 13 -25.637 29.708 12.255 1.00 0.41 H new ATOM 0 HH11 ARG A 13 -25.409 28.131 14.764 1.00 0.55 H new ATOM 0 HH12 ARG A 13 -26.716 26.953 14.608 1.00 0.55 H new ATOM 0 HH21 ARG A 13 -27.072 27.442 11.170 1.00 0.47 H new ATOM 0 HH22 ARG A 13 -27.649 26.567 12.592 1.00 0.47 H new ATOM 202 N LYS A 14 -25.215 31.419 8.147 1.00 0.32 N ATOM 203 CA LYS A 14 -25.025 32.903 8.051 1.00 0.35 C ATOM 204 C LYS A 14 -26.079 33.569 8.929 1.00 0.36 C ATOM 205 O LYS A 14 -25.805 34.474 9.698 1.00 0.37 O ATOM 206 CB LYS A 14 -25.263 33.271 6.574 1.00 0.37 C ATOM 207 CG LYS A 14 -24.529 32.309 5.622 1.00 0.37 C ATOM 208 CD LYS A 14 -23.158 31.931 6.191 1.00 0.40 C ATOM 209 CE LYS A 14 -22.076 32.176 5.137 1.00 0.74 C ATOM 210 NZ LYS A 14 -20.828 31.607 5.725 1.00 1.20 N ATOM 0 H LYS A 14 -25.271 30.933 7.252 1.00 0.32 H new ATOM 0 HA LYS A 14 -24.035 33.223 8.376 1.00 0.35 H new ATOM 0 HB2 LYS A 14 -26.332 33.249 6.361 1.00 0.37 H new ATOM 0 HB3 LYS A 14 -24.923 34.291 6.394 1.00 0.37 H new ATOM 0 HG2 LYS A 14 -25.127 31.410 5.472 1.00 0.37 H new ATOM 0 HG3 LYS A 14 -24.407 32.777 4.645 1.00 0.37 H new ATOM 0 HD2 LYS A 14 -22.949 32.520 7.084 1.00 0.40 H new ATOM 0 HD3 LYS A 14 -23.155 30.883 6.492 1.00 0.40 H new ATOM 0 HE2 LYS A 14 -22.326 31.689 4.194 1.00 0.74 H new ATOM 0 HE3 LYS A 14 -21.964 33.240 4.926 1.00 0.74 H new ATOM 0 HZ1 LYS A 14 -20.040 31.737 5.059 1.00 1.20 H new ATOM 0 HZ2 LYS A 14 -20.611 32.094 6.618 1.00 1.20 H new ATOM 0 HZ3 LYS A 14 -20.962 30.592 5.908 1.00 1.20 H new HETATM 224 N SEP A 15 -27.278 33.073 8.833 1.00 0.38 N HETATM 225 CA SEP A 15 -28.394 33.592 9.667 1.00 0.41 C HETATM 226 CB SEP A 15 -29.637 33.512 8.779 1.00 0.44 C HETATM 227 OG SEP A 15 -30.804 33.768 9.570 1.00 0.47 O HETATM 228 C SEP A 15 -28.542 32.694 10.900 1.00 0.36 C HETATM 229 O SEP A 15 -28.600 33.175 12.014 1.00 0.42 O HETATM 230 P SEP A 15 -31.947 32.644 9.729 1.00 0.56 P HETATM 231 O1P SEP A 15 -33.155 33.291 10.287 1.00 0.80 O HETATM 232 O2P SEP A 15 -32.036 31.895 8.458 1.00 0.86 O HETATM 233 O3P SEP A 15 -31.331 31.668 10.846 1.00 0.79 O HETATM 0 HB3 SEP A 15 -29.566 34.238 7.969 1.00 0.44 H new HETATM 0 HB2 SEP A 15 -29.705 32.527 8.318 1.00 0.44 H new HETATM 0 HA SEP A 15 -28.230 34.612 10.015 1.00 0.41 H new HETATM 0 H SEP A 15 -27.457 32.762 7.878 1.00 0.38 H new ATOM 239 N GLY A 16 -28.588 31.389 10.695 1.00 0.33 N ATOM 240 CA GLY A 16 -28.719 30.415 11.827 1.00 0.34 C ATOM 241 C GLY A 16 -27.923 30.898 13.044 1.00 0.38 C ATOM 242 O GLY A 16 -26.733 31.128 12.955 1.00 0.70 O ATOM 0 H GLY A 16 -28.539 30.957 9.772 1.00 0.33 H new ATOM 0 HA2 GLY A 16 -29.769 30.298 12.095 1.00 0.34 H new ATOM 0 HA3 GLY A 16 -28.359 29.435 11.515 1.00 0.34 H new ATOM 246 N ASN A 17 -28.594 31.064 14.166 1.00 0.23 N ATOM 247 CA ASN A 17 -27.941 31.552 15.430 1.00 0.26 C ATOM 248 C ASN A 17 -26.430 31.257 15.464 1.00 0.27 C ATOM 249 O ASN A 17 -26.003 30.121 15.567 1.00 0.37 O ATOM 250 CB ASN A 17 -28.660 30.795 16.558 1.00 0.33 C ATOM 251 CG ASN A 17 -27.821 30.824 17.844 1.00 0.68 C ATOM 252 OD1 ASN A 17 -27.678 29.819 18.507 1.00 1.38 O ATOM 253 ND2 ASN A 17 -27.265 31.939 18.233 1.00 0.98 N ATOM 0 H ASN A 17 -29.592 30.876 14.259 1.00 0.23 H new ATOM 0 HA ASN A 17 -28.026 32.635 15.521 1.00 0.26 H new ATOM 0 HB2 ASN A 17 -29.635 31.246 16.743 1.00 0.33 H new ATOM 0 HB3 ASN A 17 -28.838 29.763 16.256 1.00 0.33 H new ATOM 0 HD21 ASN A 17 -26.714 31.962 19.091 1.00 0.98 H new ATOM 0 HD22 ASN A 17 -27.382 32.788 17.679 1.00 0.98 H new ATOM 260 N LYS A 18 -25.631 32.289 15.404 1.00 0.33 N ATOM 261 CA LYS A 18 -24.147 32.118 15.465 1.00 0.45 C ATOM 262 C LYS A 18 -23.731 32.234 16.947 1.00 0.56 C ATOM 263 O LYS A 18 -24.482 31.807 17.805 1.00 0.57 O ATOM 264 CB LYS A 18 -23.604 33.261 14.591 1.00 0.53 C ATOM 265 CG LYS A 18 -24.200 33.172 13.179 1.00 0.50 C ATOM 266 CD LYS A 18 -24.187 34.558 12.530 1.00 0.57 C ATOM 267 CE LYS A 18 -25.362 35.387 13.060 1.00 1.09 C ATOM 268 NZ LYS A 18 -26.500 35.096 12.137 1.00 1.53 N ATOM 0 H LYS A 18 -25.946 33.255 15.314 1.00 0.33 H new ATOM 0 HA LYS A 18 -23.768 31.162 15.105 1.00 0.45 H new ATOM 0 HB2 LYS A 18 -23.853 34.223 15.040 1.00 0.53 H new ATOM 0 HB3 LYS A 18 -22.517 33.205 14.540 1.00 0.53 H new ATOM 0 HG2 LYS A 18 -23.626 32.470 12.574 1.00 0.50 H new ATOM 0 HG3 LYS A 18 -25.220 32.791 13.227 1.00 0.50 H new ATOM 0 HD2 LYS A 18 -23.246 35.063 12.747 1.00 0.57 H new ATOM 0 HD3 LYS A 18 -24.256 34.463 11.446 1.00 0.57 H new ATOM 0 HE2 LYS A 18 -25.607 35.111 14.085 1.00 1.09 H new ATOM 0 HE3 LYS A 18 -25.122 36.450 13.065 1.00 1.09 H new ATOM 0 HZ1 LYS A 18 -27.227 35.833 12.239 1.00 1.53 H new ATOM 0 HZ2 LYS A 18 -26.156 35.082 11.156 1.00 1.53 H new ATOM 0 HZ3 LYS A 18 -26.911 34.170 12.373 1.00 1.53 H new ATOM 282 N PRO A 19 -22.581 32.809 17.237 1.00 0.68 N ATOM 283 CA PRO A 19 -22.255 32.913 18.690 1.00 0.81 C ATOM 284 C PRO A 19 -23.229 33.869 19.436 1.00 0.83 C ATOM 285 O PRO A 19 -23.304 33.823 20.650 1.00 0.96 O ATOM 286 CB PRO A 19 -20.792 33.367 18.730 1.00 0.93 C ATOM 287 CG PRO A 19 -20.550 34.000 17.413 1.00 0.87 C ATOM 288 CD PRO A 19 -21.425 33.269 16.436 1.00 0.75 C ATOM 0 HA PRO A 19 -22.379 31.966 19.216 1.00 0.81 H new ATOM 0 HB2 PRO A 19 -20.620 34.071 19.544 1.00 0.93 H new ATOM 0 HB3 PRO A 19 -20.121 32.523 18.891 1.00 0.93 H new ATOM 0 HG2 PRO A 19 -20.796 35.062 17.439 1.00 0.87 H new ATOM 0 HG3 PRO A 19 -19.500 33.923 17.130 1.00 0.87 H new ATOM 0 HD2 PRO A 19 -21.742 33.922 15.623 1.00 0.75 H new ATOM 0 HD3 PRO A 19 -20.898 32.429 15.984 1.00 0.75 H new ATOM 296 N PRO A 20 -23.989 34.661 18.690 1.00 0.75 N ATOM 297 CA PRO A 20 -24.992 35.545 19.365 1.00 0.80 C ATOM 298 C PRO A 20 -26.373 35.393 18.701 1.00 0.70 C ATOM 299 O PRO A 20 -26.515 34.741 17.680 1.00 0.61 O ATOM 300 CB PRO A 20 -24.461 36.958 19.156 1.00 0.90 C ATOM 301 CG PRO A 20 -23.637 36.865 17.929 1.00 0.85 C ATOM 302 CD PRO A 20 -23.035 35.493 17.931 1.00 0.80 C ATOM 0 HA PRO A 20 -25.118 35.298 20.419 1.00 0.80 H new ATOM 0 HB2 PRO A 20 -25.274 37.674 19.035 1.00 0.90 H new ATOM 0 HB3 PRO A 20 -23.868 37.290 20.008 1.00 0.90 H new ATOM 0 HG2 PRO A 20 -24.246 37.021 17.039 1.00 0.85 H new ATOM 0 HG3 PRO A 20 -22.861 37.630 17.923 1.00 0.85 H new ATOM 0 HD2 PRO A 20 -22.904 35.118 16.916 1.00 0.80 H new ATOM 0 HD3 PRO A 20 -22.051 35.494 18.400 1.00 0.80 H new HETATM 310 N SEP A 21 -27.385 36.007 19.270 1.00 0.74 N HETATM 311 CA SEP A 21 -28.771 35.936 18.692 1.00 0.68 C HETATM 312 CB SEP A 21 -28.681 36.642 17.335 1.00 0.69 C HETATM 313 OG SEP A 21 -29.770 37.568 17.205 1.00 0.79 O HETATM 314 C SEP A 21 -29.233 34.478 18.523 1.00 0.56 C HETATM 315 O SEP A 21 -29.175 33.913 17.446 1.00 0.48 O HETATM 316 P SEP A 21 -31.289 37.040 17.105 1.00 0.73 P HETATM 317 O1P SEP A 21 -31.381 36.104 15.963 1.00 0.70 O HETATM 318 O2P SEP A 21 -31.717 36.600 18.452 1.00 0.88 O HETATM 319 O3P SEP A 21 -32.102 38.378 16.731 1.00 1.02 O HETATM 0 HB3 SEP A 21 -27.730 37.168 17.249 1.00 0.69 H new HETATM 0 HB2 SEP A 21 -28.714 35.909 16.529 1.00 0.69 H new HETATM 0 HA SEP A 21 -29.502 36.408 19.348 1.00 0.68 H new ATOM 325 N LYS A 22 -29.705 33.874 19.583 1.00 0.62 N ATOM 326 CA LYS A 22 -30.183 32.447 19.503 1.00 0.59 C ATOM 327 C LYS A 22 -31.630 32.357 18.982 1.00 0.51 C ATOM 328 O LYS A 22 -32.411 31.545 19.445 1.00 0.62 O ATOM 329 CB LYS A 22 -30.088 31.870 20.936 1.00 0.78 C ATOM 330 CG LYS A 22 -30.465 32.905 22.024 1.00 0.87 C ATOM 331 CD LYS A 22 -31.806 33.590 21.711 1.00 0.82 C ATOM 332 CE LYS A 22 -32.966 32.740 22.243 1.00 0.92 C ATOM 333 NZ LYS A 22 -33.942 32.656 21.115 1.00 0.84 N ATOM 0 H LYS A 22 -29.783 34.302 20.505 1.00 0.62 H new ATOM 0 HA LYS A 22 -29.569 31.882 18.801 1.00 0.59 H new ATOM 0 HB2 LYS A 22 -30.747 31.005 21.019 1.00 0.78 H new ATOM 0 HB3 LYS A 22 -29.073 31.516 21.114 1.00 0.78 H new ATOM 0 HG2 LYS A 22 -30.526 32.410 22.993 1.00 0.87 H new ATOM 0 HG3 LYS A 22 -29.680 33.657 22.099 1.00 0.87 H new ATOM 0 HD2 LYS A 22 -31.832 34.581 22.165 1.00 0.82 H new ATOM 0 HD3 LYS A 22 -31.910 33.729 20.635 1.00 0.82 H new ATOM 0 HE2 LYS A 22 -32.623 31.749 22.541 1.00 0.92 H new ATOM 0 HE3 LYS A 22 -33.419 33.199 23.122 1.00 0.92 H new ATOM 0 HZ1 LYS A 22 -34.848 32.285 21.466 1.00 0.84 H new ATOM 0 HZ2 LYS A 22 -34.089 33.603 20.712 1.00 0.84 H new ATOM 0 HZ3 LYS A 22 -33.569 32.021 20.380 1.00 0.84 H new ATOM 347 N THR A 23 -32.000 33.179 18.034 1.00 0.39 N ATOM 348 CA THR A 23 -33.406 33.134 17.511 1.00 0.40 C ATOM 349 C THR A 23 -33.452 32.989 15.978 1.00 0.33 C ATOM 350 O THR A 23 -34.453 32.572 15.429 1.00 0.41 O ATOM 351 CB THR A 23 -34.018 34.470 17.940 1.00 0.56 C ATOM 352 OG1 THR A 23 -33.954 34.589 19.357 1.00 0.66 O ATOM 353 CG2 THR A 23 -35.477 34.534 17.490 1.00 0.72 C ATOM 0 H THR A 23 -31.396 33.877 17.599 1.00 0.39 H new ATOM 0 HA THR A 23 -33.947 32.272 17.902 1.00 0.40 H new ATOM 0 HB THR A 23 -33.461 35.286 17.480 1.00 0.56 H new ATOM 0 HG1 THR A 23 -33.247 35.223 19.600 1.00 0.66 H new ATOM 0 HG21 THR A 23 -35.911 35.486 17.796 1.00 0.72 H new ATOM 0 HG22 THR A 23 -35.527 34.445 16.405 1.00 0.72 H new ATOM 0 HG23 THR A 23 -36.035 33.717 17.947 1.00 0.72 H new ATOM 361 N CYS A 24 -32.396 33.340 15.284 1.00 0.28 N ATOM 362 CA CYS A 24 -32.403 33.232 13.788 1.00 0.32 C ATOM 363 C CYS A 24 -32.770 31.812 13.331 1.00 0.33 C ATOM 364 O CYS A 24 -33.558 31.636 12.422 1.00 0.47 O ATOM 365 CB CYS A 24 -30.978 33.576 13.359 1.00 0.33 C ATOM 366 SG CYS A 24 -30.875 35.337 12.954 1.00 0.57 S ATOM 0 H CYS A 24 -31.530 33.696 15.687 1.00 0.28 H new ATOM 0 HA CYS A 24 -33.144 33.897 13.344 1.00 0.32 H new ATOM 0 HB2 CYS A 24 -30.278 33.335 14.159 1.00 0.33 H new ATOM 0 HB3 CYS A 24 -30.693 32.976 12.495 1.00 0.33 H new ATOM 0 HG CYS A 24 -31.050 36.041 14.033 1.00 0.57 H new ATOM 372 N LEU A 25 -32.202 30.803 13.946 1.00 0.31 N ATOM 373 CA LEU A 25 -32.516 29.395 13.539 1.00 0.39 C ATOM 374 C LEU A 25 -34.017 29.124 13.673 1.00 0.47 C ATOM 375 O LEU A 25 -34.748 29.105 12.701 1.00 0.52 O ATOM 376 CB LEU A 25 -31.742 28.507 14.521 1.00 0.47 C ATOM 377 CG LEU A 25 -30.317 28.287 14.018 1.00 0.50 C ATOM 378 CD1 LEU A 25 -29.448 27.782 15.168 1.00 0.63 C ATOM 379 CD2 LEU A 25 -30.327 27.249 12.899 1.00 0.52 C ATOM 0 H LEU A 25 -31.535 30.892 14.712 1.00 0.31 H new ATOM 0 HA LEU A 25 -32.240 29.205 12.502 1.00 0.39 H new ATOM 0 HB2 LEU A 25 -31.720 28.973 15.506 1.00 0.47 H new ATOM 0 HB3 LEU A 25 -32.248 27.548 14.633 1.00 0.47 H new ATOM 0 HG LEU A 25 -29.915 29.227 13.639 1.00 0.50 H new ATOM 0 HD11 LEU A 25 -28.430 27.624 14.812 1.00 0.63 H new ATOM 0 HD12 LEU A 25 -29.442 28.520 15.970 1.00 0.63 H new ATOM 0 HD13 LEU A 25 -29.851 26.841 15.543 1.00 0.63 H new ATOM 0 HD21 LEU A 25 -29.310 27.092 12.540 1.00 0.52 H new ATOM 0 HD22 LEU A 25 -30.727 26.309 13.278 1.00 0.52 H new ATOM 0 HD23 LEU A 25 -30.951 27.604 12.079 1.00 0.52 H new ATOM 391 N LYS A 26 -34.458 28.923 14.890 1.00 0.54 N ATOM 392 CA LYS A 26 -35.898 28.654 15.189 1.00 0.65 C ATOM 393 C LYS A 26 -36.509 27.601 14.239 1.00 0.65 C ATOM 394 O LYS A 26 -36.509 26.422 14.538 1.00 0.78 O ATOM 395 CB LYS A 26 -36.591 30.012 15.041 1.00 0.70 C ATOM 396 CG LYS A 26 -36.868 30.603 16.426 1.00 0.86 C ATOM 397 CD LYS A 26 -38.063 31.558 16.344 1.00 1.06 C ATOM 398 CE LYS A 26 -39.367 30.752 16.301 1.00 1.09 C ATOM 399 NZ LYS A 26 -40.065 31.204 15.062 1.00 1.34 N ATOM 0 H LYS A 26 -33.858 28.935 15.715 1.00 0.54 H new ATOM 0 HA LYS A 26 -36.024 28.233 16.187 1.00 0.65 H new ATOM 0 HB2 LYS A 26 -35.963 30.691 14.464 1.00 0.70 H new ATOM 0 HB3 LYS A 26 -37.525 29.897 14.491 1.00 0.70 H new ATOM 0 HG2 LYS A 26 -37.075 29.805 17.139 1.00 0.86 H new ATOM 0 HG3 LYS A 26 -35.988 31.134 16.789 1.00 0.86 H new ATOM 0 HD2 LYS A 26 -38.066 32.227 17.205 1.00 1.06 H new ATOM 0 HD3 LYS A 26 -37.981 32.183 15.455 1.00 1.06 H new ATOM 0 HE2 LYS A 26 -39.167 29.681 16.272 1.00 1.09 H new ATOM 0 HE3 LYS A 26 -39.975 30.939 17.186 1.00 1.09 H new ATOM 0 HZ1 LYS A 26 -40.846 30.552 14.846 1.00 1.34 H new ATOM 0 HZ2 LYS A 26 -40.443 32.162 15.206 1.00 1.34 H new ATOM 0 HZ3 LYS A 26 -39.393 31.213 14.269 1.00 1.34 H new ATOM 413 N GLU A 27 -37.038 28.020 13.114 1.00 0.62 N ATOM 414 CA GLU A 27 -37.667 27.055 12.152 1.00 0.66 C ATOM 415 C GLU A 27 -36.651 26.017 11.653 1.00 0.59 C ATOM 416 O GLU A 27 -36.946 24.840 11.586 1.00 0.68 O ATOM 417 CB GLU A 27 -38.159 27.919 10.986 1.00 0.74 C ATOM 418 CG GLU A 27 -39.315 28.817 11.451 1.00 0.87 C ATOM 419 CD GLU A 27 -38.804 30.243 11.676 1.00 0.82 C ATOM 420 OE1 GLU A 27 -38.400 30.866 10.709 1.00 0.86 O ATOM 421 OE2 GLU A 27 -38.823 30.683 12.813 1.00 0.97 O ATOM 0 H GLU A 27 -37.062 28.996 12.818 1.00 0.62 H new ATOM 0 HA GLU A 27 -38.472 26.492 12.624 1.00 0.66 H new ATOM 0 HB2 GLU A 27 -37.341 28.532 10.606 1.00 0.74 H new ATOM 0 HB3 GLU A 27 -38.489 27.283 10.165 1.00 0.74 H new ATOM 0 HG2 GLU A 27 -40.109 28.819 10.705 1.00 0.87 H new ATOM 0 HG3 GLU A 27 -39.745 28.425 12.373 1.00 0.87 H new ATOM 428 N GLU A 28 -35.466 26.442 11.294 1.00 0.50 N ATOM 429 CA GLU A 28 -34.442 25.472 10.788 1.00 0.47 C ATOM 430 C GLU A 28 -33.707 24.780 11.954 1.00 0.48 C ATOM 431 O GLU A 28 -33.397 23.605 11.878 1.00 0.53 O ATOM 432 CB GLU A 28 -33.484 26.311 9.928 1.00 0.45 C ATOM 433 CG GLU A 28 -32.582 27.170 10.821 1.00 0.45 C ATOM 434 CD GLU A 28 -32.048 28.365 10.032 1.00 0.45 C ATOM 435 OE1 GLU A 28 -32.707 29.391 10.034 1.00 0.51 O ATOM 436 OE2 GLU A 28 -30.988 28.235 9.442 1.00 0.53 O ATOM 0 H GLU A 28 -35.162 27.415 11.328 1.00 0.50 H new ATOM 0 HA GLU A 28 -34.893 24.666 10.210 1.00 0.47 H new ATOM 0 HB2 GLU A 28 -32.874 25.656 9.306 1.00 0.45 H new ATOM 0 HB3 GLU A 28 -34.054 26.950 9.254 1.00 0.45 H new ATOM 0 HG2 GLU A 28 -33.142 27.518 11.689 1.00 0.45 H new ATOM 0 HG3 GLU A 28 -31.752 26.571 11.196 1.00 0.45 H new ATOM 443 N MET A 29 -33.441 25.496 13.031 1.00 0.48 N ATOM 444 CA MET A 29 -32.739 24.892 14.218 1.00 0.53 C ATOM 445 C MET A 29 -31.321 24.403 13.858 1.00 0.51 C ATOM 446 O MET A 29 -30.963 24.292 12.700 1.00 0.52 O ATOM 447 CB MET A 29 -33.623 23.717 14.652 1.00 0.62 C ATOM 448 CG MET A 29 -33.698 23.660 16.180 1.00 0.80 C ATOM 449 SD MET A 29 -34.229 22.008 16.697 1.00 1.51 S ATOM 450 CE MET A 29 -36.013 22.302 16.604 1.00 1.68 C ATOM 0 H MET A 29 -33.683 26.481 13.137 1.00 0.48 H new ATOM 0 HA MET A 29 -32.606 25.626 15.013 1.00 0.53 H new ATOM 0 HB2 MET A 29 -34.623 23.829 14.234 1.00 0.62 H new ATOM 0 HB3 MET A 29 -33.218 22.783 14.264 1.00 0.62 H new ATOM 0 HG2 MET A 29 -32.724 23.892 16.611 1.00 0.80 H new ATOM 0 HG3 MET A 29 -34.397 24.410 16.549 1.00 0.80 H new ATOM 0 HE1 MET A 29 -36.547 21.395 16.888 1.00 1.68 H new ATOM 0 HE2 MET A 29 -36.284 23.110 17.283 1.00 1.68 H new ATOM 0 HE3 MET A 29 -36.284 22.578 15.585 1.00 1.68 H new ATOM 460 N ALA A 30 -30.520 24.108 14.865 1.00 0.55 N ATOM 461 CA ALA A 30 -29.115 23.614 14.644 1.00 0.59 C ATOM 462 C ALA A 30 -28.228 24.705 14.016 1.00 0.54 C ATOM 463 O ALA A 30 -27.611 25.438 14.771 1.00 0.65 O ATOM 464 CB ALA A 30 -29.249 22.397 13.720 1.00 0.65 C ATOM 465 OXT ALA A 30 -28.172 24.790 12.799 1.00 0.50 O ATOM 0 H ALA A 30 -30.787 24.191 15.846 1.00 0.55 H new ATOM 0 HA ALA A 30 -28.631 23.349 15.584 1.00 0.59 H new ATOM 0 HB1 ALA A 30 -28.261 21.985 13.516 1.00 0.65 H new ATOM 0 HB2 ALA A 30 -29.866 21.639 14.203 1.00 0.65 H new ATOM 0 HB3 ALA A 30 -29.716 22.701 12.783 1.00 0.65 H new TER 471 ALA A 30