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 3 SER OG : rot -138:sc= 0.0323 USER MOD Set 1.2: A 6 CYS SG : rot 180:sc= 0.0329 USER MOD Single : A 1 MET CE :methyl -174:sc= 0 (180deg=-0.0865) USER MOD Single : A 1 MET N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 4 SER OG : rot 180:sc= 0 USER MOD Single : A 8 SER OG : rot -49:sc= 0.306 USER MOD Single : A 9 SER OG : rot 180:sc= 0 USER MOD Single : A 10 TYR OH : rot 30:sc= -1.09 USER MOD Single : A 14 LYS NZ :NH3+ 178:sc= 0 (180deg=-0.00407) USER MOD Single : A 17 ASN : amide:sc= -0.617 K(o=-0.62,f=-5.7!) USER MOD Single : A 18 LYS NZ :NH3+ 161:sc= 2.45 (180deg=2.22) USER MOD Single : A 22 LYS NZ :NH3+ 180:sc= 0 (180deg=0) 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+ 142:sc= 1.77 (180deg=0.612) USER MOD Single : A 29 MET CE :methyl -128:sc= -0.277 (180deg=-2.64!) USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 1 -16.460 22.059 -8.297 1.00 2.36 N ATOM 2 CA MET A 1 -15.803 21.417 -7.118 1.00 2.04 C ATOM 3 C MET A 1 -16.621 21.679 -5.846 1.00 1.71 C ATOM 4 O MET A 1 -17.141 22.761 -5.649 1.00 1.78 O ATOM 5 CB MET A 1 -14.423 22.078 -7.019 1.00 2.00 C ATOM 6 CG MET A 1 -13.530 21.276 -6.068 1.00 2.33 C ATOM 7 SD MET A 1 -13.628 21.986 -4.406 1.00 2.64 S ATOM 8 CE MET A 1 -13.172 20.492 -3.492 1.00 3.16 C ATOM 0 H1 MET A 1 -15.897 21.874 -9.152 1.00 2.36 H new ATOM 0 H2 MET A 1 -17.415 21.665 -8.420 1.00 2.36 H new ATOM 0 H3 MET A 1 -16.527 23.085 -8.141 1.00 2.36 H new ATOM 0 HA MET A 1 -15.727 20.335 -7.228 1.00 2.04 H new ATOM 0 HB2 MET A 1 -13.963 22.131 -8.006 1.00 2.00 H new ATOM 0 HB3 MET A 1 -14.525 23.102 -6.660 1.00 2.00 H new ATOM 0 HG2 MET A 1 -13.846 20.233 -6.049 1.00 2.33 H new ATOM 0 HG3 MET A 1 -12.499 21.291 -6.421 1.00 2.33 H new ATOM 0 HE1 MET A 1 -13.272 20.675 -2.422 1.00 3.16 H new ATOM 0 HE2 MET A 1 -13.829 19.673 -3.783 1.00 3.16 H new ATOM 0 HE3 MET A 1 -12.139 20.227 -3.719 1.00 3.16 H new ATOM 20 N ILE A 2 -16.735 20.699 -4.985 1.00 1.49 N ATOM 21 CA ILE A 2 -17.518 20.888 -3.724 1.00 1.26 C ATOM 22 C ILE A 2 -16.609 20.677 -2.504 1.00 0.86 C ATOM 23 O ILE A 2 -15.974 19.648 -2.363 1.00 0.84 O ATOM 24 CB ILE A 2 -18.621 19.820 -3.771 1.00 1.40 C ATOM 25 CG1 ILE A 2 -19.595 20.129 -4.918 1.00 1.84 C ATOM 26 CG2 ILE A 2 -19.386 19.801 -2.441 1.00 1.24 C ATOM 27 CD1 ILE A 2 -20.268 21.487 -4.690 1.00 2.00 C ATOM 0 H ILE A 2 -16.319 19.775 -5.101 1.00 1.49 H new ATOM 0 HA ILE A 2 -17.934 21.892 -3.641 1.00 1.26 H new ATOM 0 HB ILE A 2 -18.164 18.845 -3.937 1.00 1.40 H new ATOM 0 HG12 ILE A 2 -19.060 20.135 -5.868 1.00 1.84 H new ATOM 0 HG13 ILE A 2 -20.351 19.347 -4.983 1.00 1.84 H new ATOM 0 HG21 ILE A 2 -20.167 19.041 -2.481 1.00 1.24 H new ATOM 0 HG22 ILE A 2 -18.697 19.571 -1.628 1.00 1.24 H new ATOM 0 HG23 ILE A 2 -19.838 20.777 -2.267 1.00 1.24 H new ATOM 0 HD11 ILE A 2 -20.956 21.694 -5.510 1.00 2.00 H new ATOM 0 HD12 ILE A 2 -20.819 21.467 -3.750 1.00 2.00 H new ATOM 0 HD13 ILE A 2 -19.508 22.267 -4.648 1.00 2.00 H new ATOM 39 N SER A 3 -16.545 21.644 -1.623 1.00 0.79 N ATOM 40 CA SER A 3 -15.679 21.502 -0.411 1.00 0.64 C ATOM 41 C SER A 3 -16.543 21.319 0.841 1.00 0.58 C ATOM 42 O SER A 3 -17.414 22.120 1.126 1.00 0.76 O ATOM 43 CB SER A 3 -14.886 22.806 -0.328 1.00 0.97 C ATOM 44 OG SER A 3 -14.126 22.817 0.875 1.00 1.30 O ATOM 0 H SER A 3 -17.054 22.525 -1.690 1.00 0.79 H new ATOM 0 HA SER A 3 -15.025 20.633 -0.476 1.00 0.64 H new ATOM 0 HB2 SER A 3 -14.226 22.899 -1.190 1.00 0.97 H new ATOM 0 HB3 SER A 3 -15.564 23.660 -0.352 1.00 0.97 H new ATOM 0 HG SER A 3 -14.174 23.706 1.284 1.00 1.30 H new ATOM 50 N SER A 4 -16.304 20.273 1.593 1.00 0.48 N ATOM 51 CA SER A 4 -17.107 20.038 2.836 1.00 0.50 C ATOM 52 C SER A 4 -16.351 20.540 4.074 1.00 0.55 C ATOM 53 O SER A 4 -16.554 20.055 5.172 1.00 0.65 O ATOM 54 CB SER A 4 -17.299 18.521 2.903 1.00 0.59 C ATOM 55 OG SER A 4 -18.386 18.148 2.065 1.00 0.67 O ATOM 0 H SER A 4 -15.589 19.572 1.401 1.00 0.48 H new ATOM 0 HA SER A 4 -18.057 20.572 2.814 1.00 0.50 H new ATOM 0 HB2 SER A 4 -16.389 18.013 2.585 1.00 0.59 H new ATOM 0 HB3 SER A 4 -17.494 18.212 3.930 1.00 0.59 H new ATOM 0 HG SER A 4 -18.511 17.177 2.104 1.00 0.67 H new ATOM 61 N VAL A 5 -15.485 21.507 3.906 1.00 0.56 N ATOM 62 CA VAL A 5 -14.716 22.047 5.073 1.00 0.67 C ATOM 63 C VAL A 5 -14.824 23.579 5.116 1.00 0.72 C ATOM 64 O VAL A 5 -13.976 24.260 5.661 1.00 0.85 O ATOM 65 CB VAL A 5 -13.265 21.608 4.831 1.00 0.73 C ATOM 66 CG1 VAL A 5 -12.450 21.803 6.111 1.00 0.87 C ATOM 67 CG2 VAL A 5 -13.222 20.126 4.437 1.00 0.71 C ATOM 0 H VAL A 5 -15.276 21.948 3.010 1.00 0.56 H new ATOM 0 HA VAL A 5 -15.095 21.679 6.026 1.00 0.67 H new ATOM 0 HB VAL A 5 -12.845 22.211 4.026 1.00 0.73 H new ATOM 0 HG11 VAL A 5 -11.420 21.491 5.938 1.00 0.87 H new ATOM 0 HG12 VAL A 5 -12.467 22.855 6.397 1.00 0.87 H new ATOM 0 HG13 VAL A 5 -12.881 21.202 6.912 1.00 0.87 H new ATOM 0 HG21 VAL A 5 -12.188 19.824 4.268 1.00 0.71 H new ATOM 0 HG22 VAL A 5 -13.649 19.524 5.239 1.00 0.71 H new ATOM 0 HG23 VAL A 5 -13.798 19.975 3.524 1.00 0.71 H new ATOM 77 N CYS A 6 -15.868 24.122 4.545 1.00 0.66 N ATOM 78 CA CYS A 6 -16.052 25.608 4.542 1.00 0.73 C ATOM 79 C CYS A 6 -17.455 25.976 5.042 1.00 0.69 C ATOM 80 O CYS A 6 -17.609 26.584 6.084 1.00 0.75 O ATOM 81 CB CYS A 6 -15.877 26.030 3.081 1.00 0.76 C ATOM 82 SG CYS A 6 -14.116 26.038 2.658 1.00 0.88 S ATOM 0 H CYS A 6 -16.607 23.598 4.077 1.00 0.66 H new ATOM 0 HA CYS A 6 -15.341 26.108 5.200 1.00 0.73 H new ATOM 0 HB2 CYS A 6 -16.415 25.344 2.427 1.00 0.76 H new ATOM 0 HB3 CYS A 6 -16.304 27.021 2.924 1.00 0.76 H new ATOM 0 HG CYS A 6 -13.970 26.394 1.416 1.00 0.88 H new ATOM 88 N VAL A 7 -18.479 25.616 4.302 1.00 0.61 N ATOM 89 CA VAL A 7 -19.872 25.949 4.731 1.00 0.58 C ATOM 90 C VAL A 7 -20.238 25.204 6.021 1.00 0.56 C ATOM 91 O VAL A 7 -19.649 24.195 6.364 1.00 0.57 O ATOM 92 CB VAL A 7 -20.778 25.513 3.569 1.00 0.58 C ATOM 93 CG1 VAL A 7 -20.672 23.999 3.347 1.00 0.61 C ATOM 94 CG2 VAL A 7 -22.233 25.875 3.884 1.00 0.58 C ATOM 0 H VAL A 7 -18.408 25.107 3.421 1.00 0.61 H new ATOM 0 HA VAL A 7 -19.983 27.012 4.948 1.00 0.58 H new ATOM 0 HB VAL A 7 -20.456 26.030 2.665 1.00 0.58 H new ATOM 0 HG11 VAL A 7 -21.320 23.706 2.521 1.00 0.61 H new ATOM 0 HG12 VAL A 7 -19.641 23.737 3.110 1.00 0.61 H new ATOM 0 HG13 VAL A 7 -20.980 23.476 4.252 1.00 0.61 H new ATOM 0 HG21 VAL A 7 -22.872 25.564 3.058 1.00 0.58 H new ATOM 0 HG22 VAL A 7 -22.545 25.366 4.796 1.00 0.58 H new ATOM 0 HG23 VAL A 7 -22.318 26.953 4.023 1.00 0.58 H new ATOM 104 N SER A 8 -21.216 25.701 6.729 1.00 0.55 N ATOM 105 CA SER A 8 -21.648 25.039 7.998 1.00 0.56 C ATOM 106 C SER A 8 -22.867 24.139 7.742 1.00 0.54 C ATOM 107 O SER A 8 -23.739 24.009 8.582 1.00 0.55 O ATOM 108 CB SER A 8 -22.013 26.192 8.937 1.00 0.58 C ATOM 109 OG SER A 8 -22.208 25.688 10.253 1.00 0.62 O ATOM 0 H SER A 8 -21.738 26.542 6.483 1.00 0.55 H new ATOM 0 HA SER A 8 -20.871 24.401 8.419 1.00 0.56 H new ATOM 0 HB2 SER A 8 -21.221 26.940 8.936 1.00 0.58 H new ATOM 0 HB3 SER A 8 -22.919 26.687 8.588 1.00 0.58 H new ATOM 0 HG SER A 8 -22.808 24.914 10.221 1.00 0.62 H new ATOM 115 N SER A 9 -22.929 23.521 6.580 1.00 0.54 N ATOM 116 CA SER A 9 -24.084 22.623 6.239 1.00 0.55 C ATOM 117 C SER A 9 -25.413 23.376 6.389 1.00 0.51 C ATOM 118 O SER A 9 -26.400 22.840 6.858 1.00 0.52 O ATOM 119 CB SER A 9 -23.996 21.469 7.236 1.00 0.59 C ATOM 120 OG SER A 9 -23.899 20.241 6.525 1.00 0.64 O ATOM 0 H SER A 9 -22.223 23.602 5.849 1.00 0.54 H new ATOM 0 HA SER A 9 -24.042 22.272 5.208 1.00 0.55 H new ATOM 0 HB2 SER A 9 -23.128 21.597 7.883 1.00 0.59 H new ATOM 0 HB3 SER A 9 -24.875 21.461 7.880 1.00 0.59 H new ATOM 0 HG SER A 9 -23.841 19.498 7.162 1.00 0.64 H new ATOM 126 N TYR A 10 -25.433 24.622 5.996 1.00 0.48 N ATOM 127 CA TYR A 10 -26.680 25.438 6.114 1.00 0.44 C ATOM 128 C TYR A 10 -26.805 26.444 4.956 1.00 0.45 C ATOM 129 O TYR A 10 -26.235 26.256 3.896 1.00 0.51 O ATOM 130 CB TYR A 10 -26.556 26.139 7.479 1.00 0.41 C ATOM 131 CG TYR A 10 -25.441 27.176 7.511 1.00 0.44 C ATOM 132 CD1 TYR A 10 -24.597 27.392 6.408 1.00 0.47 C ATOM 133 CD2 TYR A 10 -25.261 27.929 8.674 1.00 0.51 C ATOM 134 CE1 TYR A 10 -23.589 28.355 6.475 1.00 0.50 C ATOM 135 CE2 TYR A 10 -24.250 28.889 8.740 1.00 0.56 C ATOM 136 CZ TYR A 10 -23.414 29.103 7.640 1.00 0.52 C ATOM 137 OH TYR A 10 -22.417 30.055 7.703 1.00 0.58 O ATOM 0 H TYR A 10 -24.634 25.114 5.595 1.00 0.48 H new ATOM 0 HA TYR A 10 -27.582 24.829 6.054 1.00 0.44 H new ATOM 0 HB2 TYR A 10 -27.502 26.622 7.721 1.00 0.41 H new ATOM 0 HB3 TYR A 10 -26.373 25.391 8.251 1.00 0.41 H new ATOM 0 HD1 TYR A 10 -24.729 26.812 5.507 1.00 0.47 H new ATOM 0 HD2 TYR A 10 -25.906 27.768 9.525 1.00 0.51 H new ATOM 0 HE1 TYR A 10 -22.944 28.521 5.625 1.00 0.50 H new ATOM 0 HE2 TYR A 10 -24.113 29.467 9.642 1.00 0.56 H new ATOM 0 HH TYR A 10 -22.257 30.421 6.808 1.00 0.58 H new ATOM 147 N ARG A 11 -27.552 27.503 5.147 1.00 0.43 N ATOM 148 CA ARG A 11 -27.718 28.519 4.059 1.00 0.47 C ATOM 149 C ARG A 11 -26.864 29.769 4.324 1.00 0.49 C ATOM 150 O ARG A 11 -26.568 30.522 3.416 1.00 0.55 O ATOM 151 CB ARG A 11 -29.208 28.872 4.069 1.00 0.46 C ATOM 152 CG ARG A 11 -30.033 27.652 3.642 1.00 0.46 C ATOM 153 CD ARG A 11 -29.736 27.305 2.178 1.00 0.54 C ATOM 154 NE ARG A 11 -28.806 26.136 2.239 1.00 0.56 N ATOM 155 CZ ARG A 11 -29.218 24.952 1.887 1.00 0.61 C ATOM 156 NH1 ARG A 11 -29.527 24.714 0.645 1.00 0.77 N ATOM 157 NH2 ARG A 11 -29.317 24.008 2.777 1.00 0.57 N ATOM 0 H ARG A 11 -28.055 27.709 6.010 1.00 0.43 H new ATOM 0 HA ARG A 11 -27.391 28.130 3.095 1.00 0.47 H new ATOM 0 HB2 ARG A 11 -29.508 29.195 5.066 1.00 0.46 H new ATOM 0 HB3 ARG A 11 -29.398 29.706 3.393 1.00 0.46 H new ATOM 0 HG2 ARG A 11 -29.797 26.801 4.281 1.00 0.46 H new ATOM 0 HG3 ARG A 11 -31.096 27.859 3.767 1.00 0.46 H new ATOM 0 HD2 ARG A 11 -30.649 27.055 1.638 1.00 0.54 H new ATOM 0 HD3 ARG A 11 -29.279 28.147 1.658 1.00 0.54 H new ATOM 0 HE ARG A 11 -27.846 26.266 2.557 1.00 0.56 H new ATOM 0 HH11 ARG A 11 -29.446 25.455 -0.052 1.00 0.77 H new ATOM 0 HH12 ARG A 11 -29.850 23.787 0.368 1.00 0.77 H new ATOM 0 HH21 ARG A 11 -29.072 24.196 3.749 1.00 0.57 H new ATOM 0 HH22 ARG A 11 -29.640 23.080 2.503 1.00 0.57 H new ATOM 171 N GLY A 12 -26.465 30.003 5.551 1.00 0.46 N ATOM 172 CA GLY A 12 -25.635 31.207 5.849 1.00 0.49 C ATOM 173 C GLY A 12 -25.695 31.530 7.341 1.00 0.44 C ATOM 174 O GLY A 12 -26.743 31.471 7.961 1.00 0.39 O ATOM 0 H GLY A 12 -26.679 29.413 6.355 1.00 0.46 H new ATOM 0 HA2 GLY A 12 -24.602 31.030 5.549 1.00 0.49 H new ATOM 0 HA3 GLY A 12 -25.994 32.058 5.270 1.00 0.49 H new ATOM 178 N ARG A 13 -24.575 31.882 7.917 1.00 0.46 N ATOM 179 CA ARG A 13 -24.539 32.232 9.374 1.00 0.41 C ATOM 180 C ARG A 13 -25.480 33.410 9.664 1.00 0.39 C ATOM 181 O ARG A 13 -25.881 33.624 10.792 1.00 0.36 O ATOM 182 CB ARG A 13 -23.086 32.631 9.663 1.00 0.51 C ATOM 183 CG ARG A 13 -22.328 31.437 10.246 1.00 0.54 C ATOM 184 CD ARG A 13 -22.393 31.480 11.774 1.00 0.70 C ATOM 185 NE ARG A 13 -20.982 31.303 12.216 1.00 1.02 N ATOM 186 CZ ARG A 13 -20.604 30.184 12.766 1.00 1.31 C ATOM 187 NH1 ARG A 13 -20.418 29.128 12.028 1.00 1.72 N ATOM 188 NH2 ARG A 13 -20.415 30.124 14.053 1.00 1.54 N ATOM 0 H ARG A 13 -23.676 31.943 7.439 1.00 0.46 H new ATOM 0 HA ARG A 13 -24.864 31.399 9.998 1.00 0.41 H new ATOM 0 HB2 ARG A 13 -22.602 32.968 8.746 1.00 0.51 H new ATOM 0 HB3 ARG A 13 -23.061 33.466 10.363 1.00 0.51 H new ATOM 0 HG2 ARG A 13 -22.761 30.506 9.880 1.00 0.54 H new ATOM 0 HG3 ARG A 13 -21.289 31.457 9.916 1.00 0.54 H new ATOM 0 HD2 ARG A 13 -22.803 32.426 12.127 1.00 0.70 H new ATOM 0 HD3 ARG A 13 -23.033 30.690 12.166 1.00 0.70 H new ATOM 0 HE ARG A 13 -20.310 32.060 12.088 1.00 1.02 H new ATOM 0 HH11 ARG A 13 -20.568 29.177 11.020 1.00 1.72 H new ATOM 0 HH12 ARG A 13 -20.122 28.251 12.457 1.00 1.72 H new ATOM 0 HH21 ARG A 13 -20.563 30.952 14.629 1.00 1.54 H new ATOM 0 HH22 ARG A 13 -20.119 29.249 14.485 1.00 1.54 H new ATOM 202 N LYS A 14 -25.844 34.165 8.647 1.00 0.46 N ATOM 203 CA LYS A 14 -26.773 35.321 8.849 1.00 0.50 C ATOM 204 C LYS A 14 -28.000 34.843 9.617 1.00 0.43 C ATOM 205 O LYS A 14 -28.383 35.405 10.628 1.00 0.45 O ATOM 206 CB LYS A 14 -27.186 35.782 7.439 1.00 0.58 C ATOM 207 CG LYS A 14 -25.969 35.921 6.505 1.00 0.65 C ATOM 208 CD LYS A 14 -24.780 36.541 7.249 1.00 0.67 C ATOM 209 CE LYS A 14 -24.665 38.027 6.894 1.00 1.02 C ATOM 210 NZ LYS A 14 -25.453 38.742 7.940 1.00 1.22 N ATOM 0 H LYS A 14 -25.534 34.026 7.685 1.00 0.46 H new ATOM 0 HA LYS A 14 -26.308 36.130 9.412 1.00 0.50 H new ATOM 0 HB2 LYS A 14 -27.891 35.067 7.014 1.00 0.58 H new ATOM 0 HB3 LYS A 14 -27.704 36.739 7.506 1.00 0.58 H new ATOM 0 HG2 LYS A 14 -25.690 34.942 6.116 1.00 0.65 H new ATOM 0 HG3 LYS A 14 -26.231 36.542 5.648 1.00 0.65 H new ATOM 0 HD2 LYS A 14 -24.911 36.424 8.325 1.00 0.67 H new ATOM 0 HD3 LYS A 14 -23.860 36.021 6.981 1.00 0.67 H new ATOM 0 HE2 LYS A 14 -23.625 38.352 6.894 1.00 1.02 H new ATOM 0 HE3 LYS A 14 -25.061 38.226 5.898 1.00 1.02 H new ATOM 0 HZ1 LYS A 14 -25.391 39.768 7.781 1.00 1.22 H new ATOM 0 HZ2 LYS A 14 -26.448 38.443 7.890 1.00 1.22 H new ATOM 0 HZ3 LYS A 14 -25.070 38.514 8.880 1.00 1.22 H new HETATM 224 N SEP A 15 -28.591 33.785 9.145 1.00 0.37 N HETATM 225 CA SEP A 15 -29.788 33.213 9.830 1.00 0.33 C HETATM 226 CB SEP A 15 -30.662 32.636 8.714 1.00 0.34 C HETATM 227 OG SEP A 15 -31.092 33.698 7.854 1.00 0.44 O HETATM 228 C SEP A 15 -29.346 32.118 10.807 1.00 0.27 C HETATM 229 O SEP A 15 -29.721 32.133 11.962 1.00 0.28 O HETATM 230 P SEP A 15 -32.396 34.571 8.218 1.00 0.62 P HETATM 231 O1P SEP A 15 -32.294 34.987 9.634 1.00 0.77 O HETATM 232 O2P SEP A 15 -32.577 35.591 7.162 1.00 0.82 O HETATM 233 O3P SEP A 15 -33.587 33.497 8.090 1.00 0.63 O HETATM 0 HB3 SEP A 15 -30.102 31.895 8.144 1.00 0.34 H new HETATM 0 HB2 SEP A 15 -31.525 32.125 9.140 1.00 0.34 H new HETATM 0 HA SEP A 15 -30.334 33.958 10.409 1.00 0.33 H new HETATM 0 H SEP A 15 -28.509 33.729 8.130 1.00 0.37 H new ATOM 239 N GLY A 16 -28.539 31.180 10.349 1.00 0.27 N ATOM 240 CA GLY A 16 -28.046 30.077 11.241 1.00 0.25 C ATOM 241 C GLY A 16 -27.691 30.635 12.625 1.00 0.24 C ATOM 242 O GLY A 16 -26.939 31.585 12.741 1.00 0.32 O ATOM 0 H GLY A 16 -28.200 31.134 9.388 1.00 0.27 H new ATOM 0 HA2 GLY A 16 -28.811 29.307 11.337 1.00 0.25 H new ATOM 0 HA3 GLY A 16 -27.171 29.603 10.796 1.00 0.25 H new ATOM 246 N ASN A 17 -28.246 30.058 13.667 1.00 0.23 N ATOM 247 CA ASN A 17 -27.972 30.547 15.060 1.00 0.23 C ATOM 248 C ASN A 17 -26.473 30.827 15.271 1.00 0.31 C ATOM 249 O ASN A 17 -25.630 29.981 15.034 1.00 0.44 O ATOM 250 CB ASN A 17 -28.436 29.408 15.976 1.00 0.33 C ATOM 251 CG ASN A 17 -28.452 29.888 17.427 1.00 0.34 C ATOM 252 OD1 ASN A 17 -29.481 30.277 17.937 1.00 0.42 O ATOM 253 ND2 ASN A 17 -27.349 29.877 18.121 1.00 0.49 N ATOM 0 H ASN A 17 -28.882 29.263 13.612 1.00 0.23 H new ATOM 0 HA ASN A 17 -28.489 31.485 15.264 1.00 0.23 H new ATOM 0 HB2 ASN A 17 -29.431 29.075 15.682 1.00 0.33 H new ATOM 0 HB3 ASN A 17 -27.770 28.551 15.873 1.00 0.33 H new ATOM 0 HD21 ASN A 17 -27.353 30.195 19.090 1.00 0.49 H new ATOM 0 HD22 ASN A 17 -26.482 29.550 17.695 1.00 0.49 H new ATOM 260 N LYS A 18 -26.150 32.012 15.721 1.00 0.32 N ATOM 261 CA LYS A 18 -24.719 32.376 15.963 1.00 0.44 C ATOM 262 C LYS A 18 -24.440 32.397 17.473 1.00 0.41 C ATOM 263 O LYS A 18 -25.351 32.240 18.267 1.00 0.35 O ATOM 264 CB LYS A 18 -24.575 33.791 15.382 1.00 0.53 C ATOM 265 CG LYS A 18 -24.829 33.777 13.869 1.00 0.60 C ATOM 266 CD LYS A 18 -25.671 35.000 13.481 1.00 0.63 C ATOM 267 CE LYS A 18 -27.107 34.828 13.990 1.00 0.48 C ATOM 268 NZ LYS A 18 -27.820 34.082 12.912 1.00 0.39 N ATOM 0 H LYS A 18 -26.821 32.750 15.933 1.00 0.32 H new ATOM 0 HA LYS A 18 -24.023 31.670 15.510 1.00 0.44 H new ATOM 0 HB2 LYS A 18 -25.280 34.464 15.869 1.00 0.53 H new ATOM 0 HB3 LYS A 18 -23.575 34.175 15.586 1.00 0.53 H new ATOM 0 HG2 LYS A 18 -23.882 33.788 13.330 1.00 0.60 H new ATOM 0 HG3 LYS A 18 -25.346 32.861 13.585 1.00 0.60 H new ATOM 0 HD2 LYS A 18 -25.232 35.904 13.904 1.00 0.63 H new ATOM 0 HD3 LYS A 18 -25.672 35.123 12.398 1.00 0.63 H new ATOM 0 HE2 LYS A 18 -27.128 34.276 14.930 1.00 0.48 H new ATOM 0 HE3 LYS A 18 -27.577 35.794 14.177 1.00 0.48 H new ATOM 0 HZ1 LYS A 18 -28.683 33.651 13.301 1.00 0.39 H new ATOM 0 HZ2 LYS A 18 -28.075 34.738 12.146 1.00 0.39 H new ATOM 0 HZ3 LYS A 18 -27.199 33.336 12.537 1.00 0.39 H new ATOM 282 N PRO A 19 -23.191 32.613 17.827 1.00 0.50 N ATOM 283 CA PRO A 19 -22.880 32.673 19.282 1.00 0.50 C ATOM 284 C PRO A 19 -23.638 33.834 19.977 1.00 0.45 C ATOM 285 O PRO A 19 -23.908 33.755 21.160 1.00 0.51 O ATOM 286 CB PRO A 19 -21.353 32.795 19.341 1.00 0.62 C ATOM 287 CG PRO A 19 -20.950 33.328 18.014 1.00 0.70 C ATOM 288 CD PRO A 19 -21.963 32.814 17.029 1.00 0.67 C ATOM 0 HA PRO A 19 -23.214 31.792 19.830 1.00 0.50 H new ATOM 0 HB2 PRO A 19 -21.043 33.464 20.144 1.00 0.62 H new ATOM 0 HB3 PRO A 19 -20.888 31.828 19.534 1.00 0.62 H new ATOM 0 HG2 PRO A 19 -20.933 34.418 18.021 1.00 0.70 H new ATOM 0 HG3 PRO A 19 -19.946 32.995 17.749 1.00 0.70 H new ATOM 0 HD2 PRO A 19 -22.128 33.527 16.221 1.00 0.67 H new ATOM 0 HD3 PRO A 19 -21.632 31.883 16.570 1.00 0.67 H new ATOM 296 N PRO A 20 -24.020 34.841 19.210 1.00 0.46 N ATOM 297 CA PRO A 20 -24.825 35.944 19.811 1.00 0.58 C ATOM 298 C PRO A 20 -26.193 35.991 19.116 1.00 0.59 C ATOM 299 O PRO A 20 -26.362 35.456 18.034 1.00 0.49 O ATOM 300 CB PRO A 20 -24.030 37.211 19.517 1.00 0.72 C ATOM 301 CG PRO A 20 -23.237 36.869 18.315 1.00 0.71 C ATOM 302 CD PRO A 20 -22.906 35.413 18.438 1.00 0.56 C ATOM 0 HA PRO A 20 -24.998 35.819 20.880 1.00 0.58 H new ATOM 0 HB2 PRO A 20 -24.688 38.060 19.332 1.00 0.72 H new ATOM 0 HB3 PRO A 20 -23.387 37.482 20.355 1.00 0.72 H new ATOM 0 HG2 PRO A 20 -23.804 37.064 17.405 1.00 0.71 H new ATOM 0 HG3 PRO A 20 -22.330 37.472 18.261 1.00 0.71 H new ATOM 0 HD2 PRO A 20 -22.820 34.942 17.459 1.00 0.56 H new ATOM 0 HD3 PRO A 20 -21.954 35.265 18.948 1.00 0.56 H new HETATM 310 N SEP A 21 -27.167 36.623 19.724 1.00 0.75 N HETATM 311 CA SEP A 21 -28.530 36.697 19.101 1.00 0.80 C HETATM 312 CB SEP A 21 -28.369 37.620 17.886 1.00 0.89 C HETATM 313 OG SEP A 21 -29.616 37.710 17.182 1.00 1.09 O HETATM 314 C SEP A 21 -28.996 35.292 18.674 1.00 0.63 C HETATM 315 O SEP A 21 -29.374 35.067 17.538 1.00 0.55 O HETATM 316 P SEP A 21 -30.689 38.851 17.555 1.00 1.01 P HETATM 317 O1P SEP A 21 -31.131 38.631 18.950 1.00 1.28 O HETATM 318 O2P SEP A 21 -30.128 40.161 17.155 1.00 1.94 O HETATM 319 O3P SEP A 21 -31.918 38.509 16.575 1.00 1.14 O HETATM 0 HB3 SEP A 21 -28.050 38.611 18.209 1.00 0.89 H new HETATM 0 HB2 SEP A 21 -27.593 37.235 17.224 1.00 0.89 H new HETATM 0 HA SEP A 21 -29.282 37.077 19.793 1.00 0.80 H new ATOM 325 N LYS A 22 -28.959 34.345 19.583 1.00 0.62 N ATOM 326 CA LYS A 22 -29.387 32.948 19.248 1.00 0.51 C ATOM 327 C LYS A 22 -30.913 32.884 19.056 1.00 0.48 C ATOM 328 O LYS A 22 -31.640 32.357 19.879 1.00 0.55 O ATOM 329 CB LYS A 22 -28.932 32.086 20.439 1.00 0.62 C ATOM 330 CG LYS A 22 -29.613 32.550 21.734 1.00 0.76 C ATOM 331 CD LYS A 22 -28.604 32.520 22.887 1.00 0.97 C ATOM 332 CE LYS A 22 -28.633 31.143 23.561 1.00 1.20 C ATOM 333 NZ LYS A 22 -27.211 30.854 23.910 1.00 1.38 N ATOM 0 H LYS A 22 -28.650 34.480 20.546 1.00 0.62 H new ATOM 0 HA LYS A 22 -28.948 32.595 18.315 1.00 0.51 H new ATOM 0 HB2 LYS A 22 -29.172 31.040 20.250 1.00 0.62 H new ATOM 0 HB3 LYS A 22 -27.849 32.150 20.548 1.00 0.62 H new ATOM 0 HG2 LYS A 22 -30.006 33.559 21.608 1.00 0.76 H new ATOM 0 HG3 LYS A 22 -30.460 31.904 21.963 1.00 0.76 H new ATOM 0 HD2 LYS A 22 -27.602 32.732 22.513 1.00 0.97 H new ATOM 0 HD3 LYS A 22 -28.843 33.297 23.613 1.00 0.97 H new ATOM 0 HE2 LYS A 22 -29.264 31.152 24.450 1.00 1.20 H new ATOM 0 HE3 LYS A 22 -29.037 30.384 22.891 1.00 1.20 H new ATOM 0 HZ1 LYS A 22 -27.150 29.926 24.376 1.00 1.38 H new ATOM 0 HZ2 LYS A 22 -26.636 30.845 23.044 1.00 1.38 H new ATOM 0 HZ3 LYS A 22 -26.855 31.589 24.554 1.00 1.38 H new ATOM 347 N THR A 23 -31.396 33.435 17.972 1.00 0.43 N ATOM 348 CA THR A 23 -32.870 33.431 17.709 1.00 0.44 C ATOM 349 C THR A 23 -33.183 32.901 16.300 1.00 0.34 C ATOM 350 O THR A 23 -34.187 32.250 16.092 1.00 0.38 O ATOM 351 CB THR A 23 -33.294 34.901 17.833 1.00 0.53 C ATOM 352 OG1 THR A 23 -33.071 35.350 19.163 1.00 0.72 O ATOM 353 CG2 THR A 23 -34.779 35.042 17.497 1.00 0.53 C ATOM 0 H THR A 23 -30.832 33.890 17.254 1.00 0.43 H new ATOM 0 HA THR A 23 -33.402 32.782 18.405 1.00 0.44 H new ATOM 0 HB THR A 23 -32.706 35.502 17.139 1.00 0.53 H new ATOM 0 HG1 THR A 23 -33.340 36.289 19.241 1.00 0.72 H new ATOM 0 HG21 THR A 23 -35.075 36.087 17.587 1.00 0.53 H new ATOM 0 HG22 THR A 23 -34.955 34.701 16.477 1.00 0.53 H new ATOM 0 HG23 THR A 23 -35.367 34.438 18.188 1.00 0.53 H new ATOM 361 N CYS A 24 -32.342 33.182 15.331 1.00 0.29 N ATOM 362 CA CYS A 24 -32.606 32.701 13.938 1.00 0.30 C ATOM 363 C CYS A 24 -31.889 31.373 13.674 1.00 0.25 C ATOM 364 O CYS A 24 -31.012 30.971 14.419 1.00 0.24 O ATOM 365 CB CYS A 24 -32.038 33.793 13.029 1.00 0.40 C ATOM 366 SG CYS A 24 -33.166 35.209 13.005 1.00 0.49 S ATOM 0 H CYS A 24 -31.485 33.723 15.446 1.00 0.29 H new ATOM 0 HA CYS A 24 -33.668 32.525 13.766 1.00 0.30 H new ATOM 0 HB2 CYS A 24 -31.056 34.103 13.386 1.00 0.40 H new ATOM 0 HB3 CYS A 24 -31.902 33.406 12.019 1.00 0.40 H new ATOM 0 HG CYS A 24 -32.682 36.137 12.234 1.00 0.49 H new ATOM 372 N LEU A 25 -32.253 30.691 12.616 1.00 0.25 N ATOM 373 CA LEU A 25 -31.596 29.395 12.294 1.00 0.25 C ATOM 374 C LEU A 25 -31.307 29.293 10.794 1.00 0.28 C ATOM 375 O LEU A 25 -31.398 30.255 10.060 1.00 0.31 O ATOM 376 CB LEU A 25 -32.607 28.325 12.701 1.00 0.27 C ATOM 377 CG LEU A 25 -32.604 28.160 14.219 1.00 0.28 C ATOM 378 CD1 LEU A 25 -33.782 27.283 14.634 1.00 0.33 C ATOM 379 CD2 LEU A 25 -31.297 27.496 14.655 1.00 0.30 C ATOM 0 H LEU A 25 -32.980 30.981 11.962 1.00 0.25 H new ATOM 0 HA LEU A 25 -30.643 29.287 12.812 1.00 0.25 H new ATOM 0 HB2 LEU A 25 -33.603 28.604 12.359 1.00 0.27 H new ATOM 0 HB3 LEU A 25 -32.360 27.377 12.223 1.00 0.27 H new ATOM 0 HG LEU A 25 -32.692 29.137 14.693 1.00 0.28 H new ATOM 0 HD11 LEU A 25 -33.783 27.163 15.717 1.00 0.33 H new ATOM 0 HD12 LEU A 25 -34.714 27.753 14.320 1.00 0.33 H new ATOM 0 HD13 LEU A 25 -33.692 26.305 14.161 1.00 0.33 H new ATOM 0 HD21 LEU A 25 -31.293 27.377 15.739 1.00 0.30 H new ATOM 0 HD22 LEU A 25 -31.211 26.518 14.182 1.00 0.30 H new ATOM 0 HD23 LEU A 25 -30.455 28.119 14.355 1.00 0.30 H new ATOM 391 N LYS A 26 -30.957 28.122 10.344 1.00 0.30 N ATOM 392 CA LYS A 26 -30.656 27.923 8.897 1.00 0.35 C ATOM 393 C LYS A 26 -31.947 27.627 8.105 1.00 0.37 C ATOM 394 O LYS A 26 -33.015 28.095 8.451 1.00 0.45 O ATOM 395 CB LYS A 26 -29.679 26.735 8.863 1.00 0.36 C ATOM 396 CG LYS A 26 -30.405 25.433 9.237 1.00 0.36 C ATOM 397 CD LYS A 26 -29.394 24.409 9.765 1.00 0.43 C ATOM 398 CE LYS A 26 -28.633 23.779 8.593 1.00 0.53 C ATOM 399 NZ LYS A 26 -29.414 22.563 8.217 1.00 0.57 N ATOM 0 H LYS A 26 -30.865 27.286 10.921 1.00 0.30 H new ATOM 0 HA LYS A 26 -30.225 28.810 8.432 1.00 0.35 H new ATOM 0 HB2 LYS A 26 -29.243 26.643 7.868 1.00 0.36 H new ATOM 0 HB3 LYS A 26 -28.857 26.912 9.556 1.00 0.36 H new ATOM 0 HG2 LYS A 26 -31.163 25.633 9.994 1.00 0.36 H new ATOM 0 HG3 LYS A 26 -30.923 25.031 8.366 1.00 0.36 H new ATOM 0 HD2 LYS A 26 -28.695 24.893 10.447 1.00 0.43 H new ATOM 0 HD3 LYS A 26 -29.910 23.635 10.334 1.00 0.43 H new ATOM 0 HE2 LYS A 26 -28.559 24.472 7.755 1.00 0.53 H new ATOM 0 HE3 LYS A 26 -27.615 23.518 8.881 1.00 0.53 H new ATOM 0 HZ1 LYS A 26 -29.411 22.454 7.183 1.00 0.57 H new ATOM 0 HZ2 LYS A 26 -28.982 21.724 8.655 1.00 0.57 H new ATOM 0 HZ3 LYS A 26 -30.394 22.663 8.551 1.00 0.57 H new ATOM 413 N GLU A 27 -31.849 26.864 7.042 1.00 0.37 N ATOM 414 CA GLU A 27 -33.053 26.531 6.205 1.00 0.43 C ATOM 415 C GLU A 27 -34.223 25.992 7.055 1.00 0.45 C ATOM 416 O GLU A 27 -35.372 26.120 6.674 1.00 0.51 O ATOM 417 CB GLU A 27 -32.567 25.462 5.212 1.00 0.47 C ATOM 418 CG GLU A 27 -31.912 24.291 5.966 1.00 0.47 C ATOM 419 CD GLU A 27 -30.388 24.342 5.806 1.00 0.49 C ATOM 420 OE1 GLU A 27 -29.819 25.405 6.003 1.00 0.47 O ATOM 421 OE2 GLU A 27 -29.810 23.315 5.496 1.00 0.58 O ATOM 0 H GLU A 27 -30.976 26.451 6.712 1.00 0.37 H new ATOM 0 HA GLU A 27 -33.440 27.420 5.706 1.00 0.43 H new ATOM 0 HB2 GLU A 27 -33.406 25.098 4.620 1.00 0.47 H new ATOM 0 HB3 GLU A 27 -31.852 25.901 4.516 1.00 0.47 H new ATOM 0 HG2 GLU A 27 -32.175 24.337 7.023 1.00 0.47 H new ATOM 0 HG3 GLU A 27 -32.293 23.344 5.583 1.00 0.47 H new ATOM 428 N GLU A 28 -33.953 25.395 8.196 1.00 0.44 N ATOM 429 CA GLU A 28 -35.064 24.863 9.049 1.00 0.50 C ATOM 430 C GLU A 28 -35.960 26.013 9.536 1.00 0.53 C ATOM 431 O GLU A 28 -37.132 26.069 9.218 1.00 0.62 O ATOM 432 CB GLU A 28 -34.377 24.174 10.234 1.00 0.51 C ATOM 433 CG GLU A 28 -34.040 22.723 9.865 1.00 0.53 C ATOM 434 CD GLU A 28 -32.523 22.559 9.769 1.00 0.53 C ATOM 435 OE1 GLU A 28 -31.907 22.304 10.788 1.00 0.63 O ATOM 436 OE2 GLU A 28 -32.001 22.695 8.674 1.00 0.55 O ATOM 0 H GLU A 28 -33.015 25.255 8.570 1.00 0.44 H new ATOM 0 HA GLU A 28 -35.704 24.173 8.500 1.00 0.50 H new ATOM 0 HB2 GLU A 28 -33.468 24.712 10.502 1.00 0.51 H new ATOM 0 HB3 GLU A 28 -35.029 24.195 11.107 1.00 0.51 H new ATOM 0 HG2 GLU A 28 -34.443 22.043 10.616 1.00 0.53 H new ATOM 0 HG3 GLU A 28 -34.505 22.461 8.915 1.00 0.53 H new ATOM 443 N MET A 29 -35.414 26.931 10.298 1.00 0.51 N ATOM 444 CA MET A 29 -36.231 28.080 10.798 1.00 0.58 C ATOM 445 C MET A 29 -35.548 29.408 10.441 1.00 0.55 C ATOM 446 O MET A 29 -34.336 29.506 10.429 1.00 0.51 O ATOM 447 CB MET A 29 -36.293 27.891 12.315 1.00 0.62 C ATOM 448 CG MET A 29 -37.441 28.725 12.891 1.00 0.62 C ATOM 449 SD MET A 29 -37.111 29.083 14.634 1.00 1.42 S ATOM 450 CE MET A 29 -35.863 30.368 14.371 1.00 2.21 C ATOM 0 H MET A 29 -34.438 26.933 10.595 1.00 0.51 H new ATOM 0 HA MET A 29 -37.226 28.108 10.353 1.00 0.58 H new ATOM 0 HB2 MET A 29 -36.440 26.838 12.555 1.00 0.62 H new ATOM 0 HB3 MET A 29 -35.348 28.192 12.768 1.00 0.62 H new ATOM 0 HG2 MET A 29 -37.546 29.654 12.331 1.00 0.62 H new ATOM 0 HG3 MET A 29 -38.383 28.185 12.792 1.00 0.62 H new ATOM 0 HE1 MET A 29 -34.970 30.132 14.950 1.00 2.21 H new ATOM 0 HE2 MET A 29 -35.607 30.416 13.312 1.00 2.21 H new ATOM 0 HE3 MET A 29 -36.259 31.331 14.692 1.00 2.21 H new ATOM 460 N ALA A 30 -36.319 30.426 10.149 1.00 0.65 N ATOM 461 CA ALA A 30 -35.718 31.752 9.790 1.00 0.68 C ATOM 462 C ALA A 30 -34.916 32.323 10.970 1.00 0.69 C ATOM 463 O ALA A 30 -35.493 32.502 12.032 1.00 0.81 O ATOM 464 CB ALA A 30 -36.910 32.654 9.458 1.00 0.86 C ATOM 465 OXT ALA A 30 -33.734 32.568 10.789 1.00 0.70 O ATOM 0 H ALA A 30 -37.339 30.398 10.143 1.00 0.65 H new ATOM 0 HA ALA A 30 -35.023 31.671 8.954 1.00 0.68 H new ATOM 0 HB1 ALA A 30 -36.551 33.646 9.185 1.00 0.86 H new ATOM 0 HB2 ALA A 30 -37.468 32.228 8.624 1.00 0.86 H new ATOM 0 HB3 ALA A 30 -37.561 32.731 10.329 1.00 0.86 H new TER 471 ALA A 30