USER MOD reduce.3.24.130724 H: found=0, std=0, add=230, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 229 hydrogens (0 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 Single : A 1 GLY N :NH3+ -178:sc= 1.19 (180deg=1.12) USER MOD Single : A 2 SER OG : rot 180:sc= 0 USER MOD Single : A 5 MET CE :methyl 175:sc= 0 (180deg=-0.0281) USER MOD Single : A 6 LYS NZ :NH3+ 167:sc= 0 (180deg=-0.15) USER MOD Single : A 8 TYR OH : rot 180:sc= 0 USER MOD Single : A 12 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 16 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 18 SER OG : rot 152:sc= 0.849 USER MOD Single : A 19 GLN : amide:sc= 0.431 K(o=0.43,f=-0.19) USER MOD Single : A 21 TYR OH : rot 180:sc= 0 USER MOD Single : A 24 LYS NZ :NH3+ -140:sc= 0.497 (180deg=-0.349) USER MOD Single : A 25 HIS : no HD1:sc= -0.0361 X(o=-0.036,f=-0.016) USER MOD Single : A 27 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 11.533 25.693 28.867 1.00 0.00 N ATOM 2 CA GLY A 1 11.640 25.742 30.334 1.00 0.00 C ATOM 3 C GLY A 1 12.187 27.073 30.804 1.00 0.00 C ATOM 4 O GLY A 1 12.199 28.037 30.039 1.00 0.00 O ATOM 0 H1 GLY A 1 11.124 24.781 28.579 1.00 0.00 H new ATOM 0 H2 GLY A 1 10.921 26.467 28.537 1.00 0.00 H new ATOM 0 H3 GLY A 1 12.479 25.796 28.446 1.00 0.00 H new ATOM 0 HA2 GLY A 1 10.659 25.573 30.778 1.00 0.00 H new ATOM 0 HA3 GLY A 1 12.289 24.938 30.680 1.00 0.00 H new ATOM 10 N SER A 2 12.650 27.140 32.052 1.00 0.00 N ATOM 11 CA SER A 2 13.310 28.319 32.645 1.00 0.00 C ATOM 12 C SER A 2 14.628 28.010 33.378 1.00 0.00 C ATOM 13 O SER A 2 15.357 28.946 33.723 1.00 0.00 O ATOM 14 CB SER A 2 12.339 29.092 33.552 1.00 0.00 C ATOM 15 OG SER A 2 12.063 28.388 34.750 1.00 0.00 O ATOM 0 H SER A 2 12.578 26.358 32.702 1.00 0.00 H new ATOM 0 HA SER A 2 13.593 28.950 31.802 1.00 0.00 H new ATOM 0 HB2 SER A 2 12.765 30.066 33.793 1.00 0.00 H new ATOM 0 HB3 SER A 2 11.408 29.275 33.015 1.00 0.00 H new ATOM 0 HG SER A 2 11.444 28.911 35.301 1.00 0.00 H new ATOM 21 N GLY A 3 14.978 26.728 33.549 1.00 0.00 N ATOM 22 CA GLY A 3 16.312 26.283 33.963 1.00 0.00 C ATOM 23 C GLY A 3 16.581 24.807 33.656 1.00 0.00 C ATOM 24 O GLY A 3 15.655 24.039 33.387 1.00 0.00 O ATOM 0 H GLY A 3 14.327 25.957 33.400 1.00 0.00 H new ATOM 0 HA2 GLY A 3 17.063 26.894 33.462 1.00 0.00 H new ATOM 0 HA3 GLY A 3 16.427 26.451 35.034 1.00 0.00 H new ATOM 28 N CYS A 4 17.851 24.403 33.706 1.00 0.00 N ATOM 29 CA CYS A 4 18.286 23.006 33.669 1.00 0.00 C ATOM 30 C CYS A 4 19.230 22.731 34.860 1.00 0.00 C ATOM 31 O CYS A 4 18.774 22.331 35.933 1.00 0.00 O ATOM 32 CB CYS A 4 18.865 22.669 32.282 1.00 0.00 C ATOM 33 SG CYS A 4 18.913 20.890 31.949 1.00 0.00 S ATOM 0 H CYS A 4 18.629 25.059 33.775 1.00 0.00 H new ATOM 0 HA CYS A 4 17.444 22.325 33.796 1.00 0.00 H new ATOM 0 HB2 CYS A 4 18.266 23.161 31.515 1.00 0.00 H new ATOM 0 HB3 CYS A 4 19.874 23.074 32.207 1.00 0.00 H new ATOM 38 N MET A 5 20.520 23.060 34.719 1.00 0.00 N ATOM 39 CA MET A 5 21.451 23.327 35.822 1.00 0.00 C ATOM 40 C MET A 5 22.383 24.472 35.402 1.00 0.00 C ATOM 41 O MET A 5 22.972 24.420 34.316 1.00 0.00 O ATOM 42 CB MET A 5 22.290 22.089 36.182 1.00 0.00 C ATOM 43 CG MET A 5 21.494 21.003 36.911 1.00 0.00 C ATOM 44 SD MET A 5 22.511 19.648 37.560 1.00 0.00 S ATOM 45 CE MET A 5 23.280 20.440 39.001 1.00 0.00 C ATOM 0 H MET A 5 20.959 23.151 33.803 1.00 0.00 H new ATOM 0 HA MET A 5 20.872 23.596 36.706 1.00 0.00 H new ATOM 0 HB2 MET A 5 22.712 21.668 35.269 1.00 0.00 H new ATOM 0 HB3 MET A 5 23.127 22.397 36.808 1.00 0.00 H new ATOM 0 HG2 MET A 5 20.948 21.460 37.736 1.00 0.00 H new ATOM 0 HG3 MET A 5 20.752 20.591 36.227 1.00 0.00 H new ATOM 0 HE1 MET A 5 23.864 19.703 39.552 1.00 0.00 H new ATOM 0 HE2 MET A 5 23.934 21.246 38.668 1.00 0.00 H new ATOM 0 HE3 MET A 5 22.504 20.847 39.650 1.00 0.00 H new ATOM 55 N LYS A 6 22.556 25.496 36.246 1.00 0.00 N ATOM 56 CA LYS A 6 23.335 26.689 35.878 1.00 0.00 C ATOM 57 C LYS A 6 24.822 26.387 35.693 1.00 0.00 C ATOM 58 O LYS A 6 25.441 26.913 34.774 1.00 0.00 O ATOM 59 CB LYS A 6 23.083 27.825 36.885 1.00 0.00 C ATOM 60 CG LYS A 6 23.446 29.185 36.264 1.00 0.00 C ATOM 61 CD LYS A 6 23.081 30.372 37.168 1.00 0.00 C ATOM 62 CE LYS A 6 24.089 30.653 38.289 1.00 0.00 C ATOM 63 NZ LYS A 6 25.392 31.109 37.754 1.00 0.00 N ATOM 0 H LYS A 6 22.168 25.524 37.189 1.00 0.00 H new ATOM 0 HA LYS A 6 22.986 27.026 34.902 1.00 0.00 H new ATOM 0 HB2 LYS A 6 22.036 27.825 37.188 1.00 0.00 H new ATOM 0 HB3 LYS A 6 23.675 27.660 37.785 1.00 0.00 H new ATOM 0 HG2 LYS A 6 24.516 29.209 36.055 1.00 0.00 H new ATOM 0 HG3 LYS A 6 22.932 29.291 35.309 1.00 0.00 H new ATOM 0 HD2 LYS A 6 22.985 31.266 36.551 1.00 0.00 H new ATOM 0 HD3 LYS A 6 22.104 30.186 37.614 1.00 0.00 H new ATOM 0 HE2 LYS A 6 23.685 31.412 38.959 1.00 0.00 H new ATOM 0 HE3 LYS A 6 24.235 29.750 38.881 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 25.969 31.496 38.528 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 25.889 30.305 37.320 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 25.234 31.846 37.038 1.00 0.00 H new ATOM 77 N GLU A 7 25.374 25.465 36.479 1.00 0.00 N ATOM 78 CA GLU A 7 26.781 25.046 36.380 1.00 0.00 C ATOM 79 C GLU A 7 27.083 24.245 35.111 1.00 0.00 C ATOM 80 O GLU A 7 28.182 24.339 34.558 1.00 0.00 O ATOM 81 CB GLU A 7 27.119 24.174 37.587 1.00 0.00 C ATOM 82 CG GLU A 7 27.114 25.016 38.872 1.00 0.00 C ATOM 83 CD GLU A 7 27.107 24.141 40.115 1.00 0.00 C ATOM 84 OE1 GLU A 7 28.179 23.607 40.488 1.00 0.00 O ATOM 85 OE2 GLU A 7 26.035 24.007 40.754 1.00 0.00 O ATOM 0 H GLU A 7 24.856 24.980 37.212 1.00 0.00 H new ATOM 0 HA GLU A 7 27.384 25.954 36.348 1.00 0.00 H new ATOM 0 HB2 GLU A 7 26.395 23.363 37.673 1.00 0.00 H new ATOM 0 HB3 GLU A 7 28.098 23.714 37.449 1.00 0.00 H new ATOM 0 HG2 GLU A 7 27.991 25.663 38.887 1.00 0.00 H new ATOM 0 HG3 GLU A 7 26.239 25.665 38.879 1.00 0.00 H new ATOM 92 N TYR A 8 26.100 23.493 34.610 1.00 0.00 N ATOM 93 CA TYR A 8 26.174 22.852 33.302 1.00 0.00 C ATOM 94 C TYR A 8 26.162 23.925 32.210 1.00 0.00 C ATOM 95 O TYR A 8 27.086 24.016 31.405 1.00 0.00 O ATOM 96 CB TYR A 8 25.012 21.861 33.169 1.00 0.00 C ATOM 97 CG TYR A 8 24.942 21.168 31.828 1.00 0.00 C ATOM 98 CD1 TYR A 8 25.844 20.130 31.544 1.00 0.00 C ATOM 99 CD2 TYR A 8 23.973 21.547 30.878 1.00 0.00 C ATOM 100 CE1 TYR A 8 25.761 19.449 30.313 1.00 0.00 C ATOM 101 CE2 TYR A 8 23.891 20.871 29.642 1.00 0.00 C ATOM 102 CZ TYR A 8 24.782 19.811 29.362 1.00 0.00 C ATOM 103 OH TYR A 8 24.709 19.136 28.182 1.00 0.00 O ATOM 0 H TYR A 8 25.227 23.313 35.106 1.00 0.00 H new ATOM 0 HA TYR A 8 27.102 22.291 33.192 1.00 0.00 H new ATOM 0 HB2 TYR A 8 25.100 21.107 33.951 1.00 0.00 H new ATOM 0 HB3 TYR A 8 24.075 22.391 33.341 1.00 0.00 H new ATOM 0 HD1 TYR A 8 26.598 19.855 32.266 1.00 0.00 H new ATOM 0 HD2 TYR A 8 23.292 22.356 31.096 1.00 0.00 H new ATOM 0 HE1 TYR A 8 26.450 18.646 30.096 1.00 0.00 H new ATOM 0 HE2 TYR A 8 23.150 21.163 28.913 1.00 0.00 H new ATOM 0 HH TYR A 8 23.982 19.506 27.638 1.00 0.00 H new ATOM 113 N CYS A 9 25.169 24.813 32.238 1.00 0.00 N ATOM 114 CA CYS A 9 24.983 25.827 31.206 1.00 0.00 C ATOM 115 C CYS A 9 26.113 26.863 31.129 1.00 0.00 C ATOM 116 O CYS A 9 26.522 27.211 30.024 1.00 0.00 O ATOM 117 CB CYS A 9 23.608 26.457 31.424 1.00 0.00 C ATOM 118 SG CYS A 9 22.253 25.324 31.010 1.00 0.00 S ATOM 0 H CYS A 9 24.470 24.848 32.980 1.00 0.00 H new ATOM 0 HA CYS A 9 25.027 25.348 30.228 1.00 0.00 H new ATOM 0 HB2 CYS A 9 23.514 26.766 32.465 1.00 0.00 H new ATOM 0 HB3 CYS A 9 23.524 27.357 30.816 1.00 0.00 H new ATOM 123 N ALA A 10 26.664 27.309 32.261 1.00 0.00 N ATOM 124 CA ALA A 10 27.819 28.211 32.305 1.00 0.00 C ATOM 125 C ALA A 10 29.151 27.519 31.961 1.00 0.00 C ATOM 126 O ALA A 10 30.122 28.185 31.598 1.00 0.00 O ATOM 127 CB ALA A 10 27.854 28.886 33.681 1.00 0.00 C ATOM 0 H ALA A 10 26.316 27.051 33.185 1.00 0.00 H new ATOM 0 HA ALA A 10 27.698 28.965 31.527 1.00 0.00 H new ATOM 0 HB1 ALA A 10 28.708 29.562 33.733 1.00 0.00 H new ATOM 0 HB2 ALA A 10 26.934 29.451 33.833 1.00 0.00 H new ATOM 0 HB3 ALA A 10 27.945 28.126 34.457 1.00 0.00 H new ATOM 133 N GLY A 11 29.202 26.186 32.052 1.00 0.00 N ATOM 134 CA GLY A 11 30.356 25.391 31.637 1.00 0.00 C ATOM 135 C GLY A 11 30.372 25.132 30.130 1.00 0.00 C ATOM 136 O GLY A 11 31.375 25.412 29.474 1.00 0.00 O ATOM 0 H GLY A 11 28.434 25.625 32.420 1.00 0.00 H new ATOM 0 HA2 GLY A 11 31.272 25.907 31.924 1.00 0.00 H new ATOM 0 HA3 GLY A 11 30.347 24.438 32.167 1.00 0.00 H new ATOM 140 N GLN A 12 29.249 24.663 29.572 1.00 0.00 N ATOM 141 CA GLN A 12 29.110 24.258 28.161 1.00 0.00 C ATOM 142 C GLN A 12 28.815 25.420 27.189 1.00 0.00 C ATOM 143 O GLN A 12 28.983 25.267 25.980 1.00 0.00 O ATOM 144 CB GLN A 12 27.989 23.206 28.032 1.00 0.00 C ATOM 145 CG GLN A 12 28.120 21.978 28.946 1.00 0.00 C ATOM 146 CD GLN A 12 29.360 21.135 28.679 1.00 0.00 C ATOM 147 OE1 GLN A 12 30.454 21.434 29.146 1.00 0.00 O ATOM 148 NE2 GLN A 12 29.246 20.052 27.945 1.00 0.00 N ATOM 0 H GLN A 12 28.385 24.550 30.102 1.00 0.00 H new ATOM 0 HA GLN A 12 30.080 23.851 27.874 1.00 0.00 H new ATOM 0 HB2 GLN A 12 27.035 23.691 28.240 1.00 0.00 H new ATOM 0 HB3 GLN A 12 27.954 22.864 26.998 1.00 0.00 H new ATOM 0 HG2 GLN A 12 28.136 22.311 29.984 1.00 0.00 H new ATOM 0 HG3 GLN A 12 27.235 21.353 28.826 1.00 0.00 H new ATOM 0 HE21 GLN A 12 28.340 19.795 27.552 1.00 0.00 H new ATOM 0 HE22 GLN A 12 30.063 19.468 27.768 1.00 0.00 H new ATOM 157 N CYS A 13 28.349 26.567 27.689 1.00 0.00 N ATOM 158 CA CYS A 13 27.895 27.704 26.880 1.00 0.00 C ATOM 159 C CYS A 13 28.356 29.050 27.475 1.00 0.00 C ATOM 160 O CYS A 13 28.511 29.175 28.693 1.00 0.00 O ATOM 161 CB CYS A 13 26.367 27.619 26.777 1.00 0.00 C ATOM 162 SG CYS A 13 25.622 28.356 25.307 1.00 0.00 S ATOM 0 H CYS A 13 28.275 26.736 28.692 1.00 0.00 H new ATOM 0 HA CYS A 13 28.338 27.655 25.885 1.00 0.00 H new ATOM 0 HB2 CYS A 13 26.079 26.568 26.816 1.00 0.00 H new ATOM 0 HB3 CYS A 13 25.938 28.100 27.656 1.00 0.00 H new ATOM 167 N ARG A 14 28.605 30.065 26.635 1.00 0.00 N ATOM 168 CA ARG A 14 29.229 31.342 27.045 1.00 0.00 C ATOM 169 C ARG A 14 28.655 32.568 26.326 1.00 0.00 C ATOM 170 O ARG A 14 28.194 32.476 25.191 1.00 0.00 O ATOM 171 CB ARG A 14 30.754 31.311 26.848 1.00 0.00 C ATOM 172 CG ARG A 14 31.500 30.067 27.379 1.00 0.00 C ATOM 173 CD ARG A 14 31.601 28.959 26.316 1.00 0.00 C ATOM 174 NE ARG A 14 31.884 27.630 26.892 1.00 0.00 N ATOM 175 CZ ARG A 14 32.141 26.532 26.203 1.00 0.00 C ATOM 176 NH1 ARG A 14 32.321 26.531 24.918 1.00 0.00 N ATOM 177 NH2 ARG A 14 32.227 25.381 26.798 1.00 0.00 N ATOM 0 H ARG A 14 28.379 30.027 25.641 1.00 0.00 H new ATOM 0 HA ARG A 14 28.992 31.443 28.104 1.00 0.00 H new ATOM 0 HB2 ARG A 14 30.961 31.401 25.782 1.00 0.00 H new ATOM 0 HB3 ARG A 14 31.177 32.192 27.330 1.00 0.00 H new ATOM 0 HG2 ARG A 14 32.501 30.354 27.700 1.00 0.00 H new ATOM 0 HG3 ARG A 14 30.982 29.681 28.257 1.00 0.00 H new ATOM 0 HD2 ARG A 14 30.667 28.915 25.756 1.00 0.00 H new ATOM 0 HD3 ARG A 14 32.387 29.216 25.606 1.00 0.00 H new ATOM 0 HE ARG A 14 31.881 27.552 27.909 1.00 0.00 H new ATOM 0 HH11 ARG A 14 32.266 27.405 24.395 1.00 0.00 H new ATOM 0 HH12 ARG A 14 32.517 25.656 24.431 1.00 0.00 H new ATOM 0 HH21 ARG A 14 32.096 25.318 27.808 1.00 0.00 H new ATOM 0 HH22 ARG A 14 32.426 24.540 26.256 1.00 0.00 H new ATOM 191 N GLY A 15 28.698 33.717 26.996 1.00 0.00 N ATOM 192 CA GLY A 15 27.836 34.873 26.735 1.00 0.00 C ATOM 193 C GLY A 15 26.548 34.769 27.560 1.00 0.00 C ATOM 194 O GLY A 15 25.994 33.675 27.705 1.00 0.00 O ATOM 0 H GLY A 15 29.354 33.877 27.761 1.00 0.00 H new ATOM 0 HA2 GLY A 15 28.364 35.793 26.985 1.00 0.00 H new ATOM 0 HA3 GLY A 15 27.594 34.923 25.673 1.00 0.00 H new ATOM 198 N LYS A 16 26.068 35.885 28.127 1.00 0.00 N ATOM 199 CA LYS A 16 24.973 35.878 29.121 1.00 0.00 C ATOM 200 C LYS A 16 23.681 35.283 28.555 1.00 0.00 C ATOM 201 O LYS A 16 22.994 34.531 29.248 1.00 0.00 O ATOM 202 CB LYS A 16 24.758 37.307 29.663 1.00 0.00 C ATOM 203 CG LYS A 16 23.657 37.365 30.737 1.00 0.00 C ATOM 204 CD LYS A 16 23.563 38.747 31.393 1.00 0.00 C ATOM 205 CE LYS A 16 22.498 38.771 32.499 1.00 0.00 C ATOM 206 NZ LYS A 16 21.117 38.885 31.966 1.00 0.00 N ATOM 0 H LYS A 16 26.423 36.817 27.914 1.00 0.00 H new ATOM 0 HA LYS A 16 25.264 35.229 29.947 1.00 0.00 H new ATOM 0 HB2 LYS A 16 25.693 37.678 30.084 1.00 0.00 H new ATOM 0 HB3 LYS A 16 24.494 37.970 28.839 1.00 0.00 H new ATOM 0 HG2 LYS A 16 22.697 37.112 30.286 1.00 0.00 H new ATOM 0 HG3 LYS A 16 23.857 36.614 31.501 1.00 0.00 H new ATOM 0 HD2 LYS A 16 24.532 39.019 31.813 1.00 0.00 H new ATOM 0 HD3 LYS A 16 23.322 39.495 30.637 1.00 0.00 H new ATOM 0 HE2 LYS A 16 22.579 37.862 33.094 1.00 0.00 H new ATOM 0 HE3 LYS A 16 22.695 39.609 33.168 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 20.440 38.897 32.755 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 21.027 39.766 31.420 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 20.915 38.073 31.349 1.00 0.00 H new ATOM 220 N VAL A 17 23.373 35.583 27.293 1.00 0.00 N ATOM 221 CA VAL A 17 22.147 35.135 26.619 1.00 0.00 C ATOM 222 C VAL A 17 22.291 33.721 26.057 1.00 0.00 C ATOM 223 O VAL A 17 21.307 32.985 26.005 1.00 0.00 O ATOM 224 CB VAL A 17 21.712 36.152 25.551 1.00 0.00 C ATOM 225 CG1 VAL A 17 20.364 35.786 24.915 1.00 0.00 C ATOM 226 CG2 VAL A 17 21.543 37.536 26.194 1.00 0.00 C ATOM 0 H VAL A 17 23.975 36.153 26.699 1.00 0.00 H new ATOM 0 HA VAL A 17 21.351 35.084 27.362 1.00 0.00 H new ATOM 0 HB VAL A 17 22.486 36.150 24.784 1.00 0.00 H new ATOM 0 HG11 VAL A 17 20.099 36.534 24.167 1.00 0.00 H new ATOM 0 HG12 VAL A 17 20.440 34.808 24.439 1.00 0.00 H new ATOM 0 HG13 VAL A 17 19.594 35.756 25.686 1.00 0.00 H new ATOM 0 HG21 VAL A 17 21.235 38.255 25.435 1.00 0.00 H new ATOM 0 HG22 VAL A 17 20.784 37.484 26.974 1.00 0.00 H new ATOM 0 HG23 VAL A 17 22.490 37.853 26.630 1.00 0.00 H new ATOM 236 N SER A 18 23.511 33.285 25.734 1.00 0.00 N ATOM 237 CA SER A 18 23.837 31.900 25.419 1.00 0.00 C ATOM 238 C SER A 18 23.647 30.996 26.638 1.00 0.00 C ATOM 239 O SER A 18 22.960 29.976 26.561 1.00 0.00 O ATOM 240 CB SER A 18 25.298 31.821 24.978 1.00 0.00 C ATOM 241 OG SER A 18 25.697 32.885 24.138 1.00 0.00 O ATOM 0 H SER A 18 24.319 33.906 25.684 1.00 0.00 H new ATOM 0 HA SER A 18 23.171 31.563 24.625 1.00 0.00 H new ATOM 0 HB2 SER A 18 25.935 31.810 25.862 1.00 0.00 H new ATOM 0 HB3 SER A 18 25.460 30.878 24.456 1.00 0.00 H new ATOM 0 HG SER A 18 26.659 33.042 24.243 1.00 0.00 H new ATOM 247 N GLN A 19 24.200 31.396 27.792 1.00 0.00 N ATOM 248 CA GLN A 19 23.943 30.726 29.073 1.00 0.00 C ATOM 249 C GLN A 19 22.446 30.713 29.428 1.00 0.00 C ATOM 250 O GLN A 19 21.924 29.669 29.827 1.00 0.00 O ATOM 251 CB GLN A 19 24.804 31.380 30.170 1.00 0.00 C ATOM 252 CG GLN A 19 26.274 31.008 29.928 1.00 0.00 C ATOM 253 CD GLN A 19 27.297 31.653 30.857 1.00 0.00 C ATOM 254 OE1 GLN A 19 27.020 32.503 31.698 1.00 0.00 O ATOM 255 NE2 GLN A 19 28.538 31.250 30.713 1.00 0.00 N ATOM 0 H GLN A 19 24.836 32.190 27.863 1.00 0.00 H new ATOM 0 HA GLN A 19 24.230 29.678 28.988 1.00 0.00 H new ATOM 0 HB2 GLN A 19 24.680 32.463 30.152 1.00 0.00 H new ATOM 0 HB3 GLN A 19 24.485 31.039 31.155 1.00 0.00 H new ATOM 0 HG2 GLN A 19 26.371 29.926 30.012 1.00 0.00 H new ATOM 0 HG3 GLN A 19 26.529 31.273 28.902 1.00 0.00 H new ATOM 0 HE21 GLN A 19 28.767 30.544 30.014 1.00 0.00 H new ATOM 0 HE22 GLN A 19 29.273 31.643 31.300 1.00 0.00 H new ATOM 264 N ASP A 20 21.724 31.810 29.178 1.00 0.00 N ATOM 265 CA ASP A 20 20.271 31.864 29.370 1.00 0.00 C ATOM 266 C ASP A 20 19.504 30.937 28.411 1.00 0.00 C ATOM 267 O ASP A 20 18.581 30.262 28.848 1.00 0.00 O ATOM 268 CB ASP A 20 19.774 33.306 29.246 1.00 0.00 C ATOM 269 CG ASP A 20 18.274 33.397 29.505 1.00 0.00 C ATOM 270 OD1 ASP A 20 17.844 33.296 30.674 1.00 0.00 O ATOM 271 OD2 ASP A 20 17.505 33.631 28.544 1.00 0.00 O ATOM 0 H ASP A 20 22.128 32.683 28.838 1.00 0.00 H new ATOM 0 HA ASP A 20 20.069 31.499 30.377 1.00 0.00 H new ATOM 0 HB2 ASP A 20 20.307 33.939 29.955 1.00 0.00 H new ATOM 0 HB3 ASP A 20 19.997 33.686 28.249 1.00 0.00 H new ATOM 276 N TYR A 21 19.899 30.816 27.139 1.00 0.00 N ATOM 277 CA TYR A 21 19.294 29.850 26.205 1.00 0.00 C ATOM 278 C TYR A 21 19.400 28.412 26.734 1.00 0.00 C ATOM 279 O TYR A 21 18.468 27.624 26.590 1.00 0.00 O ATOM 280 CB TYR A 21 19.980 29.949 24.836 1.00 0.00 C ATOM 281 CG TYR A 21 19.257 29.259 23.685 1.00 0.00 C ATOM 282 CD1 TYR A 21 19.334 27.860 23.494 1.00 0.00 C ATOM 283 CD2 TYR A 21 18.528 30.041 22.765 1.00 0.00 C ATOM 284 CE1 TYR A 21 18.722 27.268 22.375 1.00 0.00 C ATOM 285 CE2 TYR A 21 17.911 29.446 21.647 1.00 0.00 C ATOM 286 CZ TYR A 21 18.017 28.055 21.444 1.00 0.00 C ATOM 287 OH TYR A 21 17.471 27.466 20.348 1.00 0.00 O ATOM 0 H TYR A 21 20.642 31.380 26.726 1.00 0.00 H new ATOM 0 HA TYR A 21 18.237 30.097 26.107 1.00 0.00 H new ATOM 0 HB2 TYR A 21 20.101 31.003 24.586 1.00 0.00 H new ATOM 0 HB3 TYR A 21 20.980 29.524 24.919 1.00 0.00 H new ATOM 0 HD1 TYR A 21 19.863 27.246 24.208 1.00 0.00 H new ATOM 0 HD2 TYR A 21 18.442 31.106 22.919 1.00 0.00 H new ATOM 0 HE1 TYR A 21 18.793 26.200 22.228 1.00 0.00 H new ATOM 0 HE2 TYR A 21 17.358 30.054 20.947 1.00 0.00 H new ATOM 0 HH TYR A 21 17.017 28.143 19.804 1.00 0.00 H new ATOM 297 N CYS A 22 20.499 28.076 27.415 1.00 0.00 N ATOM 298 CA CYS A 22 20.668 26.760 28.027 1.00 0.00 C ATOM 299 C CYS A 22 19.805 26.585 29.284 1.00 0.00 C ATOM 300 O CYS A 22 19.280 25.499 29.522 1.00 0.00 O ATOM 301 CB CYS A 22 22.160 26.516 28.246 1.00 0.00 C ATOM 302 SG CYS A 22 22.582 24.940 29.036 1.00 0.00 S ATOM 0 H CYS A 22 21.290 28.705 27.556 1.00 0.00 H new ATOM 0 HA CYS A 22 20.299 25.985 27.355 1.00 0.00 H new ATOM 0 HB2 CYS A 22 22.665 26.566 27.281 1.00 0.00 H new ATOM 0 HB3 CYS A 22 22.558 27.327 28.856 1.00 0.00 H new ATOM 307 N LEU A 23 19.541 27.652 30.036 1.00 0.00 N ATOM 308 CA LEU A 23 18.497 27.652 31.063 1.00 0.00 C ATOM 309 C LEU A 23 17.102 27.438 30.438 1.00 0.00 C ATOM 310 O LEU A 23 16.342 26.587 30.901 1.00 0.00 O ATOM 311 CB LEU A 23 18.618 28.963 31.866 1.00 0.00 C ATOM 312 CG LEU A 23 19.445 28.840 33.160 1.00 0.00 C ATOM 313 CD1 LEU A 23 20.826 28.213 32.972 1.00 0.00 C ATOM 314 CD2 LEU A 23 19.654 30.224 33.769 1.00 0.00 C ATOM 0 H LEU A 23 20.041 28.537 29.953 1.00 0.00 H new ATOM 0 HA LEU A 23 18.629 26.817 31.751 1.00 0.00 H new ATOM 0 HB2 LEU A 23 19.071 29.724 31.230 1.00 0.00 H new ATOM 0 HB3 LEU A 23 17.618 29.313 32.120 1.00 0.00 H new ATOM 0 HG LEU A 23 18.867 28.179 33.807 1.00 0.00 H new ATOM 0 HD11 LEU A 23 21.338 28.166 33.933 1.00 0.00 H new ATOM 0 HD12 LEU A 23 20.717 27.206 32.569 1.00 0.00 H new ATOM 0 HD13 LEU A 23 21.410 28.819 32.280 1.00 0.00 H new ATOM 0 HD21 LEU A 23 20.239 30.134 34.684 1.00 0.00 H new ATOM 0 HD22 LEU A 23 20.186 30.857 33.059 1.00 0.00 H new ATOM 0 HD23 LEU A 23 18.686 30.670 33.999 1.00 0.00 H new ATOM 326 N LYS A 24 16.781 28.122 29.333 1.00 0.00 N ATOM 327 CA LYS A 24 15.502 27.980 28.614 1.00 0.00 C ATOM 328 C LYS A 24 15.295 26.586 27.985 1.00 0.00 C ATOM 329 O LYS A 24 14.162 26.107 27.984 1.00 0.00 O ATOM 330 CB LYS A 24 15.375 29.083 27.541 1.00 0.00 C ATOM 331 CG LYS A 24 15.352 30.540 28.049 1.00 0.00 C ATOM 332 CD LYS A 24 14.125 30.886 28.901 1.00 0.00 C ATOM 333 CE LYS A 24 13.987 32.399 29.146 1.00 0.00 C ATOM 334 NZ LYS A 24 15.063 32.947 30.010 1.00 0.00 N ATOM 0 H LYS A 24 17.410 28.801 28.904 1.00 0.00 H new ATOM 0 HA LYS A 24 14.714 28.092 29.358 1.00 0.00 H new ATOM 0 HB2 LYS A 24 16.206 28.978 26.844 1.00 0.00 H new ATOM 0 HB3 LYS A 24 14.461 28.905 26.975 1.00 0.00 H new ATOM 0 HG2 LYS A 24 16.252 30.723 28.636 1.00 0.00 H new ATOM 0 HG3 LYS A 24 15.388 31.213 27.192 1.00 0.00 H new ATOM 0 HD2 LYS A 24 13.227 30.518 28.405 1.00 0.00 H new ATOM 0 HD3 LYS A 24 14.195 30.371 29.859 1.00 0.00 H new ATOM 0 HE2 LYS A 24 13.997 32.919 28.188 1.00 0.00 H new ATOM 0 HE3 LYS A 24 13.020 32.600 29.607 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 14.659 33.645 30.667 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 15.501 32.174 30.552 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 15.784 33.406 29.418 1.00 0.00 H new ATOM 348 N HIS A 25 16.353 25.936 27.478 1.00 0.00 N ATOM 349 CA HIS A 25 16.262 24.782 26.550 1.00 0.00 C ATOM 350 C HIS A 25 17.164 23.567 26.866 1.00 0.00 C ATOM 351 O HIS A 25 17.110 22.557 26.160 1.00 0.00 O ATOM 352 CB HIS A 25 16.553 25.308 25.127 1.00 0.00 C ATOM 353 CG HIS A 25 15.533 26.312 24.648 1.00 0.00 C ATOM 354 ND1 HIS A 25 14.156 26.093 24.524 1.00 0.00 N ATOM 355 CD2 HIS A 25 15.800 27.609 24.327 1.00 0.00 C ATOM 356 CE1 HIS A 25 13.630 27.275 24.159 1.00 0.00 C ATOM 357 NE2 HIS A 25 14.596 28.193 24.013 1.00 0.00 N ATOM 0 H HIS A 25 17.314 26.196 27.700 1.00 0.00 H new ATOM 0 HA HIS A 25 15.255 24.380 26.660 1.00 0.00 H new ATOM 0 HB2 HIS A 25 17.542 25.767 25.111 1.00 0.00 H new ATOM 0 HB3 HIS A 25 16.580 24.467 24.434 1.00 0.00 H new ATOM 0 HD2 HIS A 25 16.769 28.086 24.321 1.00 0.00 H new ATOM 0 HE1 HIS A 25 12.577 27.459 24.005 1.00 0.00 H new ATOM 0 HE2 HIS A 25 14.461 29.160 23.719 1.00 0.00 H new ATOM 365 N CYS A 26 18.031 23.639 27.880 1.00 0.00 N ATOM 366 CA CYS A 26 19.077 22.647 28.186 1.00 0.00 C ATOM 367 C CYS A 26 19.992 22.247 26.998 1.00 0.00 C ATOM 368 O CYS A 26 20.423 21.095 26.864 1.00 0.00 O ATOM 369 CB CYS A 26 18.510 21.472 28.995 1.00 0.00 C ATOM 370 SG CYS A 26 19.759 20.754 30.102 1.00 0.00 S ATOM 0 H CYS A 26 18.027 24.418 28.538 1.00 0.00 H new ATOM 0 HA CYS A 26 19.789 23.156 28.835 1.00 0.00 H new ATOM 0 HB2 CYS A 26 17.656 21.812 29.581 1.00 0.00 H new ATOM 0 HB3 CYS A 26 18.143 20.704 28.314 1.00 0.00 H new ATOM 375 N LYS A 27 20.306 23.209 26.125 1.00 0.00 N ATOM 376 CA LYS A 27 21.345 23.153 25.074 1.00 0.00 C ATOM 377 C LYS A 27 21.987 24.529 24.895 1.00 0.00 C ATOM 378 O LYS A 27 21.361 25.535 25.217 1.00 0.00 O ATOM 379 CB LYS A 27 20.768 22.679 23.724 1.00 0.00 C ATOM 380 CG LYS A 27 19.478 23.410 23.312 1.00 0.00 C ATOM 381 CD LYS A 27 19.209 23.397 21.802 1.00 0.00 C ATOM 382 CE LYS A 27 19.024 21.985 21.233 1.00 0.00 C ATOM 383 NZ LYS A 27 18.347 22.011 19.913 1.00 0.00 N ATOM 0 H LYS A 27 19.817 24.104 26.127 1.00 0.00 H new ATOM 0 HA LYS A 27 22.096 22.432 25.396 1.00 0.00 H new ATOM 0 HB2 LYS A 27 21.520 22.821 22.948 1.00 0.00 H new ATOM 0 HB3 LYS A 27 20.567 21.609 23.780 1.00 0.00 H new ATOM 0 HG2 LYS A 27 18.633 22.951 23.825 1.00 0.00 H new ATOM 0 HG3 LYS A 27 19.534 24.444 23.652 1.00 0.00 H new ATOM 0 HD2 LYS A 27 18.315 23.986 21.594 1.00 0.00 H new ATOM 0 HD3 LYS A 27 20.038 23.883 21.288 1.00 0.00 H new ATOM 0 HE2 LYS A 27 19.996 21.502 21.134 1.00 0.00 H new ATOM 0 HE3 LYS A 27 18.439 21.385 21.930 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 18.239 21.039 19.559 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 17.409 22.450 20.012 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 18.918 22.563 19.241 1.00 0.00 H new ATOM 397 N CYS A 28 23.198 24.596 24.349 1.00 0.00 N ATOM 398 CA CYS A 28 23.788 25.873 23.950 1.00 0.00 C ATOM 399 C CYS A 28 23.090 26.463 22.706 1.00 0.00 C ATOM 400 O CYS A 28 22.393 25.762 21.966 1.00 0.00 O ATOM 401 CB CYS A 28 25.301 25.706 23.775 1.00 0.00 C ATOM 402 SG CYS A 28 26.285 27.229 23.744 1.00 0.00 S ATOM 0 H CYS A 28 23.790 23.784 24.173 1.00 0.00 H new ATOM 0 HA CYS A 28 23.627 26.606 24.741 1.00 0.00 H new ATOM 0 HB2 CYS A 28 25.671 25.077 24.585 1.00 0.00 H new ATOM 0 HB3 CYS A 28 25.479 25.166 22.845 1.00 0.00 H new ATOM 407 N ILE A 29 23.267 27.766 22.487 1.00 0.00 N ATOM 408 CA ILE A 29 22.525 28.570 21.499 1.00 0.00 C ATOM 409 C ILE A 29 23.031 28.360 20.051 1.00 0.00 C ATOM 410 O ILE A 29 24.243 28.226 19.855 1.00 0.00 O ATOM 411 CB ILE A 29 22.543 30.056 21.937 1.00 0.00 C ATOM 412 CG1 ILE A 29 21.565 30.925 21.120 1.00 0.00 C ATOM 413 CG2 ILE A 29 23.959 30.653 21.913 1.00 0.00 C ATOM 414 CD1 ILE A 29 21.341 32.322 21.717 1.00 0.00 C ATOM 0 H ILE A 29 23.952 28.315 23.006 1.00 0.00 H new ATOM 0 HA ILE A 29 21.490 28.228 21.477 1.00 0.00 H new ATOM 0 HB ILE A 29 22.199 30.065 22.971 1.00 0.00 H new ATOM 0 HG12 ILE A 29 21.946 31.030 20.104 1.00 0.00 H new ATOM 0 HG13 ILE A 29 20.607 30.411 21.050 1.00 0.00 H new ATOM 0 HG21 ILE A 29 23.920 31.696 22.228 1.00 0.00 H new ATOM 0 HG22 ILE A 29 24.602 30.093 22.592 1.00 0.00 H new ATOM 0 HG23 ILE A 29 24.362 30.594 20.902 1.00 0.00 H new ATOM 0 HD11 ILE A 29 20.643 32.877 21.091 1.00 0.00 H new ATOM 0 HD12 ILE A 29 20.930 32.227 22.722 1.00 0.00 H new ATOM 0 HD13 ILE A 29 22.291 32.855 21.762 1.00 0.00 H new ATOM 426 N PRO A 30 22.157 28.368 19.021 1.00 0.00 N ATOM 427 CA PRO A 30 22.570 28.358 17.612 1.00 0.00 C ATOM 428 C PRO A 30 23.369 29.599 17.173 1.00 0.00 C ATOM 429 O PRO A 30 23.429 30.612 17.883 1.00 0.00 O ATOM 430 CB PRO A 30 21.273 28.226 16.802 1.00 0.00 C ATOM 431 CG PRO A 30 20.298 27.573 17.777 1.00 0.00 C ATOM 432 CD PRO A 30 20.713 28.183 19.110 1.00 0.00 C ATOM 0 HA PRO A 30 23.261 27.532 17.445 1.00 0.00 H new ATOM 0 HB2 PRO A 30 20.911 29.198 16.465 1.00 0.00 H new ATOM 0 HB3 PRO A 30 21.418 27.614 15.912 1.00 0.00 H new ATOM 0 HG2 PRO A 30 19.261 27.802 17.530 1.00 0.00 H new ATOM 0 HG3 PRO A 30 20.392 26.487 17.780 1.00 0.00 H new ATOM 0 HD2 PRO A 30 20.206 29.132 19.282 1.00 0.00 H new ATOM 0 HD3 PRO A 30 20.452 27.527 19.940 1.00 0.00 H new ATOM 440 N ARG A 31 23.956 29.544 15.969 1.00 0.00 N ATOM 441 CA ARG A 31 24.661 30.639 15.292 1.00 0.00 C ATOM 442 C ARG A 31 23.762 31.840 15.005 1.00 0.00 C ATOM 443 O ARG A 31 24.176 32.972 15.347 1.00 0.00 O ATOM 444 CB ARG A 31 25.333 30.057 14.032 1.00 0.00 C ATOM 445 CG ARG A 31 26.160 31.131 13.321 1.00 0.00 C ATOM 446 CD ARG A 31 27.113 30.605 12.239 1.00 0.00 C ATOM 447 NE ARG A 31 26.405 29.966 11.117 1.00 0.00 N ATOM 448 CZ ARG A 31 26.932 29.623 9.958 1.00 0.00 C ATOM 449 NH1 ARG A 31 28.139 29.932 9.586 1.00 0.00 N ATOM 450 NH2 ARG A 31 26.254 28.922 9.106 1.00 0.00 N ATOM 451 OXT ARG A 31 22.637 31.665 14.484 1.00 0.00 O ATOM 0 H ARG A 31 23.951 28.689 15.413 1.00 0.00 H new ATOM 0 HA ARG A 31 25.428 31.047 15.950 1.00 0.00 H new ATOM 0 HB2 ARG A 31 25.974 29.220 14.308 1.00 0.00 H new ATOM 0 HB3 ARG A 31 24.573 29.667 13.355 1.00 0.00 H new ATOM 0 HG2 ARG A 31 25.479 31.850 12.866 1.00 0.00 H new ATOM 0 HG3 ARG A 31 26.743 31.672 14.066 1.00 0.00 H new ATOM 0 HD2 ARG A 31 27.716 31.430 11.860 1.00 0.00 H new ATOM 0 HD3 ARG A 31 27.801 29.887 12.685 1.00 0.00 H new ATOM 0 HE ARG A 31 25.413 29.770 11.249 1.00 0.00 H new ATOM 0 HH11 ARG A 31 28.741 30.473 10.207 1.00 0.00 H new ATOM 0 HH12 ARG A 31 28.484 29.634 8.674 1.00 0.00 H new ATOM 0 HH21 ARG A 31 25.302 28.630 9.329 1.00 0.00 H new ATOM 0 HH22 ARG A 31 26.671 28.662 8.212 1.00 0.00 H new TER 465 ARG A 31