USER MOD reduce.3.24.130724 H: found=0, std=0, add=215, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 215 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+ 180:sc= 0 (180deg=0) USER MOD Single : A 2 SER OG : rot 180:sc= 0 USER MOD Single : A 5 MET CE :methyl 180:sc= 0 (180deg=0) 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 -137:sc= 0.882 USER MOD Single : A 19 GLN : amide:sc= 1.06 K(o=1.1,f=-0.32) USER MOD Single : A 21 TYR OH : rot 180:sc= 0 USER MOD Single : A 24 LYS NZ :NH3+ 180:sc= 1.91 (180deg=1.91) USER MOD Single : A 25 ASN : amide:sc= 1.25 K(o=1.3,f=-5.8!) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 28.997 13.706 31.069 1.00 0.00 N ATOM 2 CA GLY A 1 28.838 14.699 32.140 1.00 0.00 C ATOM 3 C GLY A 1 27.638 15.569 31.851 1.00 0.00 C ATOM 4 O GLY A 1 27.552 16.137 30.768 1.00 0.00 O ATOM 0 H1 GLY A 1 29.824 13.108 31.270 1.00 0.00 H new ATOM 0 H2 GLY A 1 28.145 13.112 31.017 1.00 0.00 H new ATOM 0 H3 GLY A 1 29.135 14.194 30.161 1.00 0.00 H new ATOM 0 HA2 GLY A 1 28.713 14.197 33.099 1.00 0.00 H new ATOM 0 HA3 GLY A 1 29.735 15.313 32.216 1.00 0.00 H new ATOM 10 N SER A 2 26.687 15.639 32.785 1.00 0.00 N ATOM 11 CA SER A 2 25.399 16.325 32.588 1.00 0.00 C ATOM 12 C SER A 2 25.385 17.739 33.168 1.00 0.00 C ATOM 13 O SER A 2 26.171 18.064 34.061 1.00 0.00 O ATOM 14 CB SER A 2 24.265 15.521 33.225 1.00 0.00 C ATOM 15 OG SER A 2 24.184 14.207 32.714 1.00 0.00 O ATOM 0 H SER A 2 26.786 15.219 33.709 1.00 0.00 H new ATOM 0 HA SER A 2 25.255 16.402 31.510 1.00 0.00 H new ATOM 0 HB2 SER A 2 24.414 15.480 34.304 1.00 0.00 H new ATOM 0 HB3 SER A 2 23.319 16.034 33.053 1.00 0.00 H new ATOM 0 HG SER A 2 23.447 13.731 33.151 1.00 0.00 H new ATOM 21 N GLY A 3 24.427 18.560 32.738 1.00 0.00 N ATOM 22 CA GLY A 3 24.132 19.854 33.358 1.00 0.00 C ATOM 23 C GLY A 3 24.936 21.009 32.762 1.00 0.00 C ATOM 24 O GLY A 3 24.885 21.236 31.557 1.00 0.00 O ATOM 0 H GLY A 3 23.827 18.344 31.942 1.00 0.00 H new ATOM 0 HA2 GLY A 3 23.069 20.067 33.249 1.00 0.00 H new ATOM 0 HA3 GLY A 3 24.337 19.792 34.427 1.00 0.00 H new ATOM 28 N CYS A 4 25.635 21.765 33.611 1.00 0.00 N ATOM 29 CA CYS A 4 26.274 23.041 33.269 1.00 0.00 C ATOM 30 C CYS A 4 27.607 22.881 32.500 1.00 0.00 C ATOM 31 O CYS A 4 28.682 23.263 32.979 1.00 0.00 O ATOM 32 CB CYS A 4 26.415 23.886 34.543 1.00 0.00 C ATOM 33 SG CYS A 4 24.891 24.193 35.485 1.00 0.00 S ATOM 0 H CYS A 4 25.777 21.500 34.586 1.00 0.00 H new ATOM 0 HA CYS A 4 25.629 23.567 32.565 1.00 0.00 H new ATOM 0 HB2 CYS A 4 27.130 23.393 35.202 1.00 0.00 H new ATOM 0 HB3 CYS A 4 26.846 24.849 34.268 1.00 0.00 H new ATOM 38 N MET A 5 27.532 22.262 31.318 1.00 0.00 N ATOM 39 CA MET A 5 28.626 21.959 30.406 1.00 0.00 C ATOM 40 C MET A 5 28.188 22.286 28.960 1.00 0.00 C ATOM 41 O MET A 5 27.219 21.684 28.486 1.00 0.00 O ATOM 42 CB MET A 5 28.960 20.463 30.528 1.00 0.00 C ATOM 43 CG MET A 5 29.334 20.049 31.956 1.00 0.00 C ATOM 44 SD MET A 5 29.957 18.354 32.130 1.00 0.00 S ATOM 45 CE MET A 5 29.846 18.177 33.933 1.00 0.00 C ATOM 0 H MET A 5 26.637 21.938 30.952 1.00 0.00 H new ATOM 0 HA MET A 5 29.505 22.554 30.653 1.00 0.00 H new ATOM 0 HB2 MET A 5 28.103 19.877 30.198 1.00 0.00 H new ATOM 0 HB3 MET A 5 29.786 20.225 29.858 1.00 0.00 H new ATOM 0 HG2 MET A 5 30.091 20.738 32.330 1.00 0.00 H new ATOM 0 HG3 MET A 5 28.456 20.164 32.592 1.00 0.00 H new ATOM 0 HE1 MET A 5 30.192 17.185 34.223 1.00 0.00 H new ATOM 0 HE2 MET A 5 30.468 18.933 34.412 1.00 0.00 H new ATOM 0 HE3 MET A 5 28.811 18.307 34.248 1.00 0.00 H new ATOM 55 N PRO A 6 28.871 23.179 28.216 1.00 0.00 N ATOM 56 CA PRO A 6 28.458 23.565 26.859 1.00 0.00 C ATOM 57 C PRO A 6 28.305 22.378 25.894 1.00 0.00 C ATOM 58 O PRO A 6 27.358 22.322 25.112 1.00 0.00 O ATOM 59 CB PRO A 6 29.526 24.546 26.370 1.00 0.00 C ATOM 60 CG PRO A 6 30.055 25.166 27.661 1.00 0.00 C ATOM 61 CD PRO A 6 29.982 24.009 28.656 1.00 0.00 C ATOM 0 HA PRO A 6 27.463 24.010 26.886 1.00 0.00 H new ATOM 0 HB2 PRO A 6 30.315 24.038 25.816 1.00 0.00 H new ATOM 0 HB3 PRO A 6 29.105 25.300 25.705 1.00 0.00 H new ATOM 0 HG2 PRO A 6 31.075 25.533 27.544 1.00 0.00 H new ATOM 0 HG3 PRO A 6 29.446 26.012 27.981 1.00 0.00 H new ATOM 0 HD2 PRO A 6 30.913 23.443 28.667 1.00 0.00 H new ATOM 0 HD3 PRO A 6 29.820 24.375 29.670 1.00 0.00 H new ATOM 69 N GLU A 7 29.178 21.374 26.004 1.00 0.00 N ATOM 70 CA GLU A 7 29.153 20.156 25.207 1.00 0.00 C ATOM 71 C GLU A 7 28.069 19.133 25.598 1.00 0.00 C ATOM 72 O GLU A 7 27.861 18.155 24.876 1.00 0.00 O ATOM 73 CB GLU A 7 30.553 19.565 25.310 1.00 0.00 C ATOM 74 CG GLU A 7 30.937 19.088 26.717 1.00 0.00 C ATOM 75 CD GLU A 7 32.377 18.592 26.676 1.00 0.00 C ATOM 76 OE1 GLU A 7 33.309 19.411 26.862 1.00 0.00 O ATOM 77 OE2 GLU A 7 32.573 17.392 26.365 1.00 0.00 O ATOM 0 H GLU A 7 29.946 21.392 26.675 1.00 0.00 H new ATOM 0 HA GLU A 7 28.879 20.410 24.183 1.00 0.00 H new ATOM 0 HB2 GLU A 7 30.631 18.724 24.621 1.00 0.00 H new ATOM 0 HB3 GLU A 7 31.275 20.313 24.983 1.00 0.00 H new ATOM 0 HG2 GLU A 7 30.836 19.902 27.435 1.00 0.00 H new ATOM 0 HG3 GLU A 7 30.270 18.290 27.043 1.00 0.00 H new ATOM 84 N TYR A 8 27.360 19.352 26.711 1.00 0.00 N ATOM 85 CA TYR A 8 26.087 18.687 27.021 1.00 0.00 C ATOM 86 C TYR A 8 24.939 19.448 26.348 1.00 0.00 C ATOM 87 O TYR A 8 24.132 18.847 25.639 1.00 0.00 O ATOM 88 CB TYR A 8 25.919 18.587 28.546 1.00 0.00 C ATOM 89 CG TYR A 8 24.693 17.822 29.008 1.00 0.00 C ATOM 90 CD1 TYR A 8 24.657 16.420 28.882 1.00 0.00 C ATOM 91 CD2 TYR A 8 23.612 18.502 29.607 1.00 0.00 C ATOM 92 CE1 TYR A 8 23.547 15.695 29.355 1.00 0.00 C ATOM 93 CE2 TYR A 8 22.503 17.777 30.088 1.00 0.00 C ATOM 94 CZ TYR A 8 22.469 16.371 29.964 1.00 0.00 C ATOM 95 OH TYR A 8 21.414 15.671 30.457 1.00 0.00 O ATOM 0 H TYR A 8 27.658 20.007 27.434 1.00 0.00 H new ATOM 0 HA TYR A 8 26.078 17.670 26.628 1.00 0.00 H new ATOM 0 HB2 TYR A 8 26.805 18.109 28.963 1.00 0.00 H new ATOM 0 HB3 TYR A 8 25.876 19.595 28.958 1.00 0.00 H new ATOM 0 HD1 TYR A 8 25.483 15.899 28.421 1.00 0.00 H new ATOM 0 HD2 TYR A 8 23.634 19.578 29.697 1.00 0.00 H new ATOM 0 HE1 TYR A 8 23.521 14.620 29.252 1.00 0.00 H new ATOM 0 HE2 TYR A 8 21.678 18.298 30.552 1.00 0.00 H new ATOM 0 HH TYR A 8 20.761 16.292 30.843 1.00 0.00 H new ATOM 105 N CYS A 9 24.932 20.782 26.462 1.00 0.00 N ATOM 106 CA CYS A 9 23.941 21.658 25.837 1.00 0.00 C ATOM 107 C CYS A 9 23.864 21.467 24.314 1.00 0.00 C ATOM 108 O CYS A 9 22.832 21.053 23.790 1.00 0.00 O ATOM 109 CB CYS A 9 24.260 23.119 26.192 1.00 0.00 C ATOM 110 SG CYS A 9 24.357 23.493 27.960 1.00 0.00 S ATOM 0 H CYS A 9 25.631 21.290 27.003 1.00 0.00 H new ATOM 0 HA CYS A 9 22.959 21.391 26.228 1.00 0.00 H new ATOM 0 HB2 CYS A 9 25.210 23.387 25.730 1.00 0.00 H new ATOM 0 HB3 CYS A 9 23.497 23.757 25.746 1.00 0.00 H new ATOM 115 N ALA A 10 24.969 21.688 23.598 1.00 0.00 N ATOM 116 CA ALA A 10 25.054 21.476 22.154 1.00 0.00 C ATOM 117 C ALA A 10 25.212 19.988 21.754 1.00 0.00 C ATOM 118 O ALA A 10 25.251 19.672 20.564 1.00 0.00 O ATOM 119 CB ALA A 10 26.163 22.383 21.611 1.00 0.00 C ATOM 0 H ALA A 10 25.839 22.023 24.011 1.00 0.00 H new ATOM 0 HA ALA A 10 24.107 21.752 21.691 1.00 0.00 H new ATOM 0 HB1 ALA A 10 26.250 22.246 20.533 1.00 0.00 H new ATOM 0 HB2 ALA A 10 25.920 23.424 21.826 1.00 0.00 H new ATOM 0 HB3 ALA A 10 27.109 22.125 22.087 1.00 0.00 H new ATOM 125 N GLY A 11 25.256 19.072 22.732 1.00 0.00 N ATOM 126 CA GLY A 11 25.184 17.623 22.524 1.00 0.00 C ATOM 127 C GLY A 11 23.757 17.090 22.327 1.00 0.00 C ATOM 128 O GLY A 11 23.579 16.079 21.646 1.00 0.00 O ATOM 0 H GLY A 11 25.345 19.328 23.715 1.00 0.00 H new ATOM 0 HA2 GLY A 11 25.782 17.361 21.651 1.00 0.00 H new ATOM 0 HA3 GLY A 11 25.633 17.121 23.381 1.00 0.00 H new ATOM 132 N GLN A 12 22.735 17.779 22.859 1.00 0.00 N ATOM 133 CA GLN A 12 21.321 17.391 22.705 1.00 0.00 C ATOM 134 C GLN A 12 20.404 18.491 22.135 1.00 0.00 C ATOM 135 O GLN A 12 19.341 18.167 21.605 1.00 0.00 O ATOM 136 CB GLN A 12 20.750 16.886 24.041 1.00 0.00 C ATOM 137 CG GLN A 12 21.529 15.712 24.662 1.00 0.00 C ATOM 138 CD GLN A 12 20.678 14.910 25.644 1.00 0.00 C ATOM 139 OE1 GLN A 12 20.421 13.724 25.460 1.00 0.00 O ATOM 140 NE2 GLN A 12 20.200 15.492 26.720 1.00 0.00 N ATOM 0 H GLN A 12 22.866 18.626 23.412 1.00 0.00 H new ATOM 0 HA GLN A 12 21.330 16.593 21.963 1.00 0.00 H new ATOM 0 HB2 GLN A 12 20.735 17.713 24.751 1.00 0.00 H new ATOM 0 HB3 GLN A 12 19.715 16.579 23.887 1.00 0.00 H new ATOM 0 HG2 GLN A 12 21.883 15.053 23.869 1.00 0.00 H new ATOM 0 HG3 GLN A 12 22.411 16.095 25.176 1.00 0.00 H new ATOM 0 HE21 GLN A 12 20.398 16.477 26.898 1.00 0.00 H new ATOM 0 HE22 GLN A 12 19.631 14.959 27.378 1.00 0.00 H new ATOM 149 N CYS A 13 20.767 19.773 22.234 1.00 0.00 N ATOM 150 CA CYS A 13 19.917 20.905 21.838 1.00 0.00 C ATOM 151 C CYS A 13 20.486 21.616 20.604 1.00 0.00 C ATOM 152 O CYS A 13 21.692 21.858 20.513 1.00 0.00 O ATOM 153 CB CYS A 13 19.724 21.836 23.041 1.00 0.00 C ATOM 154 SG CYS A 13 19.076 20.967 24.492 1.00 0.00 S ATOM 0 H CYS A 13 21.675 20.061 22.598 1.00 0.00 H new ATOM 0 HA CYS A 13 18.932 20.545 21.540 1.00 0.00 H new ATOM 0 HB2 CYS A 13 20.677 22.299 23.295 1.00 0.00 H new ATOM 0 HB3 CYS A 13 19.041 22.641 22.768 1.00 0.00 H new ATOM 159 N ARG A 14 19.622 21.922 19.629 1.00 0.00 N ATOM 160 CA ARG A 14 19.987 22.297 18.251 1.00 0.00 C ATOM 161 C ARG A 14 19.573 23.743 17.960 1.00 0.00 C ATOM 162 O ARG A 14 18.524 24.184 18.437 1.00 0.00 O ATOM 163 CB ARG A 14 19.347 21.315 17.241 1.00 0.00 C ATOM 164 CG ARG A 14 19.415 19.813 17.600 1.00 0.00 C ATOM 165 CD ARG A 14 20.838 19.280 17.816 1.00 0.00 C ATOM 166 NE ARG A 14 20.827 17.895 18.327 1.00 0.00 N ATOM 167 CZ ARG A 14 21.820 17.283 18.946 1.00 0.00 C ATOM 168 NH1 ARG A 14 22.983 17.830 19.137 1.00 0.00 N ATOM 169 NH2 ARG A 14 21.661 16.088 19.419 1.00 0.00 N ATOM 0 H ARG A 14 18.613 21.916 19.780 1.00 0.00 H new ATOM 0 HA ARG A 14 21.070 22.233 18.144 1.00 0.00 H new ATOM 0 HB2 ARG A 14 18.299 21.589 17.117 1.00 0.00 H new ATOM 0 HB3 ARG A 14 19.831 21.457 16.274 1.00 0.00 H new ATOM 0 HG2 ARG A 14 18.834 19.641 18.506 1.00 0.00 H new ATOM 0 HG3 ARG A 14 18.941 19.239 16.804 1.00 0.00 H new ATOM 0 HD2 ARG A 14 21.388 19.317 16.876 1.00 0.00 H new ATOM 0 HD3 ARG A 14 21.366 19.924 18.520 1.00 0.00 H new ATOM 0 HE ARG A 14 19.970 17.359 18.189 1.00 0.00 H new ATOM 0 HH11 ARG A 14 23.163 18.777 18.802 1.00 0.00 H new ATOM 0 HH12 ARG A 14 23.716 17.313 19.622 1.00 0.00 H new ATOM 0 HH21 ARG A 14 20.764 15.613 19.315 1.00 0.00 H new ATOM 0 HH22 ARG A 14 22.433 15.621 19.896 1.00 0.00 H new ATOM 183 N GLY A 15 20.378 24.475 17.187 1.00 0.00 N ATOM 184 CA GLY A 15 20.196 25.914 16.930 1.00 0.00 C ATOM 185 C GLY A 15 21.148 26.792 17.753 1.00 0.00 C ATOM 186 O GLY A 15 22.317 26.435 17.940 1.00 0.00 O ATOM 0 H GLY A 15 21.190 24.082 16.712 1.00 0.00 H new ATOM 0 HA2 GLY A 15 20.353 26.111 15.870 1.00 0.00 H new ATOM 0 HA3 GLY A 15 19.167 26.191 17.157 1.00 0.00 H new ATOM 190 N LYS A 16 20.664 27.946 18.234 1.00 0.00 N ATOM 191 CA LYS A 16 21.410 28.881 19.097 1.00 0.00 C ATOM 192 C LYS A 16 20.648 29.242 20.366 1.00 0.00 C ATOM 193 O LYS A 16 21.236 29.171 21.439 1.00 0.00 O ATOM 194 CB LYS A 16 21.812 30.141 18.306 1.00 0.00 C ATOM 195 CG LYS A 16 22.920 30.942 19.019 1.00 0.00 C ATOM 196 CD LYS A 16 23.390 32.153 18.199 1.00 0.00 C ATOM 197 CE LYS A 16 24.484 32.908 18.972 1.00 0.00 C ATOM 198 NZ LYS A 16 24.738 34.257 18.414 1.00 0.00 N ATOM 0 H LYS A 16 19.717 28.266 18.030 1.00 0.00 H new ATOM 0 HA LYS A 16 22.317 28.369 19.420 1.00 0.00 H new ATOM 0 HB2 LYS A 16 22.156 29.851 17.313 1.00 0.00 H new ATOM 0 HB3 LYS A 16 20.937 30.776 18.167 1.00 0.00 H new ATOM 0 HG2 LYS A 16 22.552 31.283 19.987 1.00 0.00 H new ATOM 0 HG3 LYS A 16 23.769 30.287 19.214 1.00 0.00 H new ATOM 0 HD2 LYS A 16 23.774 31.824 17.234 1.00 0.00 H new ATOM 0 HD3 LYS A 16 22.549 32.817 17.998 1.00 0.00 H new ATOM 0 HE2 LYS A 16 24.190 32.999 20.018 1.00 0.00 H new ATOM 0 HE3 LYS A 16 25.407 32.329 18.950 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 25.482 34.727 18.967 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 25.045 34.171 17.424 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 23.865 34.821 18.458 1.00 0.00 H new ATOM 212 N VAL A 17 19.358 29.566 20.284 1.00 0.00 N ATOM 213 CA VAL A 17 18.558 29.980 21.454 1.00 0.00 C ATOM 214 C VAL A 17 18.425 28.858 22.494 1.00 0.00 C ATOM 215 O VAL A 17 18.524 29.120 23.695 1.00 0.00 O ATOM 216 CB VAL A 17 17.169 30.489 21.024 1.00 0.00 C ATOM 217 CG1 VAL A 17 16.328 30.899 22.235 1.00 0.00 C ATOM 218 CG2 VAL A 17 17.279 31.722 20.127 1.00 0.00 C ATOM 0 H VAL A 17 18.832 29.551 19.410 1.00 0.00 H new ATOM 0 HA VAL A 17 19.096 30.800 21.929 1.00 0.00 H new ATOM 0 HB VAL A 17 16.699 29.664 20.488 1.00 0.00 H new ATOM 0 HG11 VAL A 17 15.354 31.254 21.898 1.00 0.00 H new ATOM 0 HG12 VAL A 17 16.194 30.040 22.893 1.00 0.00 H new ATOM 0 HG13 VAL A 17 16.836 31.696 22.778 1.00 0.00 H new ATOM 0 HG21 VAL A 17 16.281 32.055 19.842 1.00 0.00 H new ATOM 0 HG22 VAL A 17 17.787 32.521 20.667 1.00 0.00 H new ATOM 0 HG23 VAL A 17 17.847 31.471 19.231 1.00 0.00 H new ATOM 228 N SER A 18 18.257 27.612 22.044 1.00 0.00 N ATOM 229 CA SER A 18 18.209 26.419 22.895 1.00 0.00 C ATOM 230 C SER A 18 19.536 26.181 23.625 1.00 0.00 C ATOM 231 O SER A 18 19.547 26.029 24.848 1.00 0.00 O ATOM 232 CB SER A 18 17.824 25.197 22.042 1.00 0.00 C ATOM 233 OG SER A 18 18.839 24.913 21.093 1.00 0.00 O ATOM 0 H SER A 18 18.148 27.399 21.053 1.00 0.00 H new ATOM 0 HA SER A 18 17.452 26.577 23.664 1.00 0.00 H new ATOM 0 HB2 SER A 18 17.668 24.332 22.686 1.00 0.00 H new ATOM 0 HB3 SER A 18 16.881 25.387 21.529 1.00 0.00 H new ATOM 0 HG SER A 18 18.429 24.698 20.230 1.00 0.00 H new ATOM 239 N GLN A 19 20.655 26.239 22.894 1.00 0.00 N ATOM 240 CA GLN A 19 22.011 26.154 23.428 1.00 0.00 C ATOM 241 C GLN A 19 22.290 27.279 24.438 1.00 0.00 C ATOM 242 O GLN A 19 22.640 26.990 25.577 1.00 0.00 O ATOM 243 CB GLN A 19 23.018 26.173 22.278 1.00 0.00 C ATOM 244 CG GLN A 19 22.768 24.958 21.377 1.00 0.00 C ATOM 245 CD GLN A 19 23.835 24.745 20.334 1.00 0.00 C ATOM 246 OE1 GLN A 19 24.742 25.540 20.094 1.00 0.00 O ATOM 247 NE2 GLN A 19 23.744 23.630 19.666 1.00 0.00 N ATOM 0 H GLN A 19 20.636 26.350 21.880 1.00 0.00 H new ATOM 0 HA GLN A 19 22.115 25.213 23.969 1.00 0.00 H new ATOM 0 HB2 GLN A 19 22.917 27.094 21.704 1.00 0.00 H new ATOM 0 HB3 GLN A 19 24.036 26.150 22.668 1.00 0.00 H new ATOM 0 HG2 GLN A 19 22.697 24.065 21.998 1.00 0.00 H new ATOM 0 HG3 GLN A 19 21.806 25.078 20.880 1.00 0.00 H new ATOM 0 HE21 GLN A 19 22.990 22.974 19.869 1.00 0.00 H new ATOM 0 HE22 GLN A 19 24.427 23.413 18.940 1.00 0.00 H new ATOM 256 N ASP A 20 22.047 28.539 24.072 1.00 0.00 N ATOM 257 CA ASP A 20 22.202 29.737 24.915 1.00 0.00 C ATOM 258 C ASP A 20 21.376 29.676 26.213 1.00 0.00 C ATOM 259 O ASP A 20 21.825 30.142 27.264 1.00 0.00 O ATOM 260 CB ASP A 20 21.797 30.960 24.070 1.00 0.00 C ATOM 261 CG ASP A 20 21.615 32.241 24.886 1.00 0.00 C ATOM 262 OD1 ASP A 20 22.623 32.876 25.282 1.00 0.00 O ATOM 263 OD2 ASP A 20 20.444 32.608 25.137 1.00 0.00 O ATOM 0 H ASP A 20 21.720 28.768 23.133 1.00 0.00 H new ATOM 0 HA ASP A 20 23.242 29.805 25.234 1.00 0.00 H new ATOM 0 HB2 ASP A 20 22.557 31.131 23.308 1.00 0.00 H new ATOM 0 HB3 ASP A 20 20.866 30.737 23.548 1.00 0.00 H new ATOM 268 N TYR A 21 20.190 29.059 26.178 1.00 0.00 N ATOM 269 CA TYR A 21 19.396 28.832 27.387 1.00 0.00 C ATOM 270 C TYR A 21 20.096 27.830 28.309 1.00 0.00 C ATOM 271 O TYR A 21 20.130 28.033 29.518 1.00 0.00 O ATOM 272 CB TYR A 21 17.976 28.381 27.030 1.00 0.00 C ATOM 273 CG TYR A 21 16.973 28.560 28.160 1.00 0.00 C ATOM 274 CD1 TYR A 21 16.844 27.582 29.163 1.00 0.00 C ATOM 275 CD2 TYR A 21 16.166 29.714 28.210 1.00 0.00 C ATOM 276 CE1 TYR A 21 15.908 27.729 30.204 1.00 0.00 C ATOM 277 CE2 TYR A 21 15.223 29.873 29.245 1.00 0.00 C ATOM 278 CZ TYR A 21 15.086 28.877 30.238 1.00 0.00 C ATOM 279 OH TYR A 21 14.135 29.004 31.205 1.00 0.00 O ATOM 0 H TYR A 21 19.759 28.708 25.323 1.00 0.00 H new ATOM 0 HA TYR A 21 19.310 29.774 27.929 1.00 0.00 H new ATOM 0 HB2 TYR A 21 17.634 28.943 26.161 1.00 0.00 H new ATOM 0 HB3 TYR A 21 18.000 27.330 26.741 1.00 0.00 H new ATOM 0 HD1 TYR A 21 17.473 26.705 29.134 1.00 0.00 H new ATOM 0 HD2 TYR A 21 16.270 30.478 27.454 1.00 0.00 H new ATOM 0 HE1 TYR A 21 15.819 26.972 30.969 1.00 0.00 H new ATOM 0 HE2 TYR A 21 14.604 30.757 29.279 1.00 0.00 H new ATOM 0 HH TYR A 21 13.658 29.852 31.086 1.00 0.00 H new ATOM 289 N CYS A 22 20.758 26.808 27.765 1.00 0.00 N ATOM 290 CA CYS A 22 21.522 25.854 28.557 1.00 0.00 C ATOM 291 C CYS A 22 22.875 26.422 29.022 1.00 0.00 C ATOM 292 O CYS A 22 23.289 26.132 30.148 1.00 0.00 O ATOM 293 CB CYS A 22 21.620 24.573 27.737 1.00 0.00 C ATOM 294 SG CYS A 22 22.445 23.180 28.540 1.00 0.00 S ATOM 0 H CYS A 22 20.777 26.622 26.762 1.00 0.00 H new ATOM 0 HA CYS A 22 21.017 25.633 29.497 1.00 0.00 H new ATOM 0 HB2 CYS A 22 20.612 24.263 27.462 1.00 0.00 H new ATOM 0 HB3 CYS A 22 22.148 24.798 26.810 1.00 0.00 H new ATOM 299 N LEU A 23 23.515 27.312 28.250 1.00 0.00 N ATOM 300 CA LEU A 23 24.725 28.028 28.689 1.00 0.00 C ATOM 301 C LEU A 23 24.455 28.902 29.922 1.00 0.00 C ATOM 302 O LEU A 23 25.319 29.012 30.788 1.00 0.00 O ATOM 303 CB LEU A 23 25.311 28.887 27.552 1.00 0.00 C ATOM 304 CG LEU A 23 25.792 28.122 26.307 1.00 0.00 C ATOM 305 CD1 LEU A 23 26.395 29.097 25.296 1.00 0.00 C ATOM 306 CD2 LEU A 23 26.835 27.047 26.617 1.00 0.00 C ATOM 0 H LEU A 23 23.211 27.556 27.307 1.00 0.00 H new ATOM 0 HA LEU A 23 25.456 27.269 28.965 1.00 0.00 H new ATOM 0 HB2 LEU A 23 24.555 29.608 27.241 1.00 0.00 H new ATOM 0 HB3 LEU A 23 26.150 29.457 27.950 1.00 0.00 H new ATOM 0 HG LEU A 23 24.911 27.623 25.903 1.00 0.00 H new ATOM 0 HD11 LEU A 23 26.733 28.547 24.418 1.00 0.00 H new ATOM 0 HD12 LEU A 23 25.641 29.826 25.000 1.00 0.00 H new ATOM 0 HD13 LEU A 23 27.241 29.613 25.749 1.00 0.00 H new ATOM 0 HD21 LEU A 23 27.129 26.548 25.694 1.00 0.00 H new ATOM 0 HD22 LEU A 23 27.710 27.510 27.074 1.00 0.00 H new ATOM 0 HD23 LEU A 23 26.411 26.316 27.305 1.00 0.00 H new ATOM 318 N LYS A 24 23.254 29.486 30.038 1.00 0.00 N ATOM 319 CA LYS A 24 22.825 30.256 31.221 1.00 0.00 C ATOM 320 C LYS A 24 22.189 29.410 32.332 1.00 0.00 C ATOM 321 O LYS A 24 22.483 29.627 33.505 1.00 0.00 O ATOM 322 CB LYS A 24 21.855 31.363 30.786 1.00 0.00 C ATOM 323 CG LYS A 24 22.574 32.505 30.054 1.00 0.00 C ATOM 324 CD LYS A 24 21.606 33.652 29.724 1.00 0.00 C ATOM 325 CE LYS A 24 21.107 33.662 28.280 1.00 0.00 C ATOM 326 NZ LYS A 24 20.337 32.457 27.915 1.00 0.00 N ATOM 0 H LYS A 24 22.544 29.438 29.307 1.00 0.00 H new ATOM 0 HA LYS A 24 23.732 30.678 31.654 1.00 0.00 H new ATOM 0 HB2 LYS A 24 21.091 30.939 30.134 1.00 0.00 H new ATOM 0 HB3 LYS A 24 21.342 31.760 31.662 1.00 0.00 H new ATOM 0 HG2 LYS A 24 23.389 32.880 30.673 1.00 0.00 H new ATOM 0 HG3 LYS A 24 23.020 32.127 29.134 1.00 0.00 H new ATOM 0 HD2 LYS A 24 20.747 33.589 30.392 1.00 0.00 H new ATOM 0 HD3 LYS A 24 22.102 34.600 29.931 1.00 0.00 H new ATOM 0 HE2 LYS A 24 20.483 34.543 28.125 1.00 0.00 H new ATOM 0 HE3 LYS A 24 21.961 33.755 27.609 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 20.029 32.529 26.924 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 20.935 31.614 28.032 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 19.503 32.378 28.532 1.00 0.00 H new ATOM 340 N ASN A 25 21.300 28.486 31.976 1.00 0.00 N ATOM 341 CA ASN A 25 20.309 27.880 32.881 1.00 0.00 C ATOM 342 C ASN A 25 20.468 26.354 33.058 1.00 0.00 C ATOM 343 O ASN A 25 19.766 25.759 33.873 1.00 0.00 O ATOM 344 CB ASN A 25 18.911 28.263 32.349 1.00 0.00 C ATOM 345 CG ASN A 25 17.827 28.225 33.409 1.00 0.00 C ATOM 346 OD1 ASN A 25 16.987 27.340 33.456 1.00 0.00 O ATOM 347 ND2 ASN A 25 17.801 29.191 34.289 1.00 0.00 N ATOM 0 H ASN A 25 21.242 28.123 31.024 1.00 0.00 H new ATOM 0 HA ASN A 25 20.463 28.271 33.887 1.00 0.00 H new ATOM 0 HB2 ASN A 25 18.956 29.265 31.923 1.00 0.00 H new ATOM 0 HB3 ASN A 25 18.641 27.584 31.540 1.00 0.00 H new ATOM 0 HD21 ASN A 25 17.081 29.204 35.011 1.00 0.00 H new ATOM 0 HD22 ASN A 25 18.501 29.932 34.253 1.00 0.00 H new ATOM 354 N CYS A 26 21.379 25.705 32.318 1.00 0.00 N ATOM 355 CA CYS A 26 21.692 24.262 32.362 1.00 0.00 C ATOM 356 C CYS A 26 20.521 23.303 32.011 1.00 0.00 C ATOM 357 O CYS A 26 20.537 22.116 32.352 1.00 0.00 O ATOM 358 CB CYS A 26 22.434 23.921 33.664 1.00 0.00 C ATOM 359 SG CYS A 26 23.671 25.156 34.172 1.00 0.00 S ATOM 0 H CYS A 26 21.952 26.198 31.633 1.00 0.00 H new ATOM 0 HA CYS A 26 22.370 24.068 31.531 1.00 0.00 H new ATOM 0 HB2 CYS A 26 21.703 23.806 34.465 1.00 0.00 H new ATOM 0 HB3 CYS A 26 22.929 22.957 33.544 1.00 0.00 H new ATOM 364 N ARG A 27 19.515 23.834 31.304 1.00 0.00 N ATOM 365 CA ARG A 27 18.331 23.167 30.709 1.00 0.00 C ATOM 366 C ARG A 27 18.118 23.743 29.306 1.00 0.00 C ATOM 367 O ARG A 27 18.732 24.760 29.004 1.00 0.00 O ATOM 368 CB ARG A 27 17.065 23.426 31.554 1.00 0.00 C ATOM 369 CG ARG A 27 17.289 23.346 33.073 1.00 0.00 C ATOM 370 CD ARG A 27 16.029 23.573 33.908 1.00 0.00 C ATOM 371 NE ARG A 27 15.556 24.957 33.747 1.00 0.00 N ATOM 372 CZ ARG A 27 14.328 25.405 33.600 1.00 0.00 C ATOM 373 NH1 ARG A 27 13.278 24.644 33.551 1.00 0.00 N ATOM 374 NH2 ARG A 27 14.129 26.681 33.478 1.00 0.00 N ATOM 0 H ARG A 27 19.500 24.836 31.111 1.00 0.00 H new ATOM 0 HA ARG A 27 18.505 22.092 30.674 1.00 0.00 H new ATOM 0 HB2 ARG A 27 16.674 24.413 31.308 1.00 0.00 H new ATOM 0 HB3 ARG A 27 16.301 22.702 31.273 1.00 0.00 H new ATOM 0 HG2 ARG A 27 17.700 22.366 33.317 1.00 0.00 H new ATOM 0 HG3 ARG A 27 18.037 24.086 33.357 1.00 0.00 H new ATOM 0 HD2 ARG A 27 15.249 22.876 33.600 1.00 0.00 H new ATOM 0 HD3 ARG A 27 16.239 23.372 34.959 1.00 0.00 H new ATOM 0 HE ARG A 27 16.284 25.671 33.750 1.00 0.00 H new ATOM 0 HH11 ARG A 27 13.378 23.632 33.628 1.00 0.00 H new ATOM 0 HH12 ARG A 27 12.353 25.058 33.435 1.00 0.00 H new ATOM 0 HH21 ARG A 27 14.920 27.325 33.497 1.00 0.00 H new ATOM 0 HH22 ARG A 27 13.181 27.041 33.363 1.00 0.00 H new ATOM 388 N CYS A 28 17.238 23.194 28.467 1.00 0.00 N ATOM 389 CA CYS A 28 16.929 23.814 27.167 1.00 0.00 C ATOM 390 C CYS A 28 15.534 24.460 27.151 1.00 0.00 C ATOM 391 O CYS A 28 14.588 23.964 27.766 1.00 0.00 O ATOM 392 CB CYS A 28 17.207 22.834 26.025 1.00 0.00 C ATOM 393 SG CYS A 28 18.958 22.352 25.968 1.00 0.00 S ATOM 0 H CYS A 28 16.729 22.331 28.657 1.00 0.00 H new ATOM 0 HA CYS A 28 17.605 24.653 27.002 1.00 0.00 H new ATOM 0 HB2 CYS A 28 16.588 21.945 26.149 1.00 0.00 H new ATOM 0 HB3 CYS A 28 16.924 23.290 25.076 1.00 0.00 H new ATOM 398 N ILE A 29 15.422 25.606 26.477 1.00 0.00 N ATOM 399 CA ILE A 29 14.258 26.506 26.514 1.00 0.00 C ATOM 400 C ILE A 29 12.930 25.792 26.212 1.00 0.00 C ATOM 401 O ILE A 29 12.846 25.003 25.265 1.00 0.00 O ATOM 402 CB ILE A 29 14.503 27.699 25.560 1.00 0.00 C ATOM 403 CG1 ILE A 29 13.505 28.846 25.831 1.00 0.00 C ATOM 404 CG2 ILE A 29 14.503 27.283 24.073 1.00 0.00 C ATOM 405 CD1 ILE A 29 13.897 30.157 25.135 1.00 0.00 C ATOM 0 H ILE A 29 16.164 25.949 25.867 1.00 0.00 H new ATOM 0 HA ILE A 29 14.154 26.877 27.534 1.00 0.00 H new ATOM 0 HB ILE A 29 15.506 28.070 25.773 1.00 0.00 H new ATOM 0 HG12 ILE A 29 12.513 28.545 25.494 1.00 0.00 H new ATOM 0 HG13 ILE A 29 13.439 29.017 26.905 1.00 0.00 H new ATOM 0 HG21 ILE A 29 14.679 28.160 23.450 1.00 0.00 H new ATOM 0 HG22 ILE A 29 15.291 26.550 23.900 1.00 0.00 H new ATOM 0 HG23 ILE A 29 13.538 26.845 23.818 1.00 0.00 H new ATOM 0 HD11 ILE A 29 13.158 30.925 25.363 1.00 0.00 H new ATOM 0 HD12 ILE A 29 14.876 30.479 25.490 1.00 0.00 H new ATOM 0 HD13 ILE A 29 13.936 29.999 24.057 1.00 0.00 H new ATOM 417 N ARG A 30 11.879 26.043 27.003 1.00 0.00 N ATOM 418 CA ARG A 30 10.498 25.597 26.723 1.00 0.00 C ATOM 419 C ARG A 30 9.687 26.684 26.037 1.00 0.00 C ATOM 420 O ARG A 30 9.160 26.385 24.944 1.00 0.00 O ATOM 421 CB ARG A 30 9.813 25.056 27.989 1.00 0.00 C ATOM 422 CG ARG A 30 10.468 23.810 28.618 1.00 0.00 C ATOM 423 CD ARG A 30 10.599 22.580 27.697 1.00 0.00 C ATOM 424 NE ARG A 30 11.753 22.694 26.787 1.00 0.00 N ATOM 425 CZ ARG A 30 12.210 21.799 25.935 1.00 0.00 C ATOM 426 NH1 ARG A 30 11.819 20.566 25.891 1.00 0.00 N ATOM 427 NH2 ARG A 30 13.092 22.142 25.053 1.00 0.00 N ATOM 428 OXT ARG A 30 9.645 27.836 26.523 1.00 0.00 O ATOM 0 H ARG A 30 11.960 26.571 27.872 1.00 0.00 H new ATOM 0 HA ARG A 30 10.554 24.765 26.021 1.00 0.00 H new ATOM 0 HB2 ARG A 30 9.791 25.849 28.736 1.00 0.00 H new ATOM 0 HB3 ARG A 30 8.777 24.817 27.747 1.00 0.00 H new ATOM 0 HG2 ARG A 30 11.463 24.084 28.969 1.00 0.00 H new ATOM 0 HG3 ARG A 30 9.889 23.523 29.495 1.00 0.00 H new ATOM 0 HD2 ARG A 30 10.704 21.681 28.305 1.00 0.00 H new ATOM 0 HD3 ARG A 30 9.686 22.465 27.113 1.00 0.00 H new ATOM 0 HE ARG A 30 12.262 23.577 26.821 1.00 0.00 H new ATOM 0 HH11 ARG A 30 11.111 20.232 26.545 1.00 0.00 H new ATOM 0 HH12 ARG A 30 12.219 19.929 25.202 1.00 0.00 H new ATOM 0 HH21 ARG A 30 13.432 23.103 25.019 1.00 0.00 H new ATOM 0 HH22 ARG A 30 13.448 21.451 24.392 1.00 0.00 H new TER 442 ARG A 30