USER MOD reduce.3.24.130724 H: found=0, std=0, add=224, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 227 hydrogens (12 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 8 DPR H : A 8 DPR N : A 7 VAL C :(H bumps) USER MOD NoAdj-H: A 23 DAL H2 : A 23 DAL N : A 22 PRO C :(H bumps) USER MOD NoAdj-H: A 23 DAL H : A 23 DAL N : A 22 PRO C :(H bumps) USER MOD Set 1.1: A 5 TYR OH : rot 180:sc= 0 USER MOD Set 1.2: A 19 THR OG1 : rot 180:sc= 0 USER MOD Single : A 1 SER N :NH3+ 176:sc= 0.856 (180deg=0.842) USER MOD Single : A 1 SER OG : rot 180:sc= 0 USER MOD Single : A 2 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 3 TYR OH : rot 180:sc= 0 USER MOD Single : A 6 THR OG1 : rot 180:sc= -0.183 USER MOD Single : A 9 SER OG : rot 180:sc= 0 USER MOD Single : A 10 TYR OH : rot 180:sc= 0 USER MOD Single : A 11 THR OG1 : rot 180:sc= -0.116 USER MOD Single : A 21 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 25 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N SER A 1 22.051 19.954 -10.595 1.00 0.00 N ATOM 2 CA SER A 1 22.030 18.603 -9.988 1.00 0.00 C ATOM 3 C SER A 1 23.336 17.776 -10.184 1.00 0.00 C ATOM 4 O SER A 1 23.850 17.285 -9.173 1.00 0.00 O ATOM 5 CB SER A 1 20.740 17.875 -10.412 1.00 0.00 C ATOM 6 OG SER A 1 20.644 16.625 -9.744 1.00 0.00 O ATOM 0 H1 SER A 1 21.121 20.403 -10.474 1.00 0.00 H new ATOM 0 H2 SER A 1 22.778 20.533 -10.129 1.00 0.00 H new ATOM 0 H3 SER A 1 22.268 19.876 -11.609 1.00 0.00 H new ATOM 0 HA SER A 1 22.010 18.725 -8.905 1.00 0.00 H new ATOM 0 HB2 SER A 1 19.872 18.490 -10.176 1.00 0.00 H new ATOM 0 HB3 SER A 1 20.738 17.721 -11.491 1.00 0.00 H new ATOM 0 HG SER A 1 19.821 16.170 -10.018 1.00 0.00 H new ATOM 14 N LYS A 2 23.859 17.610 -11.430 1.00 0.00 N ATOM 15 CA LYS A 2 25.136 16.893 -11.728 1.00 0.00 C ATOM 16 C LYS A 2 25.790 17.606 -12.950 1.00 0.00 C ATOM 17 O LYS A 2 25.464 17.289 -14.101 1.00 0.00 O ATOM 18 CB LYS A 2 25.008 15.336 -11.858 1.00 0.00 C ATOM 19 CG LYS A 2 24.105 14.705 -12.959 1.00 0.00 C ATOM 20 CD LYS A 2 24.083 13.161 -12.947 1.00 0.00 C ATOM 21 CE LYS A 2 23.188 12.552 -14.037 1.00 0.00 C ATOM 22 NZ LYS A 2 23.218 11.083 -13.963 1.00 0.00 N ATOM 0 H LYS A 2 23.402 17.973 -12.267 1.00 0.00 H new ATOM 0 HA LYS A 2 25.802 16.965 -10.868 1.00 0.00 H new ATOM 0 HB2 LYS A 2 26.014 14.942 -12.002 1.00 0.00 H new ATOM 0 HB3 LYS A 2 24.653 14.961 -10.898 1.00 0.00 H new ATOM 0 HG2 LYS A 2 23.087 15.073 -12.834 1.00 0.00 H new ATOM 0 HG3 LYS A 2 24.449 15.045 -13.936 1.00 0.00 H new ATOM 0 HD2 LYS A 2 25.100 12.790 -13.074 1.00 0.00 H new ATOM 0 HD3 LYS A 2 23.738 12.818 -11.971 1.00 0.00 H new ATOM 0 HE2 LYS A 2 22.165 12.908 -13.917 1.00 0.00 H new ATOM 0 HE3 LYS A 2 23.526 12.880 -15.020 1.00 0.00 H new ATOM 0 HZ1 LYS A 2 22.608 10.685 -14.706 1.00 0.00 H new ATOM 0 HZ2 LYS A 2 24.193 10.748 -14.099 1.00 0.00 H new ATOM 0 HZ3 LYS A 2 22.874 10.775 -13.031 1.00 0.00 H new ATOM 36 N TYR A 3 26.673 18.582 -12.662 1.00 0.00 N ATOM 37 CA TYR A 3 27.373 19.411 -13.685 1.00 0.00 C ATOM 38 C TYR A 3 28.699 18.728 -14.165 1.00 0.00 C ATOM 39 O TYR A 3 29.343 18.016 -13.386 1.00 0.00 O ATOM 40 CB TYR A 3 27.545 20.863 -13.116 1.00 0.00 C ATOM 41 CG TYR A 3 28.608 21.067 -12.009 1.00 0.00 C ATOM 42 CD1 TYR A 3 29.946 21.225 -12.348 1.00 0.00 C ATOM 43 CD2 TYR A 3 28.258 20.963 -10.673 1.00 0.00 C ATOM 44 CE1 TYR A 3 30.912 21.281 -11.369 1.00 0.00 C ATOM 45 CE2 TYR A 3 29.234 20.984 -9.698 1.00 0.00 C ATOM 46 CZ TYR A 3 30.560 21.155 -10.041 1.00 0.00 C ATOM 47 OH TYR A 3 31.522 21.193 -9.067 1.00 0.00 O ATOM 0 H TYR A 3 26.929 18.826 -11.705 1.00 0.00 H new ATOM 0 HA TYR A 3 26.777 19.492 -14.594 1.00 0.00 H new ATOM 0 HB2 TYR A 3 27.791 21.525 -13.947 1.00 0.00 H new ATOM 0 HB3 TYR A 3 26.582 21.189 -12.724 1.00 0.00 H new ATOM 0 HD1 TYR A 3 30.230 21.304 -13.387 1.00 0.00 H new ATOM 0 HD2 TYR A 3 27.219 20.865 -10.394 1.00 0.00 H new ATOM 0 HE1 TYR A 3 31.947 21.424 -11.641 1.00 0.00 H new ATOM 0 HE2 TYR A 3 28.959 20.866 -8.660 1.00 0.00 H new ATOM 0 HH TYR A 3 31.102 21.091 -8.188 1.00 0.00 H new ATOM 57 N GLU A 4 29.110 19.014 -15.423 1.00 0.00 N ATOM 58 CA GLU A 4 30.447 18.657 -15.979 1.00 0.00 C ATOM 59 C GLU A 4 30.900 19.944 -16.729 1.00 0.00 C ATOM 60 O GLU A 4 30.242 20.324 -17.708 1.00 0.00 O ATOM 61 CB GLU A 4 30.317 17.386 -16.869 1.00 0.00 C ATOM 62 CG GLU A 4 31.603 16.827 -17.518 1.00 0.00 C ATOM 63 CD GLU A 4 31.351 15.524 -18.264 1.00 0.00 C ATOM 64 OE1 GLU A 4 31.479 14.413 -17.752 1.00 0.00 O ATOM 65 OE2 GLU A 4 30.968 15.744 -19.561 1.00 0.00 O ATOM 0 H GLU A 4 28.518 19.505 -16.093 1.00 0.00 H new ATOM 0 HA GLU A 4 31.198 18.385 -15.237 1.00 0.00 H new ATOM 0 HB2 GLU A 4 29.877 16.595 -16.261 1.00 0.00 H new ATOM 0 HB3 GLU A 4 29.608 17.607 -17.667 1.00 0.00 H new ATOM 0 HG2 GLU A 4 32.010 17.566 -18.208 1.00 0.00 H new ATOM 0 HG3 GLU A 4 32.355 16.662 -16.747 1.00 0.00 H new ATOM 73 N TYR A 5 32.026 20.561 -16.292 1.00 0.00 N ATOM 74 CA TYR A 5 32.648 21.707 -17.022 1.00 0.00 C ATOM 75 C TYR A 5 34.152 21.478 -17.285 1.00 0.00 C ATOM 76 O TYR A 5 34.948 21.501 -16.341 1.00 0.00 O ATOM 77 CB TYR A 5 32.346 23.066 -16.371 1.00 0.00 C ATOM 78 CG TYR A 5 32.906 23.471 -14.990 1.00 0.00 C ATOM 79 CD1 TYR A 5 34.198 23.977 -14.884 1.00 0.00 C ATOM 80 CD2 TYR A 5 32.084 23.501 -13.869 1.00 0.00 C ATOM 81 CE1 TYR A 5 34.664 24.458 -13.675 1.00 0.00 C ATOM 82 CE2 TYR A 5 32.555 23.982 -12.664 1.00 0.00 C ATOM 83 CZ TYR A 5 33.846 24.457 -12.565 1.00 0.00 C ATOM 84 OH TYR A 5 34.308 24.946 -11.372 1.00 0.00 O ATOM 0 H TYR A 5 32.523 20.290 -15.444 1.00 0.00 H new ATOM 0 HA TYR A 5 32.171 21.748 -18.001 1.00 0.00 H new ATOM 0 HB2 TYR A 5 32.676 23.829 -17.076 1.00 0.00 H new ATOM 0 HB3 TYR A 5 31.261 23.143 -16.302 1.00 0.00 H new ATOM 0 HD1 TYR A 5 34.841 23.994 -15.752 1.00 0.00 H new ATOM 0 HD2 TYR A 5 31.067 23.144 -13.942 1.00 0.00 H new ATOM 0 HE1 TYR A 5 35.673 24.836 -13.599 1.00 0.00 H new ATOM 0 HE2 TYR A 5 31.911 23.986 -11.797 1.00 0.00 H new ATOM 0 HH TYR A 5 33.604 24.872 -10.694 1.00 0.00 H new ATOM 94 N THR A 6 34.509 21.276 -18.573 1.00 0.00 N ATOM 95 CA THR A 6 35.873 20.896 -19.009 1.00 0.00 C ATOM 96 C THR A 6 36.576 22.215 -19.436 1.00 0.00 C ATOM 97 O THR A 6 36.383 22.696 -20.561 1.00 0.00 O ATOM 98 CB THR A 6 35.753 19.802 -20.121 1.00 0.00 C ATOM 99 OG1 THR A 6 34.793 18.807 -19.775 1.00 0.00 O ATOM 100 CG2 THR A 6 37.044 19.031 -20.432 1.00 0.00 C ATOM 0 H THR A 6 33.852 21.373 -19.347 1.00 0.00 H new ATOM 0 HA THR A 6 36.486 20.440 -18.232 1.00 0.00 H new ATOM 0 HB THR A 6 35.469 20.386 -20.996 1.00 0.00 H new ATOM 0 HG1 THR A 6 34.741 18.140 -20.491 1.00 0.00 H new ATOM 0 HG21 THR A 6 36.850 18.298 -21.216 1.00 0.00 H new ATOM 0 HG22 THR A 6 37.812 19.728 -20.768 1.00 0.00 H new ATOM 0 HG23 THR A 6 37.387 18.519 -19.533 1.00 0.00 H new ATOM 108 N VAL A 7 37.366 22.779 -18.498 1.00 0.00 N ATOM 109 CA VAL A 7 38.146 24.042 -18.722 1.00 0.00 C ATOM 110 C VAL A 7 39.620 23.532 -18.978 1.00 0.00 C ATOM 111 O VAL A 7 40.162 23.067 -17.966 1.00 0.00 O ATOM 112 CB VAL A 7 37.907 25.123 -17.585 1.00 0.00 C ATOM 113 CG1 VAL A 7 38.896 26.330 -17.564 1.00 0.00 C ATOM 114 CG2 VAL A 7 36.459 25.713 -17.567 1.00 0.00 C ATOM 0 H VAL A 7 37.489 22.384 -17.566 1.00 0.00 H new ATOM 0 HA VAL A 7 37.826 24.631 -19.581 1.00 0.00 H new ATOM 0 HB VAL A 7 38.089 24.519 -16.696 1.00 0.00 H new ATOM 0 HG11 VAL A 7 38.634 27.001 -16.746 1.00 0.00 H new ATOM 0 HG12 VAL A 7 39.913 25.965 -17.422 1.00 0.00 H new ATOM 0 HG13 VAL A 7 38.832 26.869 -18.509 1.00 0.00 H new ATOM 0 HG21 VAL A 7 36.374 26.444 -16.763 1.00 0.00 H new ATOM 0 HG22 VAL A 7 36.252 26.197 -18.521 1.00 0.00 H new ATOM 0 HG23 VAL A 7 35.741 24.909 -17.404 1.00 0.00 H new HETATM 124 N DPR A 8 40.313 23.541 -20.193 1.00 0.00 N HETATM 125 CA DPR A 8 41.638 22.886 -20.365 1.00 0.00 C HETATM 126 CB DPR A 8 42.197 23.517 -21.650 1.00 0.00 C HETATM 127 CG DPR A 8 40.975 23.835 -22.494 1.00 0.00 C HETATM 128 CD DPR A 8 39.920 24.227 -21.459 1.00 0.00 C HETATM 129 C DPR A 8 41.513 21.330 -20.366 1.00 0.00 C HETATM 130 O DPR A 8 40.442 20.773 -20.644 1.00 0.00 O HETATM 0 HG3 DPR A 8 41.171 24.647 -23.195 1.00 0.00 H new HETATM 0 HG2 DPR A 8 40.659 22.974 -23.083 1.00 0.00 H new HETATM 0 HD3 DPR A 8 38.925 23.917 -21.779 1.00 0.00 H new HETATM 0 HD2 DPR A 8 39.889 25.308 -21.324 1.00 0.00 H new HETATM 0 HB3 DPR A 8 42.771 24.418 -21.431 1.00 0.00 H new HETATM 0 HB2 DPR A 8 42.867 22.831 -22.168 1.00 0.00 H new HETATM 0 HA DPR A 8 42.331 23.053 -19.541 1.00 0.00 H new ATOM 138 N SER A 9 42.619 20.686 -19.972 1.00 0.00 N ATOM 139 CA SER A 9 42.622 19.244 -19.599 1.00 0.00 C ATOM 140 C SER A 9 42.207 19.032 -18.092 1.00 0.00 C ATOM 141 O SER A 9 42.880 18.295 -17.353 1.00 0.00 O ATOM 142 CB SER A 9 44.008 18.681 -19.973 1.00 0.00 C ATOM 143 OG SER A 9 44.221 18.741 -21.378 1.00 0.00 O ATOM 0 H SER A 9 43.533 21.133 -19.899 1.00 0.00 H new ATOM 0 HA SER A 9 41.866 18.685 -20.151 1.00 0.00 H new ATOM 0 HB2 SER A 9 44.785 19.247 -19.459 1.00 0.00 H new ATOM 0 HB3 SER A 9 44.089 17.648 -19.633 1.00 0.00 H new ATOM 0 HG SER A 9 45.107 18.380 -21.590 1.00 0.00 H new ATOM 149 N TYR A 10 41.077 19.657 -17.631 1.00 0.00 N ATOM 150 CA TYR A 10 40.605 19.580 -16.224 1.00 0.00 C ATOM 151 C TYR A 10 39.058 19.567 -16.327 1.00 0.00 C ATOM 152 O TYR A 10 38.415 20.609 -16.510 1.00 0.00 O ATOM 153 CB TYR A 10 41.171 20.737 -15.326 1.00 0.00 C ATOM 154 CG TYR A 10 41.781 20.272 -13.985 1.00 0.00 C ATOM 155 CD1 TYR A 10 40.989 20.149 -12.848 1.00 0.00 C ATOM 156 CD2 TYR A 10 43.129 19.937 -13.905 1.00 0.00 C ATOM 157 CE1 TYR A 10 41.537 19.701 -11.663 1.00 0.00 C ATOM 158 CE2 TYR A 10 43.670 19.490 -12.716 1.00 0.00 C ATOM 159 CZ TYR A 10 42.875 19.372 -11.595 1.00 0.00 C ATOM 160 OH TYR A 10 43.412 18.923 -10.418 1.00 0.00 O ATOM 0 H TYR A 10 40.476 20.224 -18.229 1.00 0.00 H new ATOM 0 HA TYR A 10 40.971 18.686 -15.719 1.00 0.00 H new ATOM 0 HB2 TYR A 10 41.933 21.276 -15.889 1.00 0.00 H new ATOM 0 HB3 TYR A 10 40.368 21.444 -15.119 1.00 0.00 H new ATOM 0 HD1 TYR A 10 39.941 20.405 -12.893 1.00 0.00 H new ATOM 0 HD2 TYR A 10 43.757 20.027 -14.779 1.00 0.00 H new ATOM 0 HE1 TYR A 10 40.915 19.608 -10.785 1.00 0.00 H new ATOM 0 HE2 TYR A 10 44.717 19.232 -12.664 1.00 0.00 H new ATOM 0 HH TYR A 10 44.366 18.735 -10.544 1.00 0.00 H new ATOM 170 N THR A 11 38.509 18.344 -16.224 1.00 0.00 N ATOM 171 CA THR A 11 37.058 18.041 -16.360 1.00 0.00 C ATOM 172 C THR A 11 36.456 18.193 -14.932 1.00 0.00 C ATOM 173 O THR A 11 36.717 17.325 -14.089 1.00 0.00 O ATOM 174 CB THR A 11 36.897 16.627 -17.010 1.00 0.00 C ATOM 175 OG1 THR A 11 37.722 16.504 -18.166 1.00 0.00 O ATOM 176 CG2 THR A 11 35.479 16.252 -17.478 1.00 0.00 C ATOM 0 H THR A 11 39.069 17.512 -16.039 1.00 0.00 H new ATOM 0 HA THR A 11 36.515 18.715 -17.023 1.00 0.00 H new ATOM 0 HB THR A 11 37.176 15.959 -16.195 1.00 0.00 H new ATOM 0 HG1 THR A 11 37.608 15.612 -18.556 1.00 0.00 H new ATOM 0 HG21 THR A 11 35.491 15.252 -17.911 1.00 0.00 H new ATOM 0 HG22 THR A 11 34.798 16.271 -16.627 1.00 0.00 H new ATOM 0 HG23 THR A 11 35.142 16.968 -18.228 1.00 0.00 H new ATOM 184 N PHE A 12 35.716 19.303 -14.663 1.00 0.00 N ATOM 185 CA PHE A 12 35.194 19.591 -13.293 1.00 0.00 C ATOM 186 C PHE A 12 33.772 18.969 -13.181 1.00 0.00 C ATOM 187 O PHE A 12 32.763 19.597 -13.535 1.00 0.00 O ATOM 188 CB PHE A 12 35.208 21.105 -12.980 1.00 0.00 C ATOM 189 CG PHE A 12 36.596 21.762 -12.832 1.00 0.00 C ATOM 190 CD1 PHE A 12 37.229 21.812 -11.595 1.00 0.00 C ATOM 191 CD2 PHE A 12 37.226 22.323 -13.937 1.00 0.00 C ATOM 192 CE1 PHE A 12 38.461 22.422 -11.467 1.00 0.00 C ATOM 193 CE2 PHE A 12 38.457 22.933 -13.800 1.00 0.00 C ATOM 194 CZ PHE A 12 39.074 22.985 -12.567 1.00 0.00 C ATOM 0 H PHE A 12 35.469 20.004 -15.362 1.00 0.00 H new ATOM 0 HA PHE A 12 35.843 19.139 -12.543 1.00 0.00 H new ATOM 0 HB2 PHE A 12 34.668 21.623 -13.773 1.00 0.00 H new ATOM 0 HB3 PHE A 12 34.653 21.268 -12.056 1.00 0.00 H new ATOM 0 HD1 PHE A 12 36.755 21.372 -10.730 1.00 0.00 H new ATOM 0 HD2 PHE A 12 36.751 22.282 -14.906 1.00 0.00 H new ATOM 0 HE1 PHE A 12 38.946 22.458 -10.503 1.00 0.00 H new ATOM 0 HE2 PHE A 12 38.939 23.371 -14.661 1.00 0.00 H new ATOM 0 HZ PHE A 12 40.035 23.466 -12.463 1.00 0.00 H new ATOM 204 N ARG A 13 33.732 17.702 -12.719 1.00 0.00 N ATOM 205 CA ARG A 13 32.470 16.939 -12.510 1.00 0.00 C ATOM 206 C ARG A 13 32.138 17.010 -10.994 1.00 0.00 C ATOM 207 O ARG A 13 33.014 16.741 -10.159 1.00 0.00 O ATOM 208 CB ARG A 13 32.611 15.440 -12.910 1.00 0.00 C ATOM 209 CG ARG A 13 32.663 15.132 -14.427 1.00 0.00 C ATOM 210 CD ARG A 13 32.801 13.653 -14.835 1.00 0.00 C ATOM 211 NE ARG A 13 31.525 12.887 -14.744 1.00 0.00 N ATOM 212 CZ ARG A 13 31.399 11.537 -14.667 1.00 0.00 C ATOM 213 NH1 ARG A 13 32.404 10.649 -14.656 1.00 0.00 N ATOM 214 NH2 ARG A 13 30.173 11.053 -14.597 1.00 0.00 N ATOM 0 H ARG A 13 34.570 17.173 -12.478 1.00 0.00 H new ATOM 0 HA ARG A 13 31.690 17.375 -13.134 1.00 0.00 H new ATOM 0 HB2 ARG A 13 33.519 15.048 -12.451 1.00 0.00 H new ATOM 0 HB3 ARG A 13 31.773 14.892 -12.479 1.00 0.00 H new ATOM 0 HG2 ARG A 13 31.756 15.526 -14.884 1.00 0.00 H new ATOM 0 HG3 ARG A 13 33.501 15.682 -14.856 1.00 0.00 H new ATOM 0 HD2 ARG A 13 33.175 13.600 -15.858 1.00 0.00 H new ATOM 0 HD3 ARG A 13 33.547 13.177 -14.198 1.00 0.00 H new ATOM 0 HE ARG A 13 30.662 13.430 -14.739 1.00 0.00 H new ATOM 0 HH11 ARG A 13 33.370 10.972 -14.708 1.00 0.00 H new ATOM 0 HH12 ARG A 13 32.202 9.651 -14.595 1.00 0.00 H new ATOM 0 HH21 ARG A 13 29.374 11.686 -14.602 1.00 0.00 H new ATOM 0 HH22 ARG A 13 30.025 10.046 -14.538 1.00 0.00 H new ATOM 228 N GLY A 14 30.868 17.318 -10.678 1.00 0.00 N ATOM 229 CA GLY A 14 30.377 17.353 -9.281 1.00 0.00 C ATOM 230 C GLY A 14 28.856 17.709 -9.105 1.00 0.00 C ATOM 231 O GLY A 14 28.288 18.115 -10.127 1.00 0.00 O ATOM 0 H GLY A 14 30.157 17.548 -11.372 1.00 0.00 H new ATOM 0 HA2 GLY A 14 30.559 16.379 -8.826 1.00 0.00 H new ATOM 0 HA3 GLY A 14 30.969 18.080 -8.725 1.00 0.00 H new ATOM 235 N PRO A 15 28.138 17.642 -7.916 1.00 0.00 N ATOM 236 CA PRO A 15 26.720 18.087 -7.819 1.00 0.00 C ATOM 237 C PRO A 15 26.565 19.619 -7.557 1.00 0.00 C ATOM 238 O PRO A 15 27.409 20.217 -6.878 1.00 0.00 O ATOM 239 CB PRO A 15 26.184 17.198 -6.686 1.00 0.00 C ATOM 240 CG PRO A 15 27.356 16.950 -5.738 1.00 0.00 C ATOM 241 CD PRO A 15 28.574 16.966 -6.658 1.00 0.00 C ATOM 0 HA PRO A 15 26.162 17.972 -8.748 1.00 0.00 H new ATOM 0 HB2 PRO A 15 25.361 17.687 -6.165 1.00 0.00 H new ATOM 0 HB3 PRO A 15 25.798 16.258 -7.080 1.00 0.00 H new ATOM 0 HG2 PRO A 15 27.422 17.723 -4.972 1.00 0.00 H new ATOM 0 HG3 PRO A 15 27.258 15.996 -5.220 1.00 0.00 H new ATOM 0 HD2 PRO A 15 29.404 17.501 -6.196 1.00 0.00 H new ATOM 0 HD3 PRO A 15 28.922 15.953 -6.861 1.00 0.00 H new ATOM 249 N GLY A 16 25.459 20.196 -8.073 1.00 0.00 N ATOM 250 CA GLY A 16 25.040 21.594 -7.786 1.00 0.00 C ATOM 251 C GLY A 16 25.861 22.631 -8.575 1.00 0.00 C ATOM 252 O GLY A 16 27.089 22.583 -8.483 1.00 0.00 O ATOM 0 H GLY A 16 24.825 19.706 -8.704 1.00 0.00 H new ATOM 0 HA2 GLY A 16 23.984 21.710 -8.030 1.00 0.00 H new ATOM 0 HA3 GLY A 16 25.144 21.789 -6.719 1.00 0.00 H new ATOM 256 N CYS A 17 25.196 23.563 -9.297 1.00 0.00 N ATOM 257 CA CYS A 17 25.851 24.474 -10.284 1.00 0.00 C ATOM 258 C CYS A 17 26.772 25.550 -9.549 1.00 0.00 C ATOM 259 O CYS A 17 26.136 26.383 -8.885 1.00 0.00 O ATOM 260 CB CYS A 17 24.829 25.157 -11.243 1.00 0.00 C ATOM 261 SG CYS A 17 23.302 24.236 -11.566 1.00 0.00 S ATOM 0 H CYS A 17 24.190 23.710 -9.217 1.00 0.00 H new ATOM 0 HA CYS A 17 26.490 23.852 -10.910 1.00 0.00 H new ATOM 0 HB2 CYS A 17 24.562 26.128 -10.825 1.00 0.00 H new ATOM 0 HB3 CYS A 17 25.325 25.345 -12.195 1.00 0.00 H new ATOM 266 N PRO A 18 28.163 25.609 -9.549 1.00 0.00 N ATOM 267 CA PRO A 18 28.927 26.524 -8.652 1.00 0.00 C ATOM 268 C PRO A 18 29.277 27.899 -9.320 1.00 0.00 C ATOM 269 O PRO A 18 28.643 28.896 -8.959 1.00 0.00 O ATOM 270 CB PRO A 18 30.036 25.582 -8.128 1.00 0.00 C ATOM 271 CG PRO A 18 30.378 24.672 -9.306 1.00 0.00 C ATOM 272 CD PRO A 18 29.087 24.590 -10.123 1.00 0.00 C ATOM 0 HA PRO A 18 28.397 26.952 -7.801 1.00 0.00 H new ATOM 0 HB2 PRO A 18 30.909 26.146 -7.800 1.00 0.00 H new ATOM 0 HB3 PRO A 18 29.689 25.004 -7.271 1.00 0.00 H new ATOM 0 HG2 PRO A 18 31.196 25.082 -9.898 1.00 0.00 H new ATOM 0 HG3 PRO A 18 30.694 23.686 -8.966 1.00 0.00 H new ATOM 0 HD2 PRO A 18 29.280 24.790 -11.177 1.00 0.00 H new ATOM 0 HD3 PRO A 18 28.652 23.593 -10.063 1.00 0.00 H new ATOM 280 N THR A 19 30.230 27.926 -10.277 1.00 0.00 N ATOM 281 CA THR A 19 30.630 29.121 -11.058 1.00 0.00 C ATOM 282 C THR A 19 29.875 29.053 -12.415 1.00 0.00 C ATOM 283 O THR A 19 29.757 27.980 -13.025 1.00 0.00 O ATOM 284 CB THR A 19 32.171 29.150 -11.293 1.00 0.00 C ATOM 285 OG1 THR A 19 32.640 27.895 -11.774 1.00 0.00 O ATOM 286 CG2 THR A 19 33.045 29.591 -10.104 1.00 0.00 C ATOM 0 H THR A 19 30.759 27.093 -10.536 1.00 0.00 H new ATOM 0 HA THR A 19 30.375 30.031 -10.514 1.00 0.00 H new ATOM 0 HB THR A 19 32.288 29.935 -12.041 1.00 0.00 H new ATOM 0 HG1 THR A 19 33.609 27.940 -11.915 1.00 0.00 H new ATOM 0 HG21 THR A 19 34.095 29.568 -10.396 1.00 0.00 H new ATOM 0 HG22 THR A 19 32.772 30.604 -9.808 1.00 0.00 H new ATOM 0 HG23 THR A 19 32.887 28.913 -9.265 1.00 0.00 H new ATOM 294 N VAL A 20 29.402 30.226 -12.876 1.00 0.00 N ATOM 295 CA VAL A 20 28.653 30.371 -14.182 1.00 0.00 C ATOM 296 C VAL A 20 29.243 31.647 -14.920 1.00 0.00 C ATOM 297 O VAL A 20 28.549 32.612 -15.266 1.00 0.00 O ATOM 298 CB VAL A 20 27.096 30.395 -13.966 1.00 0.00 C ATOM 299 CG1 VAL A 20 26.238 30.485 -15.269 1.00 0.00 C ATOM 300 CG2 VAL A 20 26.455 29.287 -13.067 1.00 0.00 C ATOM 0 H VAL A 20 29.516 31.106 -12.373 1.00 0.00 H new ATOM 0 HA VAL A 20 28.801 29.504 -14.825 1.00 0.00 H new ATOM 0 HB VAL A 20 27.052 31.331 -13.409 1.00 0.00 H new ATOM 0 HG11 VAL A 20 25.180 30.495 -15.008 1.00 0.00 H new ATOM 0 HG12 VAL A 20 26.488 31.400 -15.807 1.00 0.00 H new ATOM 0 HG13 VAL A 20 26.447 29.623 -15.903 1.00 0.00 H new ATOM 0 HG21 VAL A 20 25.377 29.439 -13.015 1.00 0.00 H new ATOM 0 HG22 VAL A 20 26.663 28.306 -13.494 1.00 0.00 H new ATOM 0 HG23 VAL A 20 26.878 29.343 -12.064 1.00 0.00 H new ATOM 310 N LYS A 21 30.528 31.508 -15.218 1.00 0.00 N ATOM 311 CA LYS A 21 31.392 32.537 -15.871 1.00 0.00 C ATOM 312 C LYS A 21 31.098 32.681 -17.418 1.00 0.00 C ATOM 313 O LYS A 21 30.600 31.689 -17.970 1.00 0.00 O ATOM 314 CB LYS A 21 32.897 32.255 -15.600 1.00 0.00 C ATOM 315 CG LYS A 21 33.411 32.600 -14.174 1.00 0.00 C ATOM 316 CD LYS A 21 34.874 32.187 -13.915 1.00 0.00 C ATOM 317 CE LYS A 21 35.437 32.523 -12.518 1.00 0.00 C ATOM 318 NZ LYS A 21 35.850 33.934 -12.363 1.00 0.00 N ATOM 0 H LYS A 21 31.037 30.648 -15.012 1.00 0.00 H new ATOM 0 HA LYS A 21 31.141 33.497 -15.419 1.00 0.00 H new ATOM 0 HB2 LYS A 21 33.087 31.198 -15.787 1.00 0.00 H new ATOM 0 HB3 LYS A 21 33.487 32.818 -16.323 1.00 0.00 H new ATOM 0 HG2 LYS A 21 33.314 33.674 -14.015 1.00 0.00 H new ATOM 0 HG3 LYS A 21 32.771 32.110 -13.440 1.00 0.00 H new ATOM 0 HD2 LYS A 21 34.959 31.111 -14.070 1.00 0.00 H new ATOM 0 HD3 LYS A 21 35.504 32.668 -14.663 1.00 0.00 H new ATOM 0 HE2 LYS A 21 34.682 32.291 -11.767 1.00 0.00 H new ATOM 0 HE3 LYS A 21 36.294 31.880 -12.318 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 36.217 34.085 -11.402 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 36.593 34.156 -13.056 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 35.031 34.555 -12.522 1.00 0.00 H new ATOM 332 N PRO A 22 31.371 33.812 -18.181 1.00 0.00 N ATOM 333 CA PRO A 22 30.831 34.007 -19.554 1.00 0.00 C ATOM 334 C PRO A 22 31.590 33.158 -20.612 1.00 0.00 C ATOM 335 O PRO A 22 32.647 33.559 -21.117 1.00 0.00 O ATOM 336 CB PRO A 22 30.860 35.537 -19.762 1.00 0.00 C ATOM 337 CG PRO A 22 31.057 36.100 -18.355 1.00 0.00 C ATOM 338 CD PRO A 22 31.971 35.086 -17.702 1.00 0.00 C ATOM 0 HA PRO A 22 29.812 33.640 -19.680 1.00 0.00 H new ATOM 0 HB2 PRO A 22 31.671 35.834 -20.427 1.00 0.00 H new ATOM 0 HB3 PRO A 22 29.933 35.896 -20.209 1.00 0.00 H new ATOM 0 HG2 PRO A 22 31.507 37.092 -18.378 1.00 0.00 H new ATOM 0 HG3 PRO A 22 30.111 36.192 -17.822 1.00 0.00 H new ATOM 0 HD2 PRO A 22 33.007 35.199 -18.021 1.00 0.00 H new ATOM 0 HD3 PRO A 22 31.962 35.163 -16.615 1.00 0.00 H new HETATM 346 N DAL A 23 31.022 31.964 -20.895 1.00 0.00 N HETATM 347 CA DAL A 23 31.546 30.998 -21.909 1.00 0.00 C HETATM 348 CB DAL A 23 30.662 31.075 -23.165 1.00 0.00 C HETATM 349 C DAL A 23 31.691 29.508 -21.497 1.00 0.00 C HETATM 350 O DAL A 23 32.523 28.847 -22.128 1.00 0.00 O HETATM 0 HB3 DAL A 23 29.636 30.817 -22.904 1.00 0.00 H new HETATM 0 HB2 DAL A 23 30.691 32.087 -23.569 1.00 0.00 H new HETATM 0 HB1 DAL A 23 31.032 30.375 -23.914 1.00 0.00 H new HETATM 0 HA DAL A 23 32.574 31.324 -22.066 1.00 0.00 H new ATOM 356 N ILE A 24 30.903 28.964 -20.533 1.00 0.00 N ATOM 357 CA ILE A 24 30.859 27.510 -20.200 1.00 0.00 C ATOM 358 C ILE A 24 29.617 26.973 -21.002 1.00 0.00 C ATOM 359 O ILE A 24 28.537 27.578 -21.060 1.00 0.00 O ATOM 360 CB ILE A 24 30.789 27.153 -18.647 1.00 0.00 C ATOM 361 CG1 ILE A 24 31.813 27.909 -17.709 1.00 0.00 C ATOM 362 CG2 ILE A 24 30.894 25.604 -18.403 1.00 0.00 C ATOM 363 CD1 ILE A 24 31.478 27.930 -16.206 1.00 0.00 C ATOM 0 H ILE A 24 30.274 29.525 -19.958 1.00 0.00 H new ATOM 0 HA ILE A 24 31.798 27.032 -20.481 1.00 0.00 H new ATOM 0 HB ILE A 24 29.805 27.521 -18.355 1.00 0.00 H new ATOM 0 HG12 ILE A 24 32.794 27.450 -17.834 1.00 0.00 H new ATOM 0 HG13 ILE A 24 31.897 28.939 -18.055 1.00 0.00 H new ATOM 0 HG21 ILE A 24 30.843 25.400 -17.334 1.00 0.00 H new ATOM 0 HG22 ILE A 24 30.071 25.099 -18.909 1.00 0.00 H new ATOM 0 HG23 ILE A 24 31.842 25.237 -18.797 1.00 0.00 H new ATOM 0 HD11 ILE A 24 32.253 28.476 -15.668 1.00 0.00 H new ATOM 0 HD12 ILE A 24 30.516 28.420 -16.054 1.00 0.00 H new ATOM 0 HD13 ILE A 24 31.427 26.908 -15.830 1.00 0.00 H new ATOM 375 N SER A 25 29.849 25.767 -21.534 1.00 0.00 N ATOM 376 CA SER A 25 28.791 24.862 -22.041 1.00 0.00 C ATOM 377 C SER A 25 28.476 23.901 -20.841 1.00 0.00 C ATOM 378 O SER A 25 28.975 22.770 -20.766 1.00 0.00 O ATOM 379 CB SER A 25 29.392 24.211 -23.298 1.00 0.00 C ATOM 380 OG SER A 25 28.453 23.316 -23.875 1.00 0.00 O ATOM 0 H SER A 25 30.788 25.380 -21.629 1.00 0.00 H new ATOM 0 HA SER A 25 27.843 25.307 -22.344 1.00 0.00 H new ATOM 0 HB2 SER A 25 29.666 24.980 -24.021 1.00 0.00 H new ATOM 0 HB3 SER A 25 30.306 23.676 -23.040 1.00 0.00 H new ATOM 0 HG SER A 25 28.841 22.906 -24.676 1.00 0.00 H new ATOM 386 N LEU A 26 27.686 24.431 -19.869 1.00 0.00 N ATOM 387 CA LEU A 26 27.500 23.826 -18.520 1.00 0.00 C ATOM 388 C LEU A 26 26.281 22.883 -18.561 1.00 0.00 C ATOM 389 O LEU A 26 25.216 23.272 -19.058 1.00 0.00 O ATOM 390 CB LEU A 26 27.373 24.985 -17.475 1.00 0.00 C ATOM 391 CG LEU A 26 27.465 24.724 -15.919 1.00 0.00 C ATOM 392 CD1 LEU A 26 28.853 24.266 -15.402 1.00 0.00 C ATOM 393 CD2 LEU A 26 27.043 25.998 -15.134 1.00 0.00 C ATOM 0 H LEU A 26 27.158 25.294 -19.999 1.00 0.00 H new ATOM 0 HA LEU A 26 28.352 23.216 -18.218 1.00 0.00 H new ATOM 0 HB2 LEU A 26 28.147 25.713 -17.718 1.00 0.00 H new ATOM 0 HB3 LEU A 26 26.413 25.468 -17.656 1.00 0.00 H new ATOM 0 HG LEU A 26 26.783 23.893 -15.743 1.00 0.00 H new ATOM 0 HD11 LEU A 26 28.808 24.115 -14.323 1.00 0.00 H new ATOM 0 HD12 LEU A 26 29.132 23.331 -15.888 1.00 0.00 H new ATOM 0 HD13 LEU A 26 29.596 25.030 -15.631 1.00 0.00 H new ATOM 0 HD21 LEU A 26 27.111 25.805 -14.063 1.00 0.00 H new ATOM 0 HD22 LEU A 26 27.705 26.823 -15.397 1.00 0.00 H new ATOM 0 HD23 LEU A 26 26.017 26.260 -15.391 1.00 0.00 H new ATOM 405 N ARG A 27 26.483 21.641 -18.082 1.00 0.00 N ATOM 406 CA ARG A 27 25.450 20.556 -18.126 1.00 0.00 C ATOM 407 C ARG A 27 24.914 20.125 -16.721 1.00 0.00 C ATOM 408 O ARG A 27 24.720 18.938 -16.425 1.00 0.00 O ATOM 409 CB ARG A 27 25.923 19.428 -19.093 1.00 0.00 C ATOM 410 CG ARG A 27 27.069 18.452 -18.690 1.00 0.00 C ATOM 411 CD ARG A 27 27.421 17.359 -19.723 1.00 0.00 C ATOM 412 NE ARG A 27 26.472 16.209 -19.720 1.00 0.00 N ATOM 413 CZ ARG A 27 26.512 15.131 -20.545 1.00 0.00 C ATOM 414 NH1 ARG A 27 27.414 14.909 -21.513 1.00 0.00 N ATOM 415 NH2 ARG A 27 25.574 14.217 -20.380 1.00 0.00 N ATOM 0 H ARG A 27 27.361 21.349 -17.652 1.00 0.00 H new ATOM 0 HA ARG A 27 24.530 20.945 -18.561 1.00 0.00 H new ATOM 0 HB2 ARG A 27 25.050 18.817 -19.322 1.00 0.00 H new ATOM 0 HB3 ARG A 27 26.227 19.911 -20.022 1.00 0.00 H new ATOM 0 HG2 ARG A 27 27.966 19.039 -18.491 1.00 0.00 H new ATOM 0 HG3 ARG A 27 26.793 17.965 -17.755 1.00 0.00 H new ATOM 0 HD2 ARG A 27 27.438 17.803 -20.718 1.00 0.00 H new ATOM 0 HD3 ARG A 27 28.427 16.990 -19.521 1.00 0.00 H new ATOM 0 HE ARG A 27 25.720 16.234 -19.032 1.00 0.00 H new ATOM 0 HH11 ARG A 27 28.158 15.586 -21.682 1.00 0.00 H new ATOM 0 HH12 ARG A 27 27.356 14.063 -22.080 1.00 0.00 H new ATOM 0 HH21 ARG A 27 24.864 14.340 -19.658 1.00 0.00 H new ATOM 0 HH22 ARG A 27 25.560 13.388 -20.974 1.00 0.00 H new ATOM 429 N CYS A 28 24.539 21.160 -15.946 1.00 0.00 N ATOM 430 CA CYS A 28 24.016 21.057 -14.567 1.00 0.00 C ATOM 431 C CYS A 28 22.702 20.239 -14.343 1.00 0.00 C ATOM 432 O CYS A 28 22.698 19.444 -13.397 1.00 0.00 O ATOM 433 CB CYS A 28 23.934 22.480 -13.985 1.00 0.00 C ATOM 434 SG CYS A 28 23.729 22.400 -12.204 1.00 0.00 S ATOM 0 H CYS A 28 24.593 22.125 -16.272 1.00 0.00 H new ATOM 0 HA CYS A 28 24.728 20.436 -14.024 1.00 0.00 H new ATOM 0 HB2 CYS A 28 24.839 23.036 -14.231 1.00 0.00 H new ATOM 0 HB3 CYS A 28 23.098 23.018 -14.432 1.00 0.00 H new ATOM 439 N GLU A 29 21.638 20.413 -15.173 1.00 0.00 N ATOM 440 CA GLU A 29 20.348 19.680 -15.032 1.00 0.00 C ATOM 441 C GLU A 29 19.891 19.343 -16.458 1.00 0.00 C ATOM 442 O GLU A 29 19.664 20.265 -17.275 1.00 0.00 O ATOM 443 CB GLU A 29 19.260 20.487 -14.266 1.00 0.00 C ATOM 444 CG GLU A 29 19.431 20.579 -12.735 1.00 0.00 C ATOM 445 CD GLU A 29 18.335 21.419 -12.094 1.00 0.00 C ATOM 446 OE1 GLU A 29 18.486 22.595 -11.766 1.00 0.00 O ATOM 447 OE2 GLU A 29 17.175 20.708 -11.930 1.00 0.00 O ATOM 448 OXT GLU A 29 19.755 18.139 -16.764 1.00 0.00 O ATOM 0 H GLU A 29 21.650 21.064 -15.958 1.00 0.00 H new ATOM 0 HA GLU A 29 20.497 18.784 -14.430 1.00 0.00 H new ATOM 0 HB2 GLU A 29 19.237 21.499 -14.670 1.00 0.00 H new ATOM 0 HB3 GLU A 29 18.289 20.038 -14.476 1.00 0.00 H new ATOM 0 HG2 GLU A 29 19.418 19.577 -12.307 1.00 0.00 H new ATOM 0 HG3 GLU A 29 20.404 21.012 -12.503 1.00 0.00 H new TER 456 GLU A 29