USER MOD reduce.3.24.130724 H: found=0, std=0, add=224, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 222 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 VAL N :NH3+ 141:sc= -0.375 (180deg=-0.478) USER MOD Single : A 2 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 12 SER OG : rot 180:sc= 0 USER MOD Single : A 13 SER OG : rot 180:sc= 0 USER MOD Single : A 19 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 22 THR OG1 : rot 180:sc= 0 USER MOD Single : A 29 LYS NZ :NH3+ -177:sc= 0 (180deg=-0.00385) USER MOD Single : A 30 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N VAL A 1 1.329 0.000 0.000 1.00 3.00 N ATOM 2 CA VAL A 1 2.094 -0.002 -1.242 1.00 12.15 C ATOM 3 C VAL A 1 2.490 1.414 -1.645 1.00 23.21 C ATOM 4 O VAL A 1 2.195 2.378 -0.939 1.00 53.52 O ATOM 5 CB VAL A 1 1.297 -0.647 -2.391 1.00 35.14 C ATOM 6 CG1 VAL A 1 1.138 -2.142 -2.158 1.00 3.15 C ATOM 7 CG2 VAL A 1 -0.060 0.024 -2.540 1.00 14.24 C ATOM 0 H1 VAL A 1 0.566 -0.704 -0.061 1.00 3.00 H new ATOM 0 H2 VAL A 1 1.956 -0.238 0.795 1.00 3.00 H new ATOM 0 H3 VAL A 1 0.919 0.943 0.153 1.00 3.00 H new ATOM 0 HA VAL A 1 2.993 -0.590 -1.059 1.00 12.15 H new ATOM 0 HB VAL A 1 1.852 -0.505 -3.319 1.00 35.14 H new ATOM 0 HG11 VAL A 1 0.572 -2.580 -2.980 1.00 3.15 H new ATOM 0 HG12 VAL A 1 2.122 -2.609 -2.105 1.00 3.15 H new ATOM 0 HG13 VAL A 1 0.606 -2.310 -1.222 1.00 3.15 H new ATOM 0 HG21 VAL A 1 -0.610 -0.444 -3.356 1.00 14.24 H new ATOM 0 HG22 VAL A 1 -0.624 -0.085 -1.613 1.00 14.24 H new ATOM 0 HG23 VAL A 1 0.080 1.083 -2.757 1.00 14.24 H new ATOM 17 N LYS A 2 3.161 1.532 -2.786 1.00 25.05 N ATOM 18 CA LYS A 2 3.598 2.830 -3.286 1.00 1.00 C ATOM 19 C LYS A 2 2.451 3.561 -3.975 1.00 53.34 C ATOM 20 O LYS A 2 2.492 4.779 -4.147 1.00 71.21 O ATOM 21 CB LYS A 2 4.766 2.658 -4.260 1.00 74.42 C ATOM 22 CG LYS A 2 4.342 2.185 -5.640 1.00 33.20 C ATOM 23 CD LYS A 2 4.083 3.354 -6.575 1.00 42.21 C ATOM 24 CE LYS A 2 5.333 3.731 -7.355 1.00 63.14 C ATOM 25 NZ LYS A 2 5.025 4.049 -8.777 1.00 51.01 N ATOM 0 H LYS A 2 3.414 0.744 -3.382 1.00 25.05 H new ATOM 0 HA LYS A 2 3.928 3.427 -2.436 1.00 1.00 H new ATOM 0 HB2 LYS A 2 5.291 3.608 -4.356 1.00 74.42 H new ATOM 0 HB3 LYS A 2 5.475 1.943 -3.842 1.00 74.42 H new ATOM 0 HG2 LYS A 2 5.118 1.546 -6.061 1.00 33.20 H new ATOM 0 HG3 LYS A 2 3.440 1.578 -5.556 1.00 33.20 H new ATOM 0 HD2 LYS A 2 3.284 3.096 -7.269 1.00 42.21 H new ATOM 0 HD3 LYS A 2 3.739 4.213 -5.999 1.00 42.21 H new ATOM 0 HE2 LYS A 2 5.808 4.592 -6.885 1.00 63.14 H new ATOM 0 HE3 LYS A 2 6.049 2.910 -7.313 1.00 63.14 H new ATOM 0 HZ1 LYS A 2 5.903 4.301 -9.274 1.00 51.01 H new ATOM 0 HZ2 LYS A 2 4.595 3.219 -9.233 1.00 51.01 H new ATOM 0 HZ3 LYS A 2 4.362 4.849 -8.818 1.00 51.01 H new ATOM 39 N GLY A 3 1.426 2.810 -4.368 1.00 23.25 N ATOM 40 CA GLY A 3 0.282 3.405 -5.032 1.00 74.53 C ATOM 41 C GLY A 3 -0.504 4.327 -4.121 1.00 25.11 C ATOM 42 O GLY A 3 -1.025 5.351 -4.563 1.00 23.02 O ATOM 0 H GLY A 3 1.368 1.800 -4.238 1.00 23.25 H new ATOM 0 HA2 GLY A 3 0.622 3.964 -5.903 1.00 74.53 H new ATOM 0 HA3 GLY A 3 -0.374 2.614 -5.397 1.00 74.53 H new ATOM 46 N ARG A 4 -0.590 3.963 -2.846 1.00 10.03 N ATOM 47 CA ARG A 4 -1.320 4.764 -1.870 1.00 40.04 C ATOM 48 C ARG A 4 -0.624 6.102 -1.636 1.00 35.21 C ATOM 49 O ARG A 4 -1.277 7.138 -1.510 1.00 54.21 O ATOM 50 CB ARG A 4 -1.448 4.005 -0.548 1.00 62.15 C ATOM 51 CG ARG A 4 -2.783 3.298 -0.379 1.00 2.24 C ATOM 52 CD ARG A 4 -2.806 1.967 -1.114 1.00 0.23 C ATOM 53 NE ARG A 4 -3.636 2.019 -2.314 1.00 53.30 N ATOM 54 CZ ARG A 4 -3.867 0.969 -3.094 1.00 14.02 C ATOM 55 NH1 ARG A 4 -3.334 -0.209 -2.801 1.00 2.24 N ATOM 56 NH2 ARG A 4 -4.634 1.096 -4.169 1.00 72.33 N ATOM 0 H ARG A 4 -0.163 3.119 -2.464 1.00 10.03 H new ATOM 0 HA ARG A 4 -2.316 4.957 -2.268 1.00 40.04 H new ATOM 0 HB2 ARG A 4 -0.646 3.270 -0.482 1.00 62.15 H new ATOM 0 HB3 ARG A 4 -1.309 4.703 0.277 1.00 62.15 H new ATOM 0 HG2 ARG A 4 -2.977 3.133 0.681 1.00 2.24 H new ATOM 0 HG3 ARG A 4 -3.584 3.936 -0.754 1.00 2.24 H new ATOM 0 HD2 ARG A 4 -1.789 1.687 -1.389 1.00 0.23 H new ATOM 0 HD3 ARG A 4 -3.181 1.191 -0.447 1.00 0.23 H new ATOM 0 HE ARG A 4 -4.062 2.911 -2.567 1.00 53.30 H new ATOM 0 HH11 ARG A 4 -2.745 -0.311 -1.975 1.00 2.24 H new ATOM 0 HH12 ARG A 4 -3.513 -1.014 -3.402 1.00 2.24 H new ATOM 0 HH21 ARG A 4 -5.047 2.000 -4.397 1.00 72.33 H new ATOM 0 HH22 ARG A 4 -4.811 0.289 -4.767 1.00 72.33 H new ATOM 70 N ILE A 5 0.703 6.071 -1.578 1.00 34.42 N ATOM 71 CA ILE A 5 1.486 7.280 -1.359 1.00 52.30 C ATOM 72 C ILE A 5 1.754 8.007 -2.673 1.00 32.33 C ATOM 73 O ILE A 5 2.068 9.197 -2.683 1.00 11.12 O ATOM 74 CB ILE A 5 2.830 6.965 -0.676 1.00 71.13 C ATOM 75 CG1 ILE A 5 3.545 8.260 -0.286 1.00 15.15 C ATOM 76 CG2 ILE A 5 3.706 6.126 -1.594 1.00 43.24 C ATOM 77 CD1 ILE A 5 4.124 8.233 1.112 1.00 71.25 C ATOM 0 H ILE A 5 1.258 5.221 -1.680 1.00 34.42 H new ATOM 0 HA ILE A 5 0.897 7.923 -0.704 1.00 52.30 H new ATOM 0 HB ILE A 5 2.635 6.393 0.231 1.00 71.13 H new ATOM 0 HG12 ILE A 5 4.347 8.452 -0.999 1.00 15.15 H new ATOM 0 HG13 ILE A 5 2.844 9.091 -0.364 1.00 15.15 H new ATOM 0 HG21 ILE A 5 4.652 5.911 -1.098 1.00 43.24 H new ATOM 0 HG22 ILE A 5 3.198 5.190 -1.827 1.00 43.24 H new ATOM 0 HG23 ILE A 5 3.896 6.674 -2.517 1.00 43.24 H new ATOM 0 HD11 ILE A 5 4.616 9.183 1.321 1.00 71.25 H new ATOM 0 HD12 ILE A 5 3.324 8.073 1.834 1.00 71.25 H new ATOM 0 HD13 ILE A 5 4.850 7.424 1.189 1.00 71.25 H new ATOM 89 N ASP A 6 1.626 7.283 -3.779 1.00 70.02 N ATOM 90 CA ASP A 6 1.851 7.859 -5.100 1.00 24.11 C ATOM 91 C ASP A 6 0.759 8.866 -5.447 1.00 63.23 C ATOM 92 O ASP A 6 1.021 9.883 -6.088 1.00 53.23 O ATOM 93 CB ASP A 6 1.901 6.756 -6.159 1.00 4.42 C ATOM 94 CG ASP A 6 1.907 7.309 -7.570 1.00 44.34 C ATOM 95 OD1 ASP A 6 2.957 7.835 -7.998 1.00 12.14 O ATOM 96 OD2 ASP A 6 0.863 7.215 -8.248 1.00 41.43 O ATOM 0 H ASP A 6 1.368 6.296 -3.788 1.00 70.02 H new ATOM 0 HA ASP A 6 2.808 8.380 -5.084 1.00 24.11 H new ATOM 0 HB2 ASP A 6 2.793 6.149 -6.006 1.00 4.42 H new ATOM 0 HB3 ASP A 6 1.042 6.097 -6.034 1.00 4.42 H new ATOM 101 N ALA A 7 -0.465 8.574 -5.020 1.00 61.04 N ATOM 102 CA ALA A 7 -1.596 9.454 -5.285 1.00 73.15 C ATOM 103 C ALA A 7 -1.362 10.842 -4.699 1.00 23.35 C ATOM 104 O ALA A 7 -1.407 11.854 -5.398 1.00 70.21 O ATOM 105 CB ALA A 7 -2.876 8.851 -4.725 1.00 52.33 C ATOM 0 H ALA A 7 -0.699 7.735 -4.489 1.00 61.04 H new ATOM 0 HA ALA A 7 -1.698 9.558 -6.365 1.00 73.15 H new ATOM 0 HB1 ALA A 7 -3.713 9.519 -4.930 1.00 52.33 H new ATOM 0 HB2 ALA A 7 -3.059 7.885 -5.195 1.00 52.33 H new ATOM 0 HB3 ALA A 7 -2.774 8.717 -3.648 1.00 52.33 H new ATOM 111 N PRO A 8 -1.105 10.893 -3.383 1.00 14.11 N ATOM 112 CA PRO A 8 -0.859 12.152 -2.673 1.00 62.31 C ATOM 113 C PRO A 8 0.475 12.782 -3.057 1.00 45.11 C ATOM 114 O PRO A 8 0.629 14.003 -3.023 1.00 14.12 O ATOM 115 CB PRO A 8 -0.848 11.732 -1.201 1.00 11.41 C ATOM 116 CG PRO A 8 -0.460 10.294 -1.220 1.00 13.15 C ATOM 117 CD PRO A 8 -1.036 9.726 -2.487 1.00 51.32 C ATOM 0 HA PRO A 8 -1.609 12.907 -2.910 1.00 62.31 H new ATOM 0 HB2 PRO A 8 -0.138 12.326 -0.625 1.00 11.41 H new ATOM 0 HB3 PRO A 8 -1.827 11.872 -0.742 1.00 11.41 H new ATOM 0 HG2 PRO A 8 0.624 10.182 -1.200 1.00 13.15 H new ATOM 0 HG3 PRO A 8 -0.851 9.773 -0.346 1.00 13.15 H new ATOM 0 HD2 PRO A 8 -0.403 8.940 -2.899 1.00 51.32 H new ATOM 0 HD3 PRO A 8 -2.020 9.288 -2.320 1.00 51.32 H new ATOM 125 N ASP A 9 1.438 11.942 -3.423 1.00 14.32 N ATOM 126 CA ASP A 9 2.759 12.418 -3.815 1.00 62.11 C ATOM 127 C ASP A 9 2.753 12.909 -5.259 1.00 43.42 C ATOM 128 O ASP A 9 3.657 13.629 -5.685 1.00 22.12 O ATOM 129 CB ASP A 9 3.796 11.306 -3.646 1.00 73.00 C ATOM 130 CG ASP A 9 4.116 11.030 -2.190 1.00 61.42 C ATOM 131 OD1 ASP A 9 3.221 11.216 -1.340 1.00 33.05 O ATOM 132 OD2 ASP A 9 5.262 10.626 -1.902 1.00 11.14 O ATOM 0 H ASP A 9 1.328 10.929 -3.456 1.00 14.32 H new ATOM 0 HA ASP A 9 3.024 13.253 -3.167 1.00 62.11 H new ATOM 0 HB2 ASP A 9 3.425 10.393 -4.113 1.00 73.00 H new ATOM 0 HB3 ASP A 9 4.711 11.583 -4.170 1.00 73.00 H new ATOM 137 N PHE A 10 1.729 12.515 -6.009 1.00 1.52 N ATOM 138 CA PHE A 10 1.606 12.914 -7.406 1.00 44.21 C ATOM 139 C PHE A 10 1.585 14.434 -7.538 1.00 45.22 C ATOM 140 O PHE A 10 2.378 15.030 -8.268 1.00 11.20 O ATOM 141 CB PHE A 10 0.336 12.320 -8.018 1.00 42.23 C ATOM 142 CG PHE A 10 0.574 11.609 -9.320 1.00 11.12 C ATOM 143 CD1 PHE A 10 1.206 12.253 -10.371 1.00 52.52 C ATOM 144 CD2 PHE A 10 0.166 10.296 -9.492 1.00 1.14 C ATOM 145 CE1 PHE A 10 1.425 11.602 -11.570 1.00 30.41 C ATOM 146 CE2 PHE A 10 0.383 9.639 -10.688 1.00 60.11 C ATOM 147 CZ PHE A 10 1.014 10.292 -11.728 1.00 43.32 C ATOM 0 H PHE A 10 0.972 11.920 -5.672 1.00 1.52 H new ATOM 0 HA PHE A 10 2.473 12.532 -7.945 1.00 44.21 H new ATOM 0 HB2 PHE A 10 -0.108 11.622 -7.308 1.00 42.23 H new ATOM 0 HB3 PHE A 10 -0.389 13.118 -8.176 1.00 42.23 H new ATOM 0 HD1 PHE A 10 1.531 13.276 -10.252 1.00 52.52 H new ATOM 0 HD2 PHE A 10 -0.327 9.780 -8.682 1.00 1.14 H new ATOM 0 HE1 PHE A 10 1.917 12.116 -12.383 1.00 30.41 H new ATOM 0 HE2 PHE A 10 0.059 8.616 -10.809 1.00 60.11 H new ATOM 0 HZ PHE A 10 1.186 9.780 -12.663 1.00 43.32 H new ATOM 157 N PRO A 11 0.656 15.078 -6.816 1.00 24.44 N ATOM 158 CA PRO A 11 0.509 16.536 -6.835 1.00 33.15 C ATOM 159 C PRO A 11 1.673 17.245 -6.151 1.00 14.31 C ATOM 160 O PRO A 11 1.999 18.384 -6.484 1.00 4.42 O ATOM 161 CB PRO A 11 -0.790 16.771 -6.060 1.00 33.13 C ATOM 162 CG PRO A 11 -0.919 15.585 -5.168 1.00 33.32 C ATOM 163 CD PRO A 11 -0.321 14.431 -5.924 1.00 71.12 C ATOM 0 HA PRO A 11 0.493 16.931 -7.851 1.00 33.15 H new ATOM 0 HB2 PRO A 11 -0.746 17.696 -5.485 1.00 33.13 H new ATOM 0 HB3 PRO A 11 -1.643 16.855 -6.733 1.00 33.13 H new ATOM 0 HG2 PRO A 11 -0.396 15.747 -4.225 1.00 33.32 H new ATOM 0 HG3 PRO A 11 -1.964 15.392 -4.924 1.00 33.32 H new ATOM 0 HD2 PRO A 11 0.158 13.717 -5.254 1.00 71.12 H new ATOM 0 HD3 PRO A 11 -1.078 13.883 -6.486 1.00 71.12 H new ATOM 171 N SER A 12 2.295 16.564 -5.194 1.00 11.41 N ATOM 172 CA SER A 12 3.421 17.131 -4.461 1.00 12.31 C ATOM 173 C SER A 12 4.717 16.977 -5.251 1.00 73.33 C ATOM 174 O SER A 12 5.706 17.658 -4.982 1.00 51.11 O ATOM 175 CB SER A 12 3.560 16.456 -3.095 1.00 55.11 C ATOM 176 OG SER A 12 2.876 17.188 -2.093 1.00 11.04 O ATOM 0 H SER A 12 2.038 15.619 -4.908 1.00 11.41 H new ATOM 0 HA SER A 12 3.229 18.194 -4.315 1.00 12.31 H new ATOM 0 HB2 SER A 12 3.162 15.442 -3.145 1.00 55.11 H new ATOM 0 HB3 SER A 12 4.615 16.372 -2.833 1.00 55.11 H new ATOM 0 HG SER A 12 2.978 16.735 -1.230 1.00 11.04 H new ATOM 182 N SER A 13 4.703 16.075 -6.228 1.00 53.52 N ATOM 183 CA SER A 13 5.877 15.827 -7.056 1.00 41.42 C ATOM 184 C SER A 13 6.332 17.107 -7.751 1.00 53.14 C ATOM 185 O SER A 13 7.494 17.507 -7.674 1.00 34.11 O ATOM 186 CB SER A 13 5.575 14.748 -8.097 1.00 75.21 C ATOM 187 OG SER A 13 6.586 13.756 -8.112 1.00 22.44 O ATOM 0 H SER A 13 3.892 15.504 -6.465 1.00 53.52 H new ATOM 0 HA SER A 13 6.681 15.481 -6.407 1.00 41.42 H new ATOM 0 HB2 SER A 13 4.612 14.287 -7.878 1.00 75.21 H new ATOM 0 HB3 SER A 13 5.493 15.203 -9.084 1.00 75.21 H new ATOM 0 HG SER A 13 6.368 13.077 -8.785 1.00 22.44 H new ATOM 193 N PRO A 14 5.394 17.766 -8.448 1.00 70.13 N ATOM 194 CA PRO A 14 5.673 19.010 -9.171 1.00 2.40 C ATOM 195 C PRO A 14 5.936 20.181 -8.230 1.00 32.03 C ATOM 196 O PRO A 14 6.602 21.148 -8.597 1.00 64.24 O ATOM 197 CB PRO A 14 4.393 19.248 -9.976 1.00 10.13 C ATOM 198 CG PRO A 14 3.327 18.544 -9.209 1.00 3.22 C ATOM 199 CD PRO A 14 3.989 17.347 -8.584 1.00 12.11 C ATOM 0 HA PRO A 14 6.570 18.932 -9.785 1.00 2.40 H new ATOM 0 HB2 PRO A 14 4.176 20.312 -10.070 1.00 10.13 H new ATOM 0 HB3 PRO A 14 4.481 18.851 -10.987 1.00 10.13 H new ATOM 0 HG2 PRO A 14 2.899 19.196 -8.447 1.00 3.22 H new ATOM 0 HG3 PRO A 14 2.510 18.241 -9.864 1.00 3.22 H new ATOM 0 HD2 PRO A 14 3.547 17.102 -7.618 1.00 12.11 H new ATOM 0 HD3 PRO A 14 3.893 16.461 -9.212 1.00 12.11 H new ATOM 207 N ALA A 15 5.408 20.086 -7.014 1.00 12.53 N ATOM 208 CA ALA A 15 5.588 21.137 -6.019 1.00 74.31 C ATOM 209 C ALA A 15 6.951 21.026 -5.345 1.00 12.44 C ATOM 210 O ALA A 15 7.616 22.033 -5.101 1.00 3.41 O ATOM 211 CB ALA A 15 4.477 21.077 -4.981 1.00 74.53 C ATOM 0 H ALA A 15 4.852 19.293 -6.694 1.00 12.53 H new ATOM 0 HA ALA A 15 5.541 22.099 -6.529 1.00 74.31 H new ATOM 0 HB1 ALA A 15 4.624 21.867 -4.245 1.00 74.53 H new ATOM 0 HB2 ALA A 15 3.513 21.213 -5.471 1.00 74.53 H new ATOM 0 HB3 ALA A 15 4.497 20.108 -4.482 1.00 74.53 H new ATOM 217 N ILE A 16 7.360 19.798 -5.045 1.00 52.30 N ATOM 218 CA ILE A 16 8.644 19.558 -4.399 1.00 20.31 C ATOM 219 C ILE A 16 9.799 19.796 -5.366 1.00 30.42 C ATOM 220 O ILE A 16 10.828 20.363 -4.994 1.00 75.52 O ATOM 221 CB ILE A 16 8.737 18.122 -3.849 1.00 3.22 C ATOM 222 CG1 ILE A 16 7.820 17.957 -2.635 1.00 50.23 C ATOM 223 CG2 ILE A 16 10.175 17.788 -3.482 1.00 4.02 C ATOM 224 CD1 ILE A 16 8.214 18.821 -1.458 1.00 2.11 C ATOM 0 H ILE A 16 6.821 18.954 -5.239 1.00 52.30 H new ATOM 0 HA ILE A 16 8.717 20.262 -3.570 1.00 20.31 H new ATOM 0 HB ILE A 16 8.410 17.430 -4.625 1.00 3.22 H new ATOM 0 HG12 ILE A 16 6.798 18.199 -2.927 1.00 50.23 H new ATOM 0 HG13 ILE A 16 7.825 16.912 -2.326 1.00 50.23 H new ATOM 0 HG21 ILE A 16 10.225 16.770 -3.095 1.00 4.02 H new ATOM 0 HG22 ILE A 16 10.805 17.871 -4.368 1.00 4.02 H new ATOM 0 HG23 ILE A 16 10.527 18.484 -2.720 1.00 4.02 H new ATOM 0 HD11 ILE A 16 7.520 18.652 -0.634 1.00 2.11 H new ATOM 0 HD12 ILE A 16 9.224 18.564 -1.140 1.00 2.11 H new ATOM 0 HD13 ILE A 16 8.182 19.871 -1.750 1.00 2.11 H new ATOM 236 N LEU A 17 9.622 19.361 -6.608 1.00 61.44 N ATOM 237 CA LEU A 17 10.649 19.528 -7.631 1.00 71.30 C ATOM 238 C LEU A 17 10.758 20.987 -8.060 1.00 54.41 C ATOM 239 O LEU A 17 11.829 21.454 -8.444 1.00 3.23 O ATOM 240 CB LEU A 17 10.336 18.650 -8.844 1.00 23.41 C ATOM 241 CG LEU A 17 11.022 17.283 -8.878 1.00 11.21 C ATOM 242 CD1 LEU A 17 10.230 16.310 -9.737 1.00 70.12 C ATOM 243 CD2 LEU A 17 12.448 17.415 -9.393 1.00 74.44 C ATOM 0 H LEU A 17 8.777 18.890 -6.932 1.00 61.44 H new ATOM 0 HA LEU A 17 11.604 19.221 -7.205 1.00 71.30 H new ATOM 0 HB2 LEU A 17 9.258 18.494 -8.886 1.00 23.41 H new ATOM 0 HB3 LEU A 17 10.615 19.197 -9.745 1.00 23.41 H new ATOM 0 HG LEU A 17 11.059 16.890 -7.862 1.00 11.21 H new ATOM 0 HD11 LEU A 17 10.733 15.343 -9.750 1.00 70.12 H new ATOM 0 HD12 LEU A 17 9.228 16.193 -9.324 1.00 70.12 H new ATOM 0 HD13 LEU A 17 10.160 16.696 -10.754 1.00 70.12 H new ATOM 0 HD21 LEU A 17 12.921 16.433 -9.410 1.00 74.44 H new ATOM 0 HD22 LEU A 17 12.434 17.829 -10.401 1.00 74.44 H new ATOM 0 HD23 LEU A 17 13.012 18.078 -8.737 1.00 74.44 H new ATOM 255 N GLY A 18 9.640 21.704 -7.990 1.00 51.44 N ATOM 256 CA GLY A 18 9.632 23.104 -8.373 1.00 14.32 C ATOM 257 C GLY A 18 10.143 24.010 -7.270 1.00 24.41 C ATOM 258 O GLY A 18 10.719 25.064 -7.539 1.00 11.34 O ATOM 0 H GLY A 18 8.740 21.340 -7.675 1.00 51.44 H new ATOM 0 HA2 GLY A 18 10.247 23.238 -9.263 1.00 14.32 H new ATOM 0 HA3 GLY A 18 8.617 23.399 -8.640 1.00 14.32 H new ATOM 262 N LYS A 19 9.933 23.599 -6.024 1.00 35.20 N ATOM 263 CA LYS A 19 10.376 24.380 -4.875 1.00 72.41 C ATOM 264 C LYS A 19 11.863 24.166 -4.613 1.00 62.22 C ATOM 265 O LYS A 19 12.560 25.073 -4.159 1.00 35.15 O ATOM 266 CB LYS A 19 9.568 23.999 -3.632 1.00 4.41 C ATOM 267 CG LYS A 19 8.397 24.927 -3.360 1.00 51.23 C ATOM 268 CD LYS A 19 7.356 24.849 -4.464 1.00 40.14 C ATOM 269 CE LYS A 19 6.491 26.100 -4.505 1.00 22.33 C ATOM 270 NZ LYS A 19 5.084 25.814 -4.108 1.00 44.24 N ATOM 0 H LYS A 19 9.458 22.729 -5.784 1.00 35.20 H new ATOM 0 HA LYS A 19 10.212 25.434 -5.098 1.00 72.41 H new ATOM 0 HB2 LYS A 19 9.195 22.982 -3.749 1.00 4.41 H new ATOM 0 HB3 LYS A 19 10.229 23.998 -2.765 1.00 4.41 H new ATOM 0 HG2 LYS A 19 7.938 24.665 -2.407 1.00 51.23 H new ATOM 0 HG3 LYS A 19 8.757 25.952 -3.270 1.00 51.23 H new ATOM 0 HD2 LYS A 19 7.853 24.717 -5.425 1.00 40.14 H new ATOM 0 HD3 LYS A 19 6.725 23.974 -4.309 1.00 40.14 H new ATOM 0 HE2 LYS A 19 6.910 26.854 -3.839 1.00 22.33 H new ATOM 0 HE3 LYS A 19 6.507 26.520 -5.511 1.00 22.33 H new ATOM 0 HZ1 LYS A 19 4.527 26.691 -4.149 1.00 44.24 H new ATOM 0 HZ2 LYS A 19 4.675 25.114 -4.759 1.00 44.24 H new ATOM 0 HZ3 LYS A 19 5.066 25.437 -3.139 1.00 44.24 H new ATOM 284 N ALA A 20 12.344 22.961 -4.904 1.00 54.45 N ATOM 285 CA ALA A 20 13.749 22.630 -4.704 1.00 11.43 C ATOM 286 C ALA A 20 14.639 23.408 -5.667 1.00 1.10 C ATOM 287 O ALA A 20 15.768 23.766 -5.332 1.00 52.41 O ATOM 288 CB ALA A 20 13.968 21.134 -4.871 1.00 13.01 C ATOM 0 H ALA A 20 11.780 22.198 -5.279 1.00 54.45 H new ATOM 0 HA ALA A 20 14.022 22.915 -3.688 1.00 11.43 H new ATOM 0 HB1 ALA A 20 15.022 20.901 -4.719 1.00 13.01 H new ATOM 0 HB2 ALA A 20 13.368 20.594 -4.138 1.00 13.01 H new ATOM 0 HB3 ALA A 20 13.671 20.833 -5.876 1.00 13.01 H new ATOM 294 N ALA A 21 14.124 23.665 -6.865 1.00 1.22 N ATOM 295 CA ALA A 21 14.872 24.402 -7.876 1.00 63.51 C ATOM 296 C ALA A 21 14.978 25.879 -7.513 1.00 64.21 C ATOM 297 O ALA A 21 16.026 26.501 -7.695 1.00 72.54 O ATOM 298 CB ALA A 21 14.219 24.237 -9.240 1.00 72.12 C ATOM 0 H ALA A 21 13.192 23.374 -7.159 1.00 1.22 H new ATOM 0 HA ALA A 21 15.881 23.992 -7.916 1.00 63.51 H new ATOM 0 HB1 ALA A 21 14.788 24.793 -9.985 1.00 72.12 H new ATOM 0 HB2 ALA A 21 14.202 23.181 -9.510 1.00 72.12 H new ATOM 0 HB3 ALA A 21 13.199 24.619 -9.204 1.00 72.12 H new ATOM 304 N THR A 22 13.887 26.437 -6.999 1.00 0.14 N ATOM 305 CA THR A 22 13.857 27.842 -6.612 1.00 31.11 C ATOM 306 C THR A 22 14.493 28.049 -5.242 1.00 61.12 C ATOM 307 O THR A 22 14.951 29.145 -4.919 1.00 51.10 O ATOM 308 CB THR A 22 12.416 28.386 -6.584 1.00 1.14 C ATOM 309 OG1 THR A 22 12.427 29.786 -6.281 1.00 31.43 O ATOM 310 CG2 THR A 22 11.578 27.645 -5.553 1.00 1.35 C ATOM 0 H THR A 22 13.012 25.937 -6.841 1.00 0.14 H new ATOM 0 HA THR A 22 14.430 28.389 -7.361 1.00 31.11 H new ATOM 0 HB THR A 22 11.973 28.231 -7.568 1.00 1.14 H new ATOM 0 HG1 THR A 22 11.508 30.125 -6.267 1.00 31.43 H new ATOM 0 HG21 THR A 22 10.565 28.046 -5.551 1.00 1.35 H new ATOM 0 HG22 THR A 22 11.548 26.584 -5.803 1.00 1.35 H new ATOM 0 HG23 THR A 22 12.020 27.772 -4.565 1.00 1.35 H new ATOM 318 N ASP A 23 14.519 26.989 -4.441 1.00 43.51 N ATOM 319 CA ASP A 23 15.102 27.055 -3.106 1.00 34.23 C ATOM 320 C ASP A 23 16.625 27.084 -3.178 1.00 61.12 C ATOM 321 O ASP A 23 17.280 27.787 -2.409 1.00 24.02 O ATOM 322 CB ASP A 23 14.641 25.862 -2.266 1.00 62.04 C ATOM 323 CG ASP A 23 13.307 26.110 -1.591 1.00 75.35 C ATOM 324 OD1 ASP A 23 12.568 27.008 -2.047 1.00 44.24 O ATOM 325 OD2 ASP A 23 13.000 25.404 -0.608 1.00 14.51 O ATOM 0 H ASP A 23 14.143 26.075 -4.693 1.00 43.51 H new ATOM 0 HA ASP A 23 14.762 27.976 -2.633 1.00 34.23 H new ATOM 0 HB2 ASP A 23 14.564 24.981 -2.903 1.00 62.04 H new ATOM 0 HB3 ASP A 23 15.393 25.643 -1.508 1.00 62.04 H new ATOM 330 N VAL A 24 17.183 26.314 -4.107 1.00 42.44 N ATOM 331 CA VAL A 24 18.630 26.252 -4.281 1.00 35.24 C ATOM 332 C VAL A 24 19.165 27.537 -4.902 1.00 12.03 C ATOM 333 O VAL A 24 20.265 27.984 -4.578 1.00 41.51 O ATOM 334 CB VAL A 24 19.038 25.058 -5.165 1.00 12.53 C ATOM 335 CG1 VAL A 24 20.545 25.038 -5.371 1.00 74.34 C ATOM 336 CG2 VAL A 24 18.558 23.752 -4.551 1.00 14.13 C ATOM 0 H VAL A 24 16.655 25.724 -4.751 1.00 42.44 H new ATOM 0 HA VAL A 24 19.063 26.125 -3.289 1.00 35.24 H new ATOM 0 HB VAL A 24 18.563 25.170 -6.140 1.00 12.53 H new ATOM 0 HG11 VAL A 24 20.815 24.188 -5.998 1.00 74.34 H new ATOM 0 HG12 VAL A 24 20.858 25.962 -5.858 1.00 74.34 H new ATOM 0 HG13 VAL A 24 21.043 24.950 -4.405 1.00 74.34 H new ATOM 0 HG21 VAL A 24 18.855 22.919 -5.189 1.00 14.13 H new ATOM 0 HG22 VAL A 24 19.003 23.629 -3.563 1.00 14.13 H new ATOM 0 HG23 VAL A 24 17.472 23.770 -4.460 1.00 14.13 H new ATOM 346 N VAL A 25 18.379 28.128 -5.796 1.00 74.43 N ATOM 347 CA VAL A 25 18.772 29.363 -6.463 1.00 3.35 C ATOM 348 C VAL A 25 18.767 30.538 -5.490 1.00 63.53 C ATOM 349 O VAL A 25 19.618 31.424 -5.567 1.00 33.30 O ATOM 350 CB VAL A 25 17.839 29.686 -7.645 1.00 31.35 C ATOM 351 CG1 VAL A 25 18.245 30.994 -8.305 1.00 4.33 C ATOM 352 CG2 VAL A 25 17.844 28.546 -8.653 1.00 14.44 C ATOM 0 H VAL A 25 17.465 27.771 -6.075 1.00 74.43 H new ATOM 0 HA VAL A 25 19.783 29.210 -6.840 1.00 3.35 H new ATOM 0 HB VAL A 25 16.824 29.800 -7.264 1.00 31.35 H new ATOM 0 HG11 VAL A 25 17.574 31.205 -9.138 1.00 4.33 H new ATOM 0 HG12 VAL A 25 18.185 31.803 -7.577 1.00 4.33 H new ATOM 0 HG13 VAL A 25 19.267 30.913 -8.674 1.00 4.33 H new ATOM 0 HG21 VAL A 25 17.180 28.790 -9.482 1.00 14.44 H new ATOM 0 HG22 VAL A 25 18.856 28.398 -9.030 1.00 14.44 H new ATOM 0 HG23 VAL A 25 17.500 27.632 -8.170 1.00 14.44 H new ATOM 362 N ALA A 26 17.803 30.537 -4.575 1.00 64.03 N ATOM 363 CA ALA A 26 17.689 31.601 -3.586 1.00 31.03 C ATOM 364 C ALA A 26 18.668 31.389 -2.436 1.00 31.01 C ATOM 365 O ALA A 26 19.174 32.348 -1.855 1.00 4.22 O ATOM 366 CB ALA A 26 16.263 31.681 -3.060 1.00 4.33 C ATOM 0 H ALA A 26 17.090 29.811 -4.498 1.00 64.03 H new ATOM 0 HA ALA A 26 17.939 32.544 -4.072 1.00 31.03 H new ATOM 0 HB1 ALA A 26 16.192 32.480 -2.322 1.00 4.33 H new ATOM 0 HB2 ALA A 26 15.582 31.888 -3.885 1.00 4.33 H new ATOM 0 HB3 ALA A 26 15.993 30.733 -2.595 1.00 4.33 H new ATOM 372 N ALA A 27 18.929 30.127 -2.112 1.00 61.35 N ATOM 373 CA ALA A 27 19.849 29.789 -1.033 1.00 15.42 C ATOM 374 C ALA A 27 21.243 30.343 -1.306 1.00 12.41 C ATOM 375 O ALA A 27 22.052 30.492 -0.390 1.00 61.32 O ATOM 376 CB ALA A 27 19.906 28.281 -0.841 1.00 1.24 C ATOM 0 H ALA A 27 18.516 29.321 -2.582 1.00 61.35 H new ATOM 0 HA ALA A 27 19.478 30.247 -0.116 1.00 15.42 H new ATOM 0 HB1 ALA A 27 20.597 28.043 -0.032 1.00 1.24 H new ATOM 0 HB2 ALA A 27 18.913 27.908 -0.591 1.00 1.24 H new ATOM 0 HB3 ALA A 27 20.249 27.810 -1.762 1.00 1.24 H new ATOM 382 N TRP A 28 21.516 30.647 -2.569 1.00 65.45 N ATOM 383 CA TRP A 28 22.814 31.184 -2.963 1.00 23.35 C ATOM 384 C TRP A 28 23.099 32.499 -2.246 1.00 12.03 C ATOM 385 O TRP A 28 24.255 32.872 -2.048 1.00 1.54 O ATOM 386 CB TRP A 28 22.866 31.392 -4.477 1.00 15.41 C ATOM 387 CG TRP A 28 24.045 30.735 -5.128 1.00 32.04 C ATOM 388 CD1 TRP A 28 24.324 29.398 -5.160 1.00 14.43 C ATOM 389 CD2 TRP A 28 25.104 31.385 -5.838 1.00 4.02 C ATOM 390 NE1 TRP A 28 25.493 29.178 -5.847 1.00 52.51 N ATOM 391 CE2 TRP A 28 25.991 30.381 -6.274 1.00 71.11 C ATOM 392 CE3 TRP A 28 25.390 32.717 -6.150 1.00 13.04 C ATOM 393 CZ2 TRP A 28 27.141 30.670 -7.003 1.00 62.54 C ATOM 394 CZ3 TRP A 28 26.532 33.002 -6.873 1.00 70.22 C ATOM 395 CH2 TRP A 28 27.396 31.982 -7.294 1.00 51.24 C ATOM 0 H TRP A 28 20.856 30.531 -3.338 1.00 65.45 H new ATOM 0 HA TRP A 28 23.579 30.462 -2.677 1.00 23.35 H new ATOM 0 HB2 TRP A 28 21.951 31.001 -4.922 1.00 15.41 H new ATOM 0 HB3 TRP A 28 22.892 32.461 -4.689 1.00 15.41 H new ATOM 0 HD1 TRP A 28 23.715 28.627 -4.711 1.00 14.43 H new ATOM 0 HE1 TRP A 28 25.921 28.267 -6.012 1.00 52.51 H new ATOM 0 HE3 TRP A 28 24.729 33.510 -5.831 1.00 13.04 H new ATOM 0 HZ2 TRP A 28 27.809 29.886 -7.328 1.00 62.54 H new ATOM 0 HZ3 TRP A 28 26.763 34.028 -7.118 1.00 70.22 H new ATOM 0 HH2 TRP A 28 28.280 32.237 -7.859 1.00 51.24 H new ATOM 406 N LYS A 29 22.037 33.198 -1.858 1.00 45.33 N ATOM 407 CA LYS A 29 22.173 34.472 -1.162 1.00 35.04 C ATOM 408 C LYS A 29 22.630 34.259 0.278 1.00 73.01 C ATOM 409 O LYS A 29 23.350 35.085 0.839 1.00 34.22 O ATOM 410 CB LYS A 29 20.843 35.230 -1.179 1.00 20.31 C ATOM 411 CG LYS A 29 19.811 34.669 -0.216 1.00 73.22 C ATOM 412 CD LYS A 29 18.396 34.898 -0.720 1.00 73.44 C ATOM 413 CE LYS A 29 17.803 36.179 -0.155 1.00 42.55 C ATOM 414 NZ LYS A 29 17.357 36.010 1.255 1.00 73.40 N ATOM 0 H LYS A 29 21.073 32.903 -2.014 1.00 45.33 H new ATOM 0 HA LYS A 29 22.928 35.063 -1.681 1.00 35.04 H new ATOM 0 HB2 LYS A 29 21.027 36.276 -0.932 1.00 20.31 H new ATOM 0 HB3 LYS A 29 20.435 35.208 -2.189 1.00 20.31 H new ATOM 0 HG2 LYS A 29 19.981 33.601 -0.080 1.00 73.22 H new ATOM 0 HG3 LYS A 29 19.931 35.138 0.761 1.00 73.22 H new ATOM 0 HD2 LYS A 29 18.400 34.947 -1.809 1.00 73.44 H new ATOM 0 HD3 LYS A 29 17.768 34.052 -0.442 1.00 73.44 H new ATOM 0 HE2 LYS A 29 18.544 36.976 -0.208 1.00 42.55 H new ATOM 0 HE3 LYS A 29 16.957 36.489 -0.769 1.00 42.55 H new ATOM 0 HZ1 LYS A 29 16.913 36.890 1.586 1.00 73.40 H new ATOM 0 HZ2 LYS A 29 16.669 35.232 1.311 1.00 73.40 H new ATOM 0 HZ3 LYS A 29 18.178 35.789 1.855 1.00 73.40 H new ATOM 428 N SER A 30 22.208 33.146 0.869 1.00 30.15 N ATOM 429 CA SER A 30 22.572 32.826 2.245 1.00 65.34 C ATOM 430 C SER A 30 24.054 32.474 2.346 1.00 35.21 C ATOM 431 O SER A 30 24.908 33.356 2.419 1.00 35.22 O ATOM 432 CB SER A 30 21.724 31.663 2.762 1.00 34.10 C ATOM 433 OG SER A 30 20.343 31.977 2.710 1.00 33.21 O ATOM 0 H SER A 30 21.614 32.451 0.417 1.00 30.15 H new ATOM 0 HA SER A 30 22.382 33.706 2.860 1.00 65.34 H new ATOM 0 HB2 SER A 30 21.920 30.772 2.165 1.00 34.10 H new ATOM 0 HB3 SER A 30 22.009 31.429 3.788 1.00 34.10 H new ATOM 0 HG SER A 30 19.822 31.217 3.044 1.00 33.21 H new TER 439 SER A 30