USER MOD reduce.3.24.130724 H: found=0, std=0, add=148, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 146 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= 0.168 USER MOD Single : A 7 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 18 THR OG1 : rot 180:sc= 0.0383 USER MOD Single : A 23 THR OG1 : rot 180:sc= 0.0875 USER MOD Single : A 24 SER OG : rot -104:sc= 1.25 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 5.665 4.898 -10.418 1.00 74.04 N ATOM 2 CA GLY A 1 5.603 4.588 -8.988 1.00 5.04 C ATOM 3 C GLY A 1 5.496 3.094 -8.758 1.00 14.52 C ATOM 4 O GLY A 1 4.384 2.567 -8.714 1.00 55.31 O ATOM 0 H1 GLY A 1 5.738 5.927 -10.547 1.00 74.04 H new ATOM 0 H2 GLY A 1 6.497 4.437 -10.837 1.00 74.04 H new ATOM 0 H3 GLY A 1 4.804 4.550 -10.886 1.00 74.04 H new ATOM 0 HA2 GLY A 1 6.493 4.973 -8.490 1.00 5.04 H new ATOM 0 HA3 GLY A 1 4.745 5.090 -8.541 1.00 5.04 H new ATOM 8 N SER A 2 6.625 2.395 -8.626 1.00 2.13 N ATOM 9 CA SER A 2 6.674 0.955 -8.390 1.00 63.24 C ATOM 10 C SER A 2 6.340 0.631 -6.917 1.00 71.11 C ATOM 11 O SER A 2 5.892 1.509 -6.166 1.00 4.32 O ATOM 12 CB SER A 2 8.065 0.463 -8.819 1.00 60.21 C ATOM 13 OG SER A 2 8.149 -0.950 -8.880 1.00 72.44 O ATOM 0 H SER A 2 7.548 2.825 -8.682 1.00 2.13 H new ATOM 0 HA SER A 2 5.921 0.431 -8.979 1.00 63.24 H new ATOM 0 HB2 SER A 2 8.308 0.880 -9.796 1.00 60.21 H new ATOM 0 HB3 SER A 2 8.811 0.838 -8.118 1.00 60.21 H new ATOM 0 HG SER A 2 9.051 -1.212 -9.159 1.00 72.44 H new ATOM 19 N GLY A 3 6.521 -0.641 -6.525 1.00 13.41 N ATOM 20 CA GLY A 3 6.300 -1.249 -5.212 1.00 23.51 C ATOM 21 C GLY A 3 5.239 -0.522 -4.398 1.00 41.01 C ATOM 22 O GLY A 3 4.042 -0.688 -4.641 1.00 64.12 O ATOM 0 H GLY A 3 6.860 -1.335 -7.191 1.00 13.41 H new ATOM 0 HA2 GLY A 3 6.001 -2.289 -5.344 1.00 23.51 H new ATOM 0 HA3 GLY A 3 7.238 -1.254 -4.656 1.00 23.51 H new ATOM 26 N CYS A 4 5.669 0.266 -3.415 1.00 24.12 N ATOM 27 CA CYS A 4 4.826 1.064 -2.554 1.00 74.25 C ATOM 28 C CYS A 4 5.509 2.398 -2.265 1.00 52.21 C ATOM 29 O CYS A 4 6.625 2.652 -2.716 1.00 52.20 O ATOM 30 CB CYS A 4 4.571 0.285 -1.274 1.00 52.13 C ATOM 31 SG CYS A 4 3.257 0.884 -0.177 1.00 21.31 S ATOM 0 H CYS A 4 6.660 0.364 -3.194 1.00 24.12 H new ATOM 0 HA CYS A 4 3.871 1.275 -3.036 1.00 74.25 H new ATOM 0 HB2 CYS A 4 4.338 -0.744 -1.547 1.00 52.13 H new ATOM 0 HB3 CYS A 4 5.500 0.261 -0.704 1.00 52.13 H new ATOM 36 N ASP A 5 4.829 3.250 -1.506 1.00 35.14 N ATOM 37 CA ASP A 5 5.251 4.564 -1.080 1.00 32.54 C ATOM 38 C ASP A 5 4.463 4.848 0.191 1.00 43.43 C ATOM 39 O ASP A 5 3.429 4.210 0.451 1.00 64.54 O ATOM 40 CB ASP A 5 4.849 5.636 -2.087 1.00 11.31 C ATOM 41 CG ASP A 5 5.405 5.453 -3.481 1.00 74.11 C ATOM 42 OD1 ASP A 5 6.563 5.819 -3.741 1.00 54.44 O ATOM 43 OD2 ASP A 5 4.637 5.028 -4.369 1.00 54.33 O ATOM 0 H ASP A 5 3.902 3.016 -1.151 1.00 35.14 H new ATOM 0 HA ASP A 5 6.334 4.584 -0.959 1.00 32.54 H new ATOM 0 HB2 ASP A 5 3.761 5.664 -2.148 1.00 11.31 H new ATOM 0 HB3 ASP A 5 5.172 6.606 -1.709 1.00 11.31 H new ATOM 48 N ASP A 6 4.933 5.829 0.952 1.00 73.42 N ATOM 49 CA ASP A 6 4.326 6.269 2.207 1.00 54.42 C ATOM 50 C ASP A 6 3.021 7.016 1.929 1.00 51.44 C ATOM 51 O ASP A 6 2.086 6.930 2.722 1.00 21.11 O ATOM 52 CB ASP A 6 5.286 7.198 2.961 1.00 14.42 C ATOM 53 CG ASP A 6 5.409 8.538 2.247 1.00 61.11 C ATOM 54 OD1 ASP A 6 6.036 8.561 1.159 1.00 12.14 O ATOM 55 OD2 ASP A 6 4.736 9.509 2.646 1.00 35.52 O ATOM 0 H ASP A 6 5.771 6.357 0.708 1.00 73.42 H new ATOM 0 HA ASP A 6 4.118 5.389 2.816 1.00 54.42 H new ATOM 0 HB2 ASP A 6 4.926 7.354 3.978 1.00 14.42 H new ATOM 0 HB3 ASP A 6 6.267 6.730 3.039 1.00 14.42 H new ATOM 60 N LYS A 7 2.920 7.675 0.760 1.00 70.12 N ATOM 61 CA LYS A 7 1.729 8.440 0.352 1.00 15.32 C ATOM 62 C LYS A 7 0.484 7.587 0.410 1.00 22.33 C ATOM 63 O LYS A 7 -0.620 8.057 0.659 1.00 12.11 O ATOM 64 CB LYS A 7 1.863 9.025 -1.060 1.00 62.30 C ATOM 65 CG LYS A 7 2.396 8.085 -2.148 1.00 4.42 C ATOM 66 CD LYS A 7 2.548 8.762 -3.516 1.00 11.42 C ATOM 67 CE LYS A 7 3.026 7.746 -4.564 1.00 20.43 C ATOM 68 NZ LYS A 7 3.255 8.321 -5.906 1.00 14.12 N ATOM 0 H LYS A 7 3.669 7.691 0.067 1.00 70.12 H new ATOM 0 HA LYS A 7 1.645 9.264 1.061 1.00 15.32 H new ATOM 0 HB2 LYS A 7 0.883 9.386 -1.373 1.00 62.30 H new ATOM 0 HB3 LYS A 7 2.521 9.892 -1.008 1.00 62.30 H new ATOM 0 HG2 LYS A 7 3.363 7.692 -1.836 1.00 4.42 H new ATOM 0 HG3 LYS A 7 1.722 7.234 -2.245 1.00 4.42 H new ATOM 0 HD2 LYS A 7 1.595 9.192 -3.824 1.00 11.42 H new ATOM 0 HD3 LYS A 7 3.260 9.584 -3.445 1.00 11.42 H new ATOM 0 HE2 LYS A 7 3.952 7.289 -4.214 1.00 20.43 H new ATOM 0 HE3 LYS A 7 2.287 6.949 -4.644 1.00 20.43 H new ATOM 0 HZ1 LYS A 7 3.575 7.573 -6.554 1.00 14.12 H new ATOM 0 HZ2 LYS A 7 2.369 8.733 -6.263 1.00 14.12 H new ATOM 0 HZ3 LYS A 7 3.982 9.062 -5.847 1.00 14.12 H new ATOM 82 N CYS A 8 0.698 6.303 0.174 1.00 55.12 N ATOM 83 CA CYS A 8 -0.306 5.284 0.182 1.00 32.52 C ATOM 84 C CYS A 8 -1.022 5.138 1.535 1.00 63.03 C ATOM 85 O CYS A 8 -2.058 4.480 1.587 1.00 1.40 O ATOM 86 CB CYS A 8 0.403 4.008 -0.196 1.00 24.41 C ATOM 87 SG CYS A 8 -0.682 2.818 -0.978 1.00 24.23 S ATOM 0 H CYS A 8 1.627 5.938 -0.037 1.00 55.12 H new ATOM 0 HA CYS A 8 -1.100 5.541 -0.519 1.00 32.52 H new ATOM 0 HB2 CYS A 8 1.226 4.241 -0.871 1.00 24.41 H new ATOM 0 HB3 CYS A 8 0.840 3.562 0.697 1.00 24.41 H new ATOM 92 N GLY A 9 -0.490 5.680 2.629 1.00 35.12 N ATOM 93 CA GLY A 9 -1.116 5.601 3.940 1.00 22.25 C ATOM 94 C GLY A 9 -0.772 4.307 4.662 1.00 1.31 C ATOM 95 O GLY A 9 -1.578 3.797 5.440 1.00 14.42 O ATOM 0 H GLY A 9 0.394 6.189 2.627 1.00 35.12 H new ATOM 0 HA2 GLY A 9 -0.796 6.449 4.545 1.00 22.25 H new ATOM 0 HA3 GLY A 9 -2.198 5.678 3.830 1.00 22.25 H new ATOM 99 N CYS A 10 0.350 3.683 4.299 1.00 72.11 N ATOM 100 CA CYS A 10 0.858 2.464 4.883 1.00 52.32 C ATOM 101 C CYS A 10 2.356 2.388 4.641 1.00 62.24 C ATOM 102 O CYS A 10 2.832 3.017 3.690 1.00 45.14 O ATOM 103 CB CYS A 10 0.177 1.279 4.209 1.00 63.42 C ATOM 104 SG CYS A 10 0.846 0.678 2.625 1.00 52.22 S ATOM 0 H CYS A 10 0.949 4.039 3.554 1.00 72.11 H new ATOM 0 HA CYS A 10 0.659 2.446 5.954 1.00 52.32 H new ATOM 0 HB2 CYS A 10 0.190 0.446 4.912 1.00 63.42 H new ATOM 0 HB3 CYS A 10 -0.868 1.545 4.048 1.00 63.42 H new ATOM 109 N ALA A 11 3.040 1.518 5.389 1.00 71.32 N ATOM 110 CA ALA A 11 4.475 1.317 5.267 1.00 72.43 C ATOM 111 C ALA A 11 4.856 0.967 3.824 1.00 43.34 C ATOM 112 O ALA A 11 4.064 0.403 3.052 1.00 4.32 O ATOM 113 CB ALA A 11 4.938 0.228 6.236 1.00 74.41 C ATOM 0 H ALA A 11 2.604 0.931 6.100 1.00 71.32 H new ATOM 0 HA ALA A 11 4.980 2.247 5.527 1.00 72.43 H new ATOM 0 HB1 ALA A 11 6.014 0.086 6.136 1.00 74.41 H new ATOM 0 HB2 ALA A 11 4.705 0.527 7.258 1.00 74.41 H new ATOM 0 HB3 ALA A 11 4.426 -0.706 6.005 1.00 74.41 H new ATOM 119 N VAL A 12 6.099 1.298 3.493 1.00 72.31 N ATOM 120 CA VAL A 12 6.713 1.101 2.193 1.00 61.13 C ATOM 121 C VAL A 12 7.185 -0.343 1.961 1.00 53.20 C ATOM 122 O VAL A 12 6.796 -0.876 0.918 1.00 62.42 O ATOM 123 CB VAL A 12 7.787 2.185 1.993 1.00 74.34 C ATOM 124 CG1 VAL A 12 8.433 2.103 0.610 1.00 40.34 C ATOM 125 CG2 VAL A 12 7.114 3.560 2.142 1.00 54.04 C ATOM 0 H VAL A 12 6.735 1.733 4.161 1.00 72.31 H new ATOM 0 HA VAL A 12 5.969 1.228 1.407 1.00 61.13 H new ATOM 0 HB VAL A 12 8.569 2.036 2.737 1.00 74.34 H new ATOM 0 HG11 VAL A 12 9.185 2.886 0.512 1.00 40.34 H new ATOM 0 HG12 VAL A 12 8.906 1.129 0.487 1.00 40.34 H new ATOM 0 HG13 VAL A 12 7.670 2.235 -0.157 1.00 40.34 H new ATOM 0 HG21 VAL A 12 7.857 4.346 2.004 1.00 54.04 H new ATOM 0 HG22 VAL A 12 6.331 3.665 1.391 1.00 54.04 H new ATOM 0 HG23 VAL A 12 6.676 3.645 3.137 1.00 54.04 H new ATOM 135 N PRO A 13 7.948 -1.013 2.853 1.00 60.22 N ATOM 136 CA PRO A 13 8.391 -2.397 2.653 1.00 72.44 C ATOM 137 C PRO A 13 7.211 -3.342 2.938 1.00 35.13 C ATOM 138 O PRO A 13 7.220 -4.143 3.872 1.00 32.42 O ATOM 139 CB PRO A 13 9.552 -2.588 3.635 1.00 73.35 C ATOM 140 CG PRO A 13 9.092 -1.741 4.811 1.00 32.11 C ATOM 141 CD PRO A 13 8.492 -0.523 4.115 1.00 14.14 C ATOM 0 HA PRO A 13 8.720 -2.613 1.637 1.00 72.44 H new ATOM 0 HB2 PRO A 13 9.689 -3.634 3.911 1.00 73.35 H new ATOM 0 HB3 PRO A 13 10.499 -2.240 3.224 1.00 73.35 H new ATOM 0 HG2 PRO A 13 8.358 -2.262 5.425 1.00 32.11 H new ATOM 0 HG3 PRO A 13 9.920 -1.469 5.466 1.00 32.11 H new ATOM 0 HD2 PRO A 13 7.713 -0.068 4.726 1.00 14.14 H new ATOM 0 HD3 PRO A 13 9.250 0.242 3.943 1.00 14.14 H new ATOM 149 N CYS A 14 6.154 -3.231 2.140 1.00 11.32 N ATOM 150 CA CYS A 14 4.931 -3.991 2.238 1.00 35.45 C ATOM 151 C CYS A 14 5.187 -5.509 2.297 1.00 64.11 C ATOM 152 O CYS A 14 6.099 -5.998 1.622 1.00 51.44 O ATOM 153 CB CYS A 14 4.032 -3.533 1.093 1.00 33.42 C ATOM 154 SG CYS A 14 3.096 -2.063 1.497 1.00 65.13 S ATOM 0 H CYS A 14 6.136 -2.567 1.366 1.00 11.32 H new ATOM 0 HA CYS A 14 4.418 -3.799 3.180 1.00 35.45 H new ATOM 0 HB2 CYS A 14 4.643 -3.339 0.212 1.00 33.42 H new ATOM 0 HB3 CYS A 14 3.344 -4.337 0.833 1.00 33.42 H new ATOM 159 N PRO A 15 4.342 -6.264 3.023 1.00 74.23 N ATOM 160 CA PRO A 15 4.486 -7.705 3.204 1.00 31.04 C ATOM 161 C PRO A 15 4.164 -8.588 2.000 1.00 42.51 C ATOM 162 O PRO A 15 4.726 -9.680 1.932 1.00 10.42 O ATOM 163 CB PRO A 15 3.543 -8.050 4.364 1.00 0.24 C ATOM 164 CG PRO A 15 2.441 -7.002 4.241 1.00 40.33 C ATOM 165 CD PRO A 15 3.242 -5.771 3.841 1.00 32.44 C ATOM 0 HA PRO A 15 5.541 -7.915 3.382 1.00 31.04 H new ATOM 0 HB2 PRO A 15 3.148 -9.062 4.275 1.00 0.24 H new ATOM 0 HB3 PRO A 15 4.050 -7.990 5.327 1.00 0.24 H new ATOM 0 HG2 PRO A 15 1.699 -7.272 3.489 1.00 40.33 H new ATOM 0 HG3 PRO A 15 1.905 -6.857 5.179 1.00 40.33 H new ATOM 0 HD2 PRO A 15 2.625 -5.067 3.283 1.00 32.44 H new ATOM 0 HD3 PRO A 15 3.613 -5.243 4.719 1.00 32.44 H new ATOM 173 N GLY A 16 3.295 -8.179 1.073 1.00 40.23 N ATOM 174 CA GLY A 16 2.962 -9.018 -0.072 1.00 71.04 C ATOM 175 C GLY A 16 2.244 -8.228 -1.148 1.00 43.42 C ATOM 176 O GLY A 16 2.881 -7.741 -2.083 1.00 1.21 O ATOM 0 H GLY A 16 2.815 -7.279 1.095 1.00 40.23 H new ATOM 0 HA2 GLY A 16 3.873 -9.452 -0.484 1.00 71.04 H new ATOM 0 HA3 GLY A 16 2.333 -9.847 0.253 1.00 71.04 H new ATOM 180 N GLY A 17 0.939 -7.999 -1.002 1.00 21.25 N ATOM 181 CA GLY A 17 0.181 -7.243 -1.982 1.00 4.24 C ATOM 182 C GLY A 17 -1.313 -7.233 -1.714 1.00 74.15 C ATOM 183 O GLY A 17 -1.809 -6.328 -1.041 1.00 52.13 O ATOM 0 H GLY A 17 0.389 -8.330 -0.209 1.00 21.25 H new ATOM 0 HA2 GLY A 17 0.546 -6.216 -1.999 1.00 4.24 H new ATOM 0 HA3 GLY A 17 0.362 -7.662 -2.972 1.00 4.24 H new ATOM 187 N THR A 18 -2.015 -8.242 -2.226 1.00 42.30 N ATOM 188 CA THR A 18 -3.461 -8.421 -2.126 1.00 21.22 C ATOM 189 C THR A 18 -4.005 -8.267 -0.705 1.00 52.40 C ATOM 190 O THR A 18 -4.866 -7.412 -0.488 1.00 33.04 O ATOM 191 CB THR A 18 -3.844 -9.783 -2.733 1.00 51.31 C ATOM 192 OG1 THR A 18 -3.111 -9.993 -3.930 1.00 34.14 O ATOM 193 CG2 THR A 18 -5.339 -9.898 -3.017 1.00 21.22 C ATOM 0 H THR A 18 -1.567 -8.995 -2.748 1.00 42.30 H new ATOM 0 HA THR A 18 -3.930 -7.617 -2.693 1.00 21.22 H new ATOM 0 HB THR A 18 -3.596 -10.548 -1.998 1.00 51.31 H new ATOM 0 HG1 THR A 18 -3.354 -10.861 -4.315 1.00 34.14 H new ATOM 0 HG21 THR A 18 -5.554 -10.878 -3.444 1.00 21.22 H new ATOM 0 HG22 THR A 18 -5.896 -9.777 -2.088 1.00 21.22 H new ATOM 0 HG23 THR A 18 -5.636 -9.122 -3.722 1.00 21.22 H new ATOM 201 N GLY A 19 -3.466 -9.033 0.250 1.00 62.05 N ATOM 202 CA GLY A 19 -3.881 -9.030 1.646 1.00 73.42 C ATOM 203 C GLY A 19 -3.685 -7.715 2.392 1.00 34.54 C ATOM 204 O GLY A 19 -4.193 -7.588 3.512 1.00 32.13 O ATOM 0 H GLY A 19 -2.708 -9.689 0.061 1.00 62.05 H new ATOM 0 HA2 GLY A 19 -4.936 -9.299 1.693 1.00 73.42 H new ATOM 0 HA3 GLY A 19 -3.330 -9.810 2.171 1.00 73.42 H new ATOM 208 N CYS A 20 -2.910 -6.775 1.852 1.00 71.15 N ATOM 209 CA CYS A 20 -2.677 -5.483 2.473 1.00 4.11 C ATOM 210 C CYS A 20 -3.905 -4.587 2.213 1.00 61.11 C ATOM 211 O CYS A 20 -4.696 -4.874 1.314 1.00 13.34 O ATOM 212 CB CYS A 20 -1.401 -4.911 1.850 1.00 42.22 C ATOM 213 SG CYS A 20 -0.673 -3.535 2.748 1.00 71.10 S ATOM 0 H CYS A 20 -2.424 -6.895 0.963 1.00 71.15 H new ATOM 0 HA CYS A 20 -2.544 -5.553 3.553 1.00 4.11 H new ATOM 0 HB2 CYS A 20 -0.662 -5.708 1.774 1.00 42.22 H new ATOM 0 HB3 CYS A 20 -1.624 -4.586 0.834 1.00 42.22 H new ATOM 218 N ARG A 21 -4.066 -3.455 2.917 1.00 44.24 N ATOM 219 CA ARG A 21 -5.223 -2.575 2.685 1.00 42.51 C ATOM 220 C ARG A 21 -4.860 -1.405 1.780 1.00 42.21 C ATOM 221 O ARG A 21 -5.161 -0.261 2.107 1.00 40.34 O ATOM 222 CB ARG A 21 -5.937 -2.170 3.988 1.00 43.30 C ATOM 223 CG ARG A 21 -5.106 -1.378 5.008 1.00 33.51 C ATOM 224 CD ARG A 21 -5.859 -0.175 5.594 1.00 2.03 C ATOM 225 NE ARG A 21 -6.160 0.829 4.557 1.00 34.31 N ATOM 226 CZ ARG A 21 -6.637 2.064 4.756 1.00 64.21 C ATOM 227 NH1 ARG A 21 -6.708 2.615 5.962 1.00 73.41 N ATOM 228 NH2 ARG A 21 -7.088 2.737 3.711 1.00 62.53 N ATOM 0 H ARG A 21 -3.422 -3.131 3.639 1.00 44.24 H new ATOM 0 HA ARG A 21 -5.970 -3.152 2.140 1.00 42.51 H new ATOM 0 HB2 ARG A 21 -6.813 -1.576 3.727 1.00 43.30 H new ATOM 0 HB3 ARG A 21 -6.300 -3.076 4.474 1.00 43.30 H new ATOM 0 HG2 ARG A 21 -4.808 -2.042 5.819 1.00 33.51 H new ATOM 0 HG3 ARG A 21 -4.191 -1.028 4.529 1.00 33.51 H new ATOM 0 HD2 ARG A 21 -6.787 -0.514 6.054 1.00 2.03 H new ATOM 0 HD3 ARG A 21 -5.260 0.282 6.382 1.00 2.03 H new ATOM 0 HE ARG A 21 -5.987 0.555 3.590 1.00 34.31 H new ATOM 0 HH11 ARG A 21 -6.392 2.094 6.780 1.00 73.41 H new ATOM 0 HH12 ARG A 21 -7.078 3.559 6.070 1.00 73.41 H new ATOM 0 HH21 ARG A 21 -7.067 2.313 2.783 1.00 62.53 H new ATOM 0 HH22 ARG A 21 -7.457 3.680 3.832 1.00 62.53 H new ATOM 242 N CYS A 22 -4.069 -1.637 0.728 1.00 33.31 N ATOM 243 CA CYS A 22 -3.708 -0.568 -0.193 1.00 54.31 C ATOM 244 C CYS A 22 -4.899 -0.298 -1.107 1.00 35.31 C ATOM 245 O CYS A 22 -5.317 0.847 -1.266 1.00 33.42 O ATOM 246 CB CYS A 22 -2.486 -0.919 -1.041 1.00 71.31 C ATOM 247 SG CYS A 22 -0.852 -0.957 -0.256 1.00 62.14 S ATOM 0 H CYS A 22 -3.672 -2.548 0.499 1.00 33.31 H new ATOM 0 HA CYS A 22 -3.451 0.315 0.392 1.00 54.31 H new ATOM 0 HB2 CYS A 22 -2.662 -1.900 -1.481 1.00 71.31 H new ATOM 0 HB3 CYS A 22 -2.440 -0.204 -1.863 1.00 71.31 H new ATOM 252 N THR A 23 -5.449 -1.367 -1.671 1.00 64.33 N ATOM 253 CA THR A 23 -6.581 -1.419 -2.582 1.00 10.04 C ATOM 254 C THR A 23 -7.921 -0.992 -1.949 1.00 31.11 C ATOM 255 O THR A 23 -8.948 -1.068 -2.620 1.00 1.35 O ATOM 256 CB THR A 23 -6.615 -2.861 -3.140 1.00 15.24 C ATOM 257 OG1 THR A 23 -6.320 -3.784 -2.097 1.00 24.34 O ATOM 258 CG2 THR A 23 -5.553 -3.041 -4.229 1.00 4.51 C ATOM 0 H THR A 23 -5.080 -2.300 -1.485 1.00 64.33 H new ATOM 0 HA THR A 23 -6.449 -0.688 -3.380 1.00 10.04 H new ATOM 0 HB THR A 23 -7.608 -3.040 -3.552 1.00 15.24 H new ATOM 0 HG1 THR A 23 -6.344 -4.697 -2.452 1.00 24.34 H new ATOM 0 HG21 THR A 23 -5.592 -4.062 -4.610 1.00 4.51 H new ATOM 0 HG22 THR A 23 -5.745 -2.342 -5.043 1.00 4.51 H new ATOM 0 HG23 THR A 23 -4.566 -2.847 -3.810 1.00 4.51 H new ATOM 266 N SER A 24 -7.945 -0.578 -0.678 1.00 12.20 N ATOM 267 CA SER A 24 -9.139 -0.143 0.037 1.00 32.12 C ATOM 268 C SER A 24 -9.805 1.017 -0.701 1.00 32.31 C ATOM 269 O SER A 24 -9.107 1.988 -1.023 1.00 1.01 O ATOM 270 CB SER A 24 -8.718 0.291 1.446 1.00 32.34 C ATOM 271 OG SER A 24 -7.653 1.230 1.362 1.00 2.13 O ATOM 0 H SER A 24 -7.103 -0.537 -0.104 1.00 12.20 H new ATOM 0 HA SER A 24 -9.860 -0.959 0.097 1.00 32.12 H new ATOM 0 HB2 SER A 24 -9.566 0.734 1.969 1.00 32.34 H new ATOM 0 HB3 SER A 24 -8.405 -0.577 2.026 1.00 32.34 H new ATOM 0 HG SER A 24 -6.810 0.790 1.599 1.00 2.13 H new ATOM 277 N ALA A 25 -11.108 0.911 -0.967 1.00 2.24 N ATOM 278 CA ALA A 25 -11.885 1.936 -1.650 1.00 62.53 C ATOM 279 C ALA A 25 -11.965 3.215 -0.808 1.00 2.45 C ATOM 280 O ALA A 25 -11.509 3.257 0.342 1.00 63.11 O ATOM 281 CB ALA A 25 -13.276 1.380 -1.974 1.00 34.33 C ATOM 0 H ALA A 25 -11.659 0.093 -0.707 1.00 2.24 H new ATOM 0 HA ALA A 25 -11.392 2.205 -2.584 1.00 62.53 H new ATOM 0 HB1 ALA A 25 -13.863 2.143 -2.486 1.00 34.33 H new ATOM 0 HB2 ALA A 25 -13.178 0.506 -2.618 1.00 34.33 H new ATOM 0 HB3 ALA A 25 -13.778 1.095 -1.050 1.00 34.33 H new ATOM 287 N ARG A 26 -12.492 4.283 -1.404 1.00 62.34 N ATOM 288 CA ARG A 26 -12.668 5.592 -0.795 1.00 33.31 C ATOM 289 C ARG A 26 -14.117 5.978 -0.989 1.00 72.31 C ATOM 290 O ARG A 26 -14.514 6.202 -2.157 1.00 35.11 O ATOM 291 CB ARG A 26 -11.708 6.638 -1.384 1.00 54.43 C ATOM 292 CG ARG A 26 -10.287 6.567 -0.796 1.00 55.13 C ATOM 293 CD ARG A 26 -9.391 5.444 -1.332 1.00 42.41 C ATOM 294 NE ARG A 26 -9.204 5.532 -2.782 1.00 72.30 N ATOM 295 CZ ARG A 26 -8.490 4.710 -3.549 1.00 51.33 C ATOM 296 NH1 ARG A 26 -8.050 3.541 -3.090 1.00 53.32 N ATOM 297 NH2 ARG A 26 -8.213 5.095 -4.786 1.00 2.41 N ATOM 0 H ARG A 26 -12.822 4.254 -2.369 1.00 62.34 H new ATOM 0 HA ARG A 26 -12.425 5.551 0.267 1.00 33.31 H new ATOM 0 HB2 ARG A 26 -11.653 6.502 -2.464 1.00 54.43 H new ATOM 0 HB3 ARG A 26 -12.116 7.633 -1.209 1.00 54.43 H new ATOM 0 HG2 ARG A 26 -9.791 7.520 -0.981 1.00 55.13 H new ATOM 0 HG3 ARG A 26 -10.368 6.455 0.285 1.00 55.13 H new ATOM 0 HD2 ARG A 26 -8.420 5.489 -0.838 1.00 42.41 H new ATOM 0 HD3 ARG A 26 -9.831 4.479 -1.082 1.00 42.41 H new ATOM 0 HE ARG A 26 -9.671 6.306 -3.255 1.00 72.30 H new ATOM 0 HH11 ARG A 26 -8.258 3.258 -2.132 1.00 53.32 H new ATOM 0 HH12 ARG A 26 -7.505 2.928 -3.696 1.00 53.32 H new ATOM 0 HH21 ARG A 26 -8.545 5.998 -5.125 1.00 2.41 H new ATOM 0 HH22 ARG A 26 -7.668 4.489 -5.399 1.00 2.41 H new TER 311 ARG A 26 HETATM 312 CD CD A 100 0.579 -1.652 1.599 1.00 51.23 CD HETATM 313 CD CD A 120 0.719 0.978 -0.027 1.00 41.01 CD