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 USER MOD Single : A 7 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 18 THR OG1 : rot 180:sc= 0.137 USER MOD Single : A 23 THR OG1 : rot 180:sc= 0 USER MOD Single : A 24 SER OG : rot 180:sc= 0.0667 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 2.985 -3.713 9.868 1.00 63.44 N ATOM 2 CA GLY A 1 3.486 -2.333 9.936 1.00 55.01 C ATOM 3 C GLY A 1 4.655 -2.152 8.985 1.00 1.44 C ATOM 4 O GLY A 1 4.481 -2.414 7.799 1.00 3.23 O ATOM 0 H1 GLY A 1 2.185 -3.825 10.523 1.00 63.44 H new ATOM 0 H2 GLY A 1 2.670 -3.921 8.899 1.00 63.44 H new ATOM 0 H3 GLY A 1 3.745 -4.372 10.134 1.00 63.44 H new ATOM 0 HA2 GLY A 1 2.688 -1.636 9.680 1.00 55.01 H new ATOM 0 HA3 GLY A 1 3.797 -2.101 10.955 1.00 55.01 H new ATOM 8 N SER A 2 5.816 -1.713 9.485 1.00 2.42 N ATOM 9 CA SER A 2 7.069 -1.486 8.765 1.00 3.11 C ATOM 10 C SER A 2 6.847 -0.920 7.351 1.00 1.35 C ATOM 11 O SER A 2 7.152 -1.580 6.352 1.00 55.22 O ATOM 12 CB SER A 2 7.900 -2.787 8.808 1.00 53.13 C ATOM 13 OG SER A 2 9.274 -2.573 8.536 1.00 35.31 O ATOM 0 H SER A 2 5.908 -1.492 10.476 1.00 2.42 H new ATOM 0 HA SER A 2 7.644 -0.703 9.260 1.00 3.11 H new ATOM 0 HB2 SER A 2 7.797 -3.246 9.791 1.00 53.13 H new ATOM 0 HB3 SER A 2 7.497 -3.494 8.083 1.00 53.13 H new ATOM 0 HG SER A 2 9.753 -3.427 8.578 1.00 35.31 H new ATOM 19 N GLY A 3 6.315 0.310 7.291 1.00 2.31 N ATOM 20 CA GLY A 3 6.012 1.090 6.088 1.00 54.03 C ATOM 21 C GLY A 3 5.424 0.240 4.964 1.00 73.42 C ATOM 22 O GLY A 3 4.238 -0.112 5.030 1.00 14.01 O ATOM 0 H GLY A 3 6.070 0.818 8.141 1.00 2.31 H new ATOM 0 HA2 GLY A 3 5.310 1.884 6.343 1.00 54.03 H new ATOM 0 HA3 GLY A 3 6.923 1.572 5.734 1.00 54.03 H new ATOM 26 N CYS A 4 6.217 -0.048 3.921 1.00 34.10 N ATOM 27 CA CYS A 4 5.878 -0.858 2.752 1.00 52.04 C ATOM 28 C CYS A 4 6.873 -0.713 1.611 1.00 22.40 C ATOM 29 O CYS A 4 7.588 0.286 1.536 1.00 51.44 O ATOM 30 CB CYS A 4 4.512 -0.483 2.158 1.00 43.24 C ATOM 31 SG CYS A 4 3.426 -1.914 2.197 1.00 71.22 S ATOM 0 H CYS A 4 7.173 0.304 3.873 1.00 34.10 H new ATOM 0 HA CYS A 4 5.882 -1.878 3.137 1.00 52.04 H new ATOM 0 HB2 CYS A 4 4.070 0.337 2.724 1.00 43.24 H new ATOM 0 HB3 CYS A 4 4.633 -0.133 1.133 1.00 43.24 H new ATOM 36 N ASP A 5 6.764 -1.665 0.677 1.00 54.44 N ATOM 37 CA ASP A 5 7.542 -1.781 -0.549 1.00 23.41 C ATOM 38 C ASP A 5 6.545 -2.083 -1.671 1.00 42.44 C ATOM 39 O ASP A 5 5.398 -2.485 -1.399 1.00 74.14 O ATOM 40 CB ASP A 5 8.610 -2.891 -0.515 1.00 41.21 C ATOM 41 CG ASP A 5 9.208 -3.146 0.858 1.00 13.11 C ATOM 42 OD1 ASP A 5 9.778 -2.216 1.466 1.00 40.25 O ATOM 43 OD2 ASP A 5 9.027 -4.272 1.370 1.00 65.51 O ATOM 0 H ASP A 5 6.085 -2.420 0.769 1.00 54.44 H new ATOM 0 HA ASP A 5 8.089 -0.849 -0.694 1.00 23.41 H new ATOM 0 HB2 ASP A 5 8.166 -3.816 -0.882 1.00 41.21 H new ATOM 0 HB3 ASP A 5 9.412 -2.627 -1.204 1.00 41.21 H new ATOM 48 N ASP A 6 6.999 -1.965 -2.923 1.00 53.03 N ATOM 49 CA ASP A 6 6.207 -2.227 -4.131 1.00 51.03 C ATOM 50 C ASP A 6 5.680 -3.663 -4.144 1.00 34.11 C ATOM 51 O ASP A 6 4.618 -3.910 -4.722 1.00 40.41 O ATOM 52 CB ASP A 6 7.017 -1.971 -5.409 1.00 71.23 C ATOM 53 CG ASP A 6 7.869 -3.196 -5.716 1.00 15.11 C ATOM 54 OD1 ASP A 6 8.901 -3.346 -5.031 1.00 4.40 O ATOM 55 OD2 ASP A 6 7.397 -4.086 -6.454 1.00 33.10 O ATOM 0 H ASP A 6 7.955 -1.676 -3.131 1.00 53.03 H new ATOM 0 HA ASP A 6 5.365 -1.535 -4.110 1.00 51.03 H new ATOM 0 HB2 ASP A 6 6.347 -1.761 -6.243 1.00 71.23 H new ATOM 0 HB3 ASP A 6 7.652 -1.094 -5.282 1.00 71.23 H new ATOM 60 N LYS A 7 6.369 -4.596 -3.463 1.00 52.34 N ATOM 61 CA LYS A 7 5.971 -6.000 -3.374 1.00 4.02 C ATOM 62 C LYS A 7 4.553 -6.098 -2.818 1.00 74.24 C ATOM 63 O LYS A 7 3.827 -7.040 -3.130 1.00 72.53 O ATOM 64 CB LYS A 7 6.993 -6.799 -2.527 1.00 63.25 C ATOM 65 CG LYS A 7 6.898 -6.557 -1.004 1.00 13.40 C ATOM 66 CD LYS A 7 8.169 -6.927 -0.221 1.00 34.35 C ATOM 67 CE LYS A 7 8.444 -8.431 -0.107 1.00 33.41 C ATOM 68 NZ LYS A 7 9.738 -8.705 0.556 1.00 44.14 N ATOM 0 H LYS A 7 7.228 -4.387 -2.955 1.00 52.34 H new ATOM 0 HA LYS A 7 5.968 -6.445 -4.369 1.00 4.02 H new ATOM 0 HB2 LYS A 7 6.853 -7.862 -2.722 1.00 63.25 H new ATOM 0 HB3 LYS A 7 7.999 -6.543 -2.860 1.00 63.25 H new ATOM 0 HG2 LYS A 7 6.672 -5.505 -0.829 1.00 13.40 H new ATOM 0 HG3 LYS A 7 6.062 -7.133 -0.608 1.00 13.40 H new ATOM 0 HD2 LYS A 7 9.025 -6.452 -0.701 1.00 34.35 H new ATOM 0 HD3 LYS A 7 8.094 -6.509 0.783 1.00 34.35 H new ATOM 0 HE2 LYS A 7 7.640 -8.906 0.455 1.00 33.41 H new ATOM 0 HE3 LYS A 7 8.444 -8.877 -1.102 1.00 33.41 H new ATOM 0 HZ1 LYS A 7 9.888 -9.733 0.614 1.00 44.14 H new ATOM 0 HZ2 LYS A 7 10.508 -8.274 0.006 1.00 44.14 H new ATOM 0 HZ3 LYS A 7 9.729 -8.302 1.515 1.00 44.14 H new ATOM 82 N CYS A 8 4.145 -5.120 -2.002 1.00 13.52 N ATOM 83 CA CYS A 8 2.844 -5.039 -1.372 1.00 11.32 C ATOM 84 C CYS A 8 1.833 -4.187 -2.153 1.00 73.14 C ATOM 85 O CYS A 8 0.764 -3.900 -1.605 1.00 41.13 O ATOM 86 CB CYS A 8 3.050 -4.546 0.056 1.00 43.41 C ATOM 87 SG CYS A 8 1.582 -4.535 1.134 1.00 3.13 S ATOM 0 H CYS A 8 4.747 -4.334 -1.759 1.00 13.52 H new ATOM 0 HA CYS A 8 2.391 -6.031 -1.363 1.00 11.32 H new ATOM 0 HB2 CYS A 8 3.812 -5.168 0.525 1.00 43.41 H new ATOM 0 HB3 CYS A 8 3.448 -3.532 0.012 1.00 43.41 H new ATOM 92 N GLY A 9 2.115 -3.727 -3.371 1.00 2.21 N ATOM 93 CA GLY A 9 1.163 -2.936 -4.130 1.00 55.25 C ATOM 94 C GLY A 9 1.018 -1.602 -3.445 1.00 40.13 C ATOM 95 O GLY A 9 -0.062 -1.200 -2.999 1.00 44.22 O ATOM 0 H GLY A 9 3.000 -3.892 -3.850 1.00 2.21 H new ATOM 0 HA2 GLY A 9 1.509 -2.803 -5.155 1.00 55.25 H new ATOM 0 HA3 GLY A 9 0.200 -3.445 -4.182 1.00 55.25 H new ATOM 99 N CYS A 10 2.170 -1.011 -3.159 1.00 13.43 N ATOM 100 CA CYS A 10 2.275 0.285 -2.531 1.00 71.32 C ATOM 101 C CYS A 10 3.602 0.901 -2.915 1.00 34.10 C ATOM 102 O CYS A 10 4.609 0.210 -2.808 1.00 21.31 O ATOM 103 CB CYS A 10 2.324 0.179 -0.999 1.00 13.12 C ATOM 104 SG CYS A 10 1.194 -0.932 -0.125 1.00 42.03 S ATOM 0 H CYS A 10 3.075 -1.435 -3.365 1.00 13.43 H new ATOM 0 HA CYS A 10 1.409 0.864 -2.850 1.00 71.32 H new ATOM 0 HB2 CYS A 10 3.338 -0.114 -0.728 1.00 13.12 H new ATOM 0 HB3 CYS A 10 2.164 1.181 -0.601 1.00 13.12 H new ATOM 109 N ALA A 11 3.612 2.184 -3.260 1.00 14.23 N ATOM 110 CA ALA A 11 4.862 2.851 -3.568 1.00 74.31 C ATOM 111 C ALA A 11 5.685 2.927 -2.272 1.00 13.41 C ATOM 112 O ALA A 11 5.231 2.516 -1.192 1.00 35.22 O ATOM 113 CB ALA A 11 4.584 4.255 -4.112 1.00 24.31 C ATOM 0 H ALA A 11 2.781 2.771 -3.331 1.00 14.23 H new ATOM 0 HA ALA A 11 5.415 2.300 -4.329 1.00 74.31 H new ATOM 0 HB1 ALA A 11 5.528 4.750 -4.341 1.00 24.31 H new ATOM 0 HB2 ALA A 11 3.983 4.182 -5.019 1.00 24.31 H new ATOM 0 HB3 ALA A 11 4.043 4.834 -3.364 1.00 24.31 H new ATOM 119 N VAL A 12 6.883 3.485 -2.386 1.00 34.32 N ATOM 120 CA VAL A 12 7.811 3.675 -1.286 1.00 60.24 C ATOM 121 C VAL A 12 8.072 5.178 -1.268 1.00 35.34 C ATOM 122 O VAL A 12 8.762 5.646 -2.174 1.00 52.01 O ATOM 123 CB VAL A 12 9.090 2.829 -1.473 1.00 32.50 C ATOM 124 CG1 VAL A 12 9.879 2.804 -0.158 1.00 22.42 C ATOM 125 CG2 VAL A 12 8.729 1.399 -1.892 1.00 4.41 C ATOM 0 H VAL A 12 7.244 3.828 -3.276 1.00 34.32 H new ATOM 0 HA VAL A 12 7.414 3.336 -0.329 1.00 60.24 H new ATOM 0 HB VAL A 12 9.701 3.276 -2.258 1.00 32.50 H new ATOM 0 HG11 VAL A 12 10.782 2.208 -0.287 1.00 22.42 H new ATOM 0 HG12 VAL A 12 10.153 3.821 0.121 1.00 22.42 H new ATOM 0 HG13 VAL A 12 9.264 2.365 0.627 1.00 22.42 H new ATOM 0 HG21 VAL A 12 9.641 0.816 -2.020 1.00 4.41 H new ATOM 0 HG22 VAL A 12 8.110 0.940 -1.122 1.00 4.41 H new ATOM 0 HG23 VAL A 12 8.179 1.423 -2.833 1.00 4.41 H new ATOM 135 N PRO A 13 7.502 5.959 -0.333 1.00 23.10 N ATOM 136 CA PRO A 13 6.598 5.555 0.746 1.00 1.43 C ATOM 137 C PRO A 13 5.204 5.168 0.227 1.00 24.22 C ATOM 138 O PRO A 13 4.852 5.472 -0.914 1.00 43.34 O ATOM 139 CB PRO A 13 6.501 6.797 1.634 1.00 0.23 C ATOM 140 CG PRO A 13 6.627 7.935 0.626 1.00 55.42 C ATOM 141 CD PRO A 13 7.677 7.401 -0.333 1.00 43.04 C ATOM 0 HA PRO A 13 6.970 4.673 1.267 1.00 1.43 H new ATOM 0 HB2 PRO A 13 5.555 6.837 2.174 1.00 0.23 H new ATOM 0 HB3 PRO A 13 7.296 6.826 2.380 1.00 0.23 H new ATOM 0 HG2 PRO A 13 5.682 8.139 0.122 1.00 55.42 H new ATOM 0 HG3 PRO A 13 6.943 8.865 1.099 1.00 55.42 H new ATOM 0 HD2 PRO A 13 7.542 7.813 -1.333 1.00 43.04 H new ATOM 0 HD3 PRO A 13 8.681 7.675 -0.009 1.00 43.04 H new ATOM 149 N CYS A 14 4.384 4.515 1.064 1.00 3.13 N ATOM 150 CA CYS A 14 3.029 4.099 0.698 1.00 72.11 C ATOM 151 C CYS A 14 2.231 5.342 0.252 1.00 31.21 C ATOM 152 O CYS A 14 2.383 6.383 0.889 1.00 63.42 O ATOM 153 CB CYS A 14 2.348 3.459 1.926 1.00 71.13 C ATOM 154 SG CYS A 14 1.868 1.701 1.914 1.00 71.33 S ATOM 0 H CYS A 14 4.647 4.261 2.016 1.00 3.13 H new ATOM 0 HA CYS A 14 3.064 3.374 -0.115 1.00 72.11 H new ATOM 0 HB2 CYS A 14 3.017 3.603 2.775 1.00 71.13 H new ATOM 0 HB3 CYS A 14 1.446 4.036 2.129 1.00 71.13 H new ATOM 159 N PRO A 15 1.313 5.232 -0.731 1.00 11.24 N ATOM 160 CA PRO A 15 0.532 6.374 -1.200 1.00 34.15 C ATOM 161 C PRO A 15 -0.222 7.084 -0.078 1.00 72.41 C ATOM 162 O PRO A 15 -0.123 8.305 0.025 1.00 32.54 O ATOM 163 CB PRO A 15 -0.413 5.871 -2.296 1.00 64.13 C ATOM 164 CG PRO A 15 -0.248 4.359 -2.307 1.00 62.12 C ATOM 165 CD PRO A 15 1.047 4.069 -1.554 1.00 21.23 C ATOM 0 HA PRO A 15 1.208 7.131 -1.599 1.00 34.15 H new ATOM 0 HB2 PRO A 15 -1.445 6.152 -2.085 1.00 64.13 H new ATOM 0 HB3 PRO A 15 -0.157 6.301 -3.264 1.00 64.13 H new ATOM 0 HG2 PRO A 15 -1.096 3.871 -1.826 1.00 62.12 H new ATOM 0 HG3 PRO A 15 -0.199 3.980 -3.328 1.00 62.12 H new ATOM 0 HD2 PRO A 15 0.947 3.174 -0.940 1.00 21.23 H new ATOM 0 HD3 PRO A 15 1.868 3.889 -2.248 1.00 21.23 H new ATOM 173 N GLY A 16 -0.903 6.310 0.779 1.00 53.01 N ATOM 174 CA GLY A 16 -1.678 6.849 1.881 1.00 13.43 C ATOM 175 C GLY A 16 -2.978 7.370 1.302 1.00 2.51 C ATOM 176 O GLY A 16 -2.990 8.393 0.629 1.00 75.41 O ATOM 0 H GLY A 16 -0.925 5.292 0.718 1.00 53.01 H new ATOM 0 HA2 GLY A 16 -1.871 6.079 2.628 1.00 13.43 H new ATOM 0 HA3 GLY A 16 -1.132 7.649 2.381 1.00 13.43 H new ATOM 180 N GLY A 17 -4.064 6.634 1.523 1.00 61.22 N ATOM 181 CA GLY A 17 -5.357 7.003 0.979 1.00 44.33 C ATOM 182 C GLY A 17 -5.337 6.493 -0.454 1.00 21.40 C ATOM 183 O GLY A 17 -5.679 5.329 -0.679 1.00 62.41 O ATOM 0 H GLY A 17 -4.069 5.778 2.077 1.00 61.22 H new ATOM 0 HA2 GLY A 17 -6.169 6.551 1.548 1.00 44.33 H new ATOM 0 HA3 GLY A 17 -5.507 8.082 1.013 1.00 44.33 H new ATOM 187 N THR A 18 -4.819 7.328 -1.356 1.00 0.01 N ATOM 188 CA THR A 18 -4.618 7.249 -2.802 1.00 54.23 C ATOM 189 C THR A 18 -4.391 5.828 -3.356 1.00 64.21 C ATOM 190 O THR A 18 -3.290 5.476 -3.796 1.00 54.14 O ATOM 191 CB THR A 18 -3.485 8.236 -3.197 1.00 51.51 C ATOM 192 OG1 THR A 18 -3.373 9.366 -2.352 1.00 63.32 O ATOM 193 CG2 THR A 18 -3.656 8.764 -4.616 1.00 62.11 C ATOM 0 H THR A 18 -4.473 8.229 -1.026 1.00 0.01 H new ATOM 0 HA THR A 18 -5.554 7.543 -3.277 1.00 54.23 H new ATOM 0 HB THR A 18 -2.582 7.633 -3.102 1.00 51.51 H new ATOM 0 HG1 THR A 18 -2.639 9.936 -2.664 1.00 63.32 H new ATOM 0 HG21 THR A 18 -2.842 9.450 -4.849 1.00 62.11 H new ATOM 0 HG22 THR A 18 -3.641 7.931 -5.319 1.00 62.11 H new ATOM 0 HG23 THR A 18 -4.608 9.289 -4.697 1.00 62.11 H new ATOM 201 N GLY A 19 -5.444 5.005 -3.395 1.00 42.33 N ATOM 202 CA GLY A 19 -5.370 3.643 -3.904 1.00 3.32 C ATOM 203 C GLY A 19 -4.552 2.680 -3.045 1.00 11.23 C ATOM 204 O GLY A 19 -4.014 1.718 -3.597 1.00 11.34 O ATOM 0 H GLY A 19 -6.374 5.272 -3.071 1.00 42.33 H new ATOM 0 HA2 GLY A 19 -6.382 3.251 -4.000 1.00 3.32 H new ATOM 0 HA3 GLY A 19 -4.941 3.668 -4.906 1.00 3.32 H new ATOM 208 N CYS A 20 -4.359 2.919 -1.736 1.00 5.10 N ATOM 209 CA CYS A 20 -3.561 1.980 -0.954 1.00 43.01 C ATOM 210 C CYS A 20 -4.307 0.678 -0.642 1.00 0.11 C ATOM 211 O CYS A 20 -5.184 0.641 0.224 1.00 2.44 O ATOM 212 CB CYS A 20 -3.013 2.520 0.366 1.00 4.23 C ATOM 213 SG CYS A 20 -2.015 1.223 1.204 1.00 35.12 S ATOM 0 H CYS A 20 -4.729 3.719 -1.222 1.00 5.10 H new ATOM 0 HA CYS A 20 -2.717 1.796 -1.619 1.00 43.01 H new ATOM 0 HB2 CYS A 20 -2.399 3.402 0.182 1.00 4.23 H new ATOM 0 HB3 CYS A 20 -3.835 2.833 1.011 1.00 4.23 H new ATOM 218 N ARG A 21 -3.839 -0.446 -1.189 1.00 21.42 N ATOM 219 CA ARG A 21 -4.484 -1.743 -0.936 1.00 14.42 C ATOM 220 C ARG A 21 -3.968 -2.463 0.316 1.00 62.32 C ATOM 221 O ARG A 21 -3.461 -3.580 0.246 1.00 44.22 O ATOM 222 CB ARG A 21 -4.467 -2.624 -2.182 1.00 73.42 C ATOM 223 CG ARG A 21 -3.070 -2.861 -2.784 1.00 14.40 C ATOM 224 CD ARG A 21 -2.998 -4.324 -3.203 1.00 41.44 C ATOM 225 NE ARG A 21 -1.998 -4.590 -4.250 1.00 0.13 N ATOM 226 CZ ARG A 21 -2.155 -4.299 -5.553 1.00 31.10 C ATOM 227 NH1 ARG A 21 -3.211 -3.612 -5.982 1.00 54.31 N ATOM 228 NH2 ARG A 21 -1.244 -4.698 -6.432 1.00 5.42 N ATOM 0 H ARG A 21 -3.026 -0.489 -1.803 1.00 21.42 H new ATOM 0 HA ARG A 21 -5.527 -1.524 -0.708 1.00 14.42 H new ATOM 0 HB2 ARG A 21 -4.909 -3.589 -1.934 1.00 73.42 H new ATOM 0 HB3 ARG A 21 -5.102 -2.168 -2.941 1.00 73.42 H new ATOM 0 HG2 ARG A 21 -2.905 -2.208 -3.641 1.00 14.40 H new ATOM 0 HG3 ARG A 21 -2.293 -2.632 -2.054 1.00 14.40 H new ATOM 0 HD2 ARG A 21 -2.767 -4.932 -2.329 1.00 41.44 H new ATOM 0 HD3 ARG A 21 -3.978 -4.639 -3.560 1.00 41.44 H new ATOM 0 HE ARG A 21 -1.121 -5.027 -3.966 1.00 0.13 H new ATOM 0 HH11 ARG A 21 -3.918 -3.297 -5.318 1.00 54.31 H new ATOM 0 HH12 ARG A 21 -3.313 -3.401 -6.975 1.00 54.31 H new ATOM 0 HH21 ARG A 21 -0.428 -5.224 -6.118 1.00 5.42 H new ATOM 0 HH22 ARG A 21 -1.360 -4.479 -7.421 1.00 5.42 H new ATOM 242 N CYS A 22 -3.939 -1.768 1.450 1.00 4.11 N ATOM 243 CA CYS A 22 -3.511 -2.298 2.762 1.00 43.34 C ATOM 244 C CYS A 22 -4.614 -2.109 3.819 1.00 12.30 C ATOM 245 O CYS A 22 -4.366 -2.385 4.991 1.00 40.12 O ATOM 246 CB CYS A 22 -2.267 -1.609 3.392 1.00 23.21 C ATOM 247 SG CYS A 22 -0.593 -1.454 2.690 1.00 65.24 S ATOM 0 H CYS A 22 -4.220 -0.788 1.493 1.00 4.11 H new ATOM 0 HA CYS A 22 -3.279 -3.338 2.532 1.00 43.34 H new ATOM 0 HB2 CYS A 22 -2.583 -0.587 3.600 1.00 23.21 H new ATOM 0 HB3 CYS A 22 -2.127 -2.101 4.354 1.00 23.21 H new ATOM 252 N THR A 23 -5.809 -1.635 3.476 1.00 5.51 N ATOM 253 CA THR A 23 -6.842 -1.373 4.475 1.00 22.21 C ATOM 254 C THR A 23 -8.233 -1.722 3.946 1.00 34.55 C ATOM 255 O THR A 23 -8.417 -1.838 2.730 1.00 62.24 O ATOM 256 CB THR A 23 -6.629 0.109 4.895 1.00 74.23 C ATOM 257 OG1 THR A 23 -7.690 0.674 5.626 1.00 4.43 O ATOM 258 CG2 THR A 23 -6.347 1.066 3.720 1.00 32.15 C ATOM 0 H THR A 23 -6.086 -1.425 2.517 1.00 5.51 H new ATOM 0 HA THR A 23 -6.765 -2.007 5.358 1.00 22.21 H new ATOM 0 HB THR A 23 -5.749 0.023 5.532 1.00 74.23 H new ATOM 0 HG1 THR A 23 -7.474 1.603 5.850 1.00 4.43 H new ATOM 0 HG21 THR A 23 -6.211 2.078 4.100 1.00 32.15 H new ATOM 0 HG22 THR A 23 -5.443 0.748 3.201 1.00 32.15 H new ATOM 0 HG23 THR A 23 -7.188 1.049 3.027 1.00 32.15 H new ATOM 266 N SER A 24 -9.172 -1.931 4.873 1.00 33.34 N ATOM 267 CA SER A 24 -10.564 -2.266 4.643 1.00 33.41 C ATOM 268 C SER A 24 -11.264 -1.057 4.034 1.00 51.14 C ATOM 269 O SER A 24 -11.769 -0.182 4.745 1.00 23.14 O ATOM 270 CB SER A 24 -11.212 -2.765 5.945 1.00 52.02 C ATOM 271 OG SER A 24 -10.662 -2.204 7.128 1.00 64.31 O ATOM 0 H SER A 24 -8.957 -1.864 5.868 1.00 33.34 H new ATOM 0 HA SER A 24 -10.657 -3.087 3.932 1.00 33.41 H new ATOM 0 HB2 SER A 24 -12.279 -2.542 5.914 1.00 52.02 H new ATOM 0 HB3 SER A 24 -11.114 -3.850 5.993 1.00 52.02 H new ATOM 0 HG SER A 24 -11.127 -2.569 7.910 1.00 64.31 H new ATOM 277 N ALA A 25 -11.220 -1.000 2.704 1.00 20.40 N ATOM 278 CA ALA A 25 -11.788 0.020 1.847 1.00 42.41 C ATOM 279 C ALA A 25 -11.791 -0.566 0.431 1.00 72.33 C ATOM 280 O ALA A 25 -10.797 -0.424 -0.294 1.00 63.33 O ATOM 281 CB ALA A 25 -10.932 1.295 1.943 1.00 72.33 C ATOM 0 H ALA A 25 -10.748 -1.725 2.164 1.00 20.40 H new ATOM 0 HA ALA A 25 -12.802 0.296 2.136 1.00 42.41 H new ATOM 0 HB1 ALA A 25 -11.355 2.067 1.300 1.00 72.33 H new ATOM 0 HB2 ALA A 25 -10.920 1.649 2.974 1.00 72.33 H new ATOM 0 HB3 ALA A 25 -9.914 1.074 1.623 1.00 72.33 H new ATOM 287 N ARG A 26 -12.822 -1.337 0.078 1.00 40.01 N ATOM 288 CA ARG A 26 -12.972 -1.954 -1.236 1.00 21.55 C ATOM 289 C ARG A 26 -14.462 -2.123 -1.427 1.00 24.30 C ATOM 290 O ARG A 26 -15.072 -1.194 -1.992 1.00 24.40 O ATOM 291 CB ARG A 26 -12.172 -3.273 -1.341 1.00 31.10 C ATOM 292 CG ARG A 26 -12.035 -3.793 -2.784 1.00 3.35 C ATOM 293 CD ARG A 26 -13.307 -4.461 -3.317 1.00 4.03 C ATOM 294 NE ARG A 26 -13.167 -4.888 -4.712 1.00 1.11 N ATOM 295 CZ ARG A 26 -14.156 -5.375 -5.467 1.00 43.12 C ATOM 296 NH1 ARG A 26 -15.327 -5.725 -4.950 1.00 13.44 N ATOM 297 NH2 ARG A 26 -13.967 -5.523 -6.770 1.00 35.14 N ATOM 0 H ARG A 26 -13.590 -1.553 0.713 1.00 40.01 H new ATOM 0 HA ARG A 26 -12.558 -1.340 -2.036 1.00 21.55 H new ATOM 0 HB2 ARG A 26 -11.177 -3.120 -0.922 1.00 31.10 H new ATOM 0 HB3 ARG A 26 -12.660 -4.035 -0.733 1.00 31.10 H new ATOM 0 HG2 ARG A 26 -11.770 -2.962 -3.437 1.00 3.35 H new ATOM 0 HG3 ARG A 26 -11.213 -4.508 -2.828 1.00 3.35 H new ATOM 0 HD2 ARG A 26 -13.548 -5.325 -2.697 1.00 4.03 H new ATOM 0 HD3 ARG A 26 -14.142 -3.766 -3.234 1.00 4.03 H new ATOM 0 HE ARG A 26 -12.244 -4.807 -5.139 1.00 1.11 H new ATOM 0 HH11 ARG A 26 -15.493 -5.625 -3.948 1.00 13.44 H new ATOM 0 HH12 ARG A 26 -16.062 -6.094 -5.554 1.00 13.44 H new ATOM 0 HH21 ARG A 26 -13.073 -5.266 -7.188 1.00 35.14 H new ATOM 0 HH22 ARG A 26 -14.716 -5.894 -7.355 1.00 35.14 H new TER 311 ARG A 26 HETATM 312 ZN ZN A 100 0.053 0.261 1.427 1.00 34.43 ZN HETATM 313 ZN ZN A 120 1.203 -2.381 1.820 1.00 3.44 ZN