USER MOD reduce.3.24.130724 H: found=0, std=0, add=158, rem=0, adj=11 USER MOD reduce.3.24.130724 removed 159 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 13 SER OG : rot 74:sc= 0.108 USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 15 SER OG : rot 180:sc= 0 USER MOD Single : A 17 THR OG1 : rot 180:sc= 0 USER MOD Single : A 19 ASN :FLIP amide:sc= 0.87 F(o=-0.36,f=0.87) USER MOD Single : A 23 SER OG : rot 180:sc= 0 USER MOD Single : A 25 THR OG1 : rot -31:sc= 0.0939 USER MOD Single : A 27 THR OG1 : rot 180:sc= 0 USER MOD Single : A 28 ASN :FLIP amide:sc= -0.759! C(o=-1.8!,f=-0.76!) USER MOD Single : A 30 SER OG : rot 180:sc= 0 USER MOD Single : A 32 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 33 SER OG : rot 180:sc= 0 USER MOD Single : A 35 LYS NZ :NH3+ 153:sc= 0.0342 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N ASP A 8 -8.939 -5.279 -6.849 1.00 0.00 N ATOM 2 CA ASP A 8 -9.018 -4.416 -5.684 1.00 0.00 C ATOM 3 C ASP A 8 -7.607 -4.121 -5.175 1.00 0.00 C ATOM 4 O ASP A 8 -6.766 -5.017 -5.113 1.00 0.00 O ATOM 5 CB ASP A 8 -9.799 -5.088 -4.552 1.00 0.00 C ATOM 6 CG ASP A 8 -10.625 -4.138 -3.683 1.00 0.00 C ATOM 7 OD1 ASP A 8 -10.027 -3.556 -2.752 1.00 0.00 O ATOM 8 OD2 ASP A 8 -11.835 -4.014 -3.970 1.00 0.00 O ATOM 0 HA ASP A 8 -9.528 -3.499 -5.979 1.00 0.00 H new ATOM 0 HB2 ASP A 8 -10.466 -5.834 -4.984 1.00 0.00 H new ATOM 0 HB3 ASP A 8 -9.096 -5.622 -3.913 1.00 0.00 H new ATOM 13 N PRO A 9 -7.384 -2.829 -4.815 1.00 0.00 N ATOM 14 CA PRO A 9 -6.086 -2.405 -4.313 1.00 0.00 C ATOM 15 C PRO A 9 -5.874 -2.880 -2.875 1.00 0.00 C ATOM 16 O PRO A 9 -6.782 -3.438 -2.260 1.00 0.00 O ATOM 17 CB PRO A 9 -6.090 -0.891 -4.446 1.00 0.00 C ATOM 18 CG PRO A 9 -7.549 -0.487 -4.578 1.00 0.00 C ATOM 19 CD PRO A 9 -8.355 -1.741 -4.875 1.00 0.00 C ATOM 0 HA PRO A 9 -5.256 -2.838 -4.871 1.00 0.00 H new ATOM 0 HB2 PRO A 9 -5.632 -0.421 -3.575 1.00 0.00 H new ATOM 0 HB3 PRO A 9 -5.517 -0.574 -5.317 1.00 0.00 H new ATOM 0 HG2 PRO A 9 -7.899 -0.017 -3.659 1.00 0.00 H new ATOM 0 HG3 PRO A 9 -7.672 0.244 -5.377 1.00 0.00 H new ATOM 0 HD2 PRO A 9 -9.152 -1.881 -4.145 1.00 0.00 H new ATOM 0 HD3 PRO A 9 -8.827 -1.685 -5.856 1.00 0.00 H new ATOM 27 N CYS A 10 -4.668 -2.640 -2.379 1.00 0.00 N ATOM 28 CA CYS A 10 -4.326 -3.035 -1.023 1.00 0.00 C ATOM 29 C CYS A 10 -4.982 -2.050 -0.054 1.00 0.00 C ATOM 30 O CYS A 10 -5.185 -0.886 -0.392 1.00 0.00 O ATOM 31 CB CYS A 10 -2.810 -3.108 -0.822 1.00 0.00 C ATOM 32 SG CYS A 10 -2.261 -3.022 0.921 1.00 0.00 S ATOM 0 H CYS A 10 -3.917 -2.178 -2.891 1.00 0.00 H new ATOM 0 HA CYS A 10 -4.703 -4.039 -0.828 1.00 0.00 H new ATOM 0 HB2 CYS A 10 -2.444 -4.038 -1.258 1.00 0.00 H new ATOM 0 HB3 CYS A 10 -2.345 -2.292 -1.375 1.00 0.00 H new ATOM 37 N GLU A 11 -5.296 -2.555 1.130 1.00 0.00 N ATOM 38 CA GLU A 11 -5.927 -1.735 2.149 1.00 0.00 C ATOM 39 C GLU A 11 -4.867 -0.961 2.938 1.00 0.00 C ATOM 40 O GLU A 11 -4.592 -1.240 4.103 1.00 0.00 O ATOM 41 CB GLU A 11 -6.792 -2.586 3.080 1.00 0.00 C ATOM 42 CG GLU A 11 -8.186 -2.801 2.491 1.00 0.00 C ATOM 43 CD GLU A 11 -8.174 -3.919 1.447 1.00 0.00 C ATOM 44 OE1 GLU A 11 -7.794 -5.048 1.830 1.00 0.00 O ATOM 45 OE2 GLU A 11 -8.545 -3.622 0.292 1.00 0.00 O ATOM 0 H GLU A 11 -5.125 -3.522 1.406 1.00 0.00 H new ATOM 0 HA GLU A 11 -6.582 -1.016 1.656 1.00 0.00 H new ATOM 0 HB2 GLU A 11 -6.312 -3.550 3.248 1.00 0.00 H new ATOM 0 HB3 GLU A 11 -6.875 -2.098 4.051 1.00 0.00 H new ATOM 0 HG2 GLU A 11 -8.887 -3.050 3.288 1.00 0.00 H new ATOM 0 HG3 GLU A 11 -8.538 -1.876 2.034 1.00 0.00 H new ATOM 52 N CYS A 12 -4.274 0.026 2.266 1.00 0.00 N ATOM 53 CA CYS A 12 -3.249 0.858 2.869 1.00 0.00 C ATOM 54 C CYS A 12 -3.902 1.941 3.713 1.00 0.00 C ATOM 55 O CYS A 12 -3.357 2.285 4.760 1.00 0.00 O ATOM 56 CB CYS A 12 -2.384 1.471 1.772 1.00 0.00 C ATOM 57 SG CYS A 12 -0.745 0.702 1.825 1.00 0.00 S ATOM 0 H CYS A 12 -4.492 0.265 1.299 1.00 0.00 H new ATOM 0 HA CYS A 12 -2.614 0.254 3.516 1.00 0.00 H new ATOM 0 HB2 CYS A 12 -2.844 1.313 0.796 1.00 0.00 H new ATOM 0 HB3 CYS A 12 -2.300 2.548 1.915 1.00 0.00 H new ATOM 62 N SER A 13 -5.035 2.451 3.253 1.00 0.00 N ATOM 63 CA SER A 13 -5.738 3.492 3.984 1.00 0.00 C ATOM 64 C SER A 13 -6.772 4.161 3.078 1.00 0.00 C ATOM 65 O SER A 13 -7.808 4.627 3.549 1.00 0.00 O ATOM 66 CB SER A 13 -4.761 4.534 4.534 1.00 0.00 C ATOM 67 OG SER A 13 -4.686 4.496 5.957 1.00 0.00 O ATOM 0 H SER A 13 -5.484 2.163 2.383 1.00 0.00 H new ATOM 0 HA SER A 13 -6.249 3.031 4.829 1.00 0.00 H new ATOM 0 HB2 SER A 13 -3.770 4.360 4.114 1.00 0.00 H new ATOM 0 HB3 SER A 13 -5.073 5.528 4.214 1.00 0.00 H new ATOM 0 HG SER A 13 -4.185 3.702 6.237 1.00 0.00 H new ATOM 73 N LYS A 14 -6.456 4.188 1.790 1.00 0.00 N ATOM 74 CA LYS A 14 -7.346 4.791 0.813 1.00 0.00 C ATOM 75 C LYS A 14 -7.317 6.312 0.975 1.00 0.00 C ATOM 76 O LYS A 14 -7.000 7.035 0.031 1.00 0.00 O ATOM 77 CB LYS A 14 -8.749 4.189 0.921 1.00 0.00 C ATOM 78 CG LYS A 14 -8.696 2.662 0.852 1.00 0.00 C ATOM 79 CD LYS A 14 -10.053 2.083 0.449 1.00 0.00 C ATOM 80 CE LYS A 14 -9.930 0.606 0.070 1.00 0.00 C ATOM 81 NZ LYS A 14 -9.476 0.466 -1.332 1.00 0.00 N ATOM 0 H LYS A 14 -5.596 3.802 1.402 1.00 0.00 H new ATOM 0 HA LYS A 14 -7.006 4.570 -0.199 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -9.210 4.499 1.859 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -9.376 4.572 0.116 1.00 0.00 H new ATOM 0 HG2 LYS A 14 -7.937 2.353 0.133 1.00 0.00 H new ATOM 0 HG3 LYS A 14 -8.399 2.261 1.821 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -10.758 2.193 1.273 1.00 0.00 H new ATOM 0 HD3 LYS A 14 -10.456 2.645 -0.393 1.00 0.00 H new ATOM 0 HE2 LYS A 14 -9.225 0.111 0.738 1.00 0.00 H new ATOM 0 HE3 LYS A 14 -10.892 0.110 0.198 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 -9.398 -0.543 -1.573 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 -10.163 0.921 -1.966 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 -8.548 0.921 -1.443 1.00 0.00 H new ATOM 95 N SER A 15 -7.650 6.755 2.179 1.00 0.00 N ATOM 96 CA SER A 15 -7.665 8.177 2.476 1.00 0.00 C ATOM 97 C SER A 15 -6.539 8.882 1.719 1.00 0.00 C ATOM 98 O SER A 15 -6.786 9.816 0.959 1.00 0.00 O ATOM 99 CB SER A 15 -7.532 8.426 3.980 1.00 0.00 C ATOM 100 OG SER A 15 -7.324 9.804 4.276 1.00 0.00 O ATOM 0 H SER A 15 -7.912 6.154 2.960 1.00 0.00 H new ATOM 0 HA SER A 15 -8.622 8.585 2.151 1.00 0.00 H new ATOM 0 HB2 SER A 15 -8.433 8.078 4.486 1.00 0.00 H new ATOM 0 HB3 SER A 15 -6.700 7.841 4.372 1.00 0.00 H new ATOM 0 HG SER A 15 -7.246 9.922 5.246 1.00 0.00 H new ATOM 106 N GLY A 16 -5.324 8.407 1.954 1.00 0.00 N ATOM 107 CA GLY A 16 -4.157 8.981 1.304 1.00 0.00 C ATOM 108 C GLY A 16 -2.892 8.734 2.128 1.00 0.00 C ATOM 109 O GLY A 16 -1.784 8.780 1.599 1.00 0.00 O ATOM 0 H GLY A 16 -5.122 7.632 2.585 1.00 0.00 H new ATOM 0 HA2 GLY A 16 -4.039 8.547 0.311 1.00 0.00 H new ATOM 0 HA3 GLY A 16 -4.303 10.053 1.168 1.00 0.00 H new ATOM 113 N THR A 17 -3.103 8.476 3.411 1.00 0.00 N ATOM 114 CA THR A 17 -1.993 8.221 4.314 1.00 0.00 C ATOM 115 C THR A 17 -1.405 6.833 4.059 1.00 0.00 C ATOM 116 O THR A 17 -1.874 5.843 4.620 1.00 0.00 O ATOM 117 CB THR A 17 -2.495 8.415 5.746 1.00 0.00 C ATOM 118 OG1 THR A 17 -2.530 9.830 5.913 1.00 0.00 O ATOM 119 CG2 THR A 17 -1.482 7.941 6.790 1.00 0.00 C ATOM 0 H THR A 17 -4.025 8.438 3.846 1.00 0.00 H new ATOM 0 HA THR A 17 -1.175 8.921 4.143 1.00 0.00 H new ATOM 0 HB THR A 17 -3.433 7.875 5.879 1.00 0.00 H new ATOM 0 HG1 THR A 17 -2.847 10.045 6.815 1.00 0.00 H new ATOM 0 HG21 THR A 17 -1.887 8.101 7.789 1.00 0.00 H new ATOM 0 HG22 THR A 17 -1.281 6.880 6.646 1.00 0.00 H new ATOM 0 HG23 THR A 17 -0.555 8.504 6.680 1.00 0.00 H new ATOM 127 N CYS A 18 -0.387 6.802 3.210 1.00 0.00 N ATOM 128 CA CYS A 18 0.270 5.550 2.872 1.00 0.00 C ATOM 129 C CYS A 18 1.418 5.330 3.860 1.00 0.00 C ATOM 130 O CYS A 18 2.145 6.266 4.190 1.00 0.00 O ATOM 131 CB CYS A 18 0.752 5.538 1.422 1.00 0.00 C ATOM 132 SG CYS A 18 -0.002 4.242 0.372 1.00 0.00 S ATOM 0 H CYS A 18 -0.001 7.624 2.746 1.00 0.00 H new ATOM 0 HA CYS A 18 -0.441 4.728 2.954 1.00 0.00 H new ATOM 0 HB2 CYS A 18 0.545 6.512 0.977 1.00 0.00 H new ATOM 0 HB3 CYS A 18 1.834 5.407 1.415 1.00 0.00 H new ATOM 137 N ASN A 19 1.546 4.088 4.301 1.00 0.00 N ATOM 138 CA ASN A 19 2.594 3.733 5.242 1.00 0.00 C ATOM 139 C ASN A 19 3.798 3.182 4.477 1.00 0.00 C ATOM 140 O ASN A 19 4.616 2.432 5.002 1.00 0.00 O ATOM 141 CB ASN A 19 2.118 2.651 6.215 1.00 0.00 C ATOM 142 CG ASN A 19 2.927 2.685 7.513 1.00 0.00 C ATOM 143 OD1 ASN A 19 2.252 3.154 8.558 1.00 0.00 O flip ATOM 144 ND2 ASN A 19 4.088 2.311 7.561 1.00 0.00 N flip ATOM 0 H ASN A 19 0.941 3.315 4.024 1.00 0.00 H new ATOM 0 HA ASN A 19 2.861 4.630 5.801 1.00 0.00 H new ATOM 0 HB2 ASN A 19 1.061 2.797 6.437 1.00 0.00 H new ATOM 0 HB3 ASN A 19 2.213 1.670 5.749 1.00 0.00 H new ATOM 0 HD21 ASN A 19 4.546 1.962 6.720 1.00 0.00 H new ATOM 0 HD22 ASN A 19 4.600 2.348 8.443 1.00 0.00 H new ATOM 151 N CYS A 20 3.885 3.578 3.204 1.00 0.00 N ATOM 152 CA CYS A 20 4.965 3.149 2.339 1.00 0.00 C ATOM 153 C CYS A 20 5.898 4.321 2.069 1.00 0.00 C ATOM 154 O CYS A 20 6.363 4.460 0.939 1.00 0.00 O ATOM 155 CB CYS A 20 4.389 2.604 1.036 1.00 0.00 C ATOM 156 SG CYS A 20 3.026 1.478 1.431 1.00 0.00 S ATOM 0 H CYS A 20 3.211 4.199 2.756 1.00 0.00 H new ATOM 0 HA CYS A 20 5.535 2.357 2.825 1.00 0.00 H new ATOM 0 HB2 CYS A 20 4.034 3.421 0.408 1.00 0.00 H new ATOM 0 HB3 CYS A 20 5.160 2.080 0.471 1.00 0.00 H new ATOM 161 N GLY A 21 6.150 5.129 3.088 1.00 0.00 N ATOM 162 CA GLY A 21 7.026 6.277 2.935 1.00 0.00 C ATOM 163 C GLY A 21 8.341 6.070 3.688 1.00 0.00 C ATOM 164 O GLY A 21 8.977 7.034 4.112 1.00 0.00 O ATOM 0 H GLY A 21 5.762 5.011 4.024 1.00 0.00 H new ATOM 0 HA2 GLY A 21 7.231 6.443 1.878 1.00 0.00 H new ATOM 0 HA3 GLY A 21 6.527 7.172 3.308 1.00 0.00 H new ATOM 168 N GLY A 22 8.708 4.804 3.836 1.00 0.00 N ATOM 169 CA GLY A 22 9.935 4.458 4.533 1.00 0.00 C ATOM 170 C GLY A 22 10.129 2.942 4.579 1.00 0.00 C ATOM 171 O GLY A 22 11.242 2.449 4.402 1.00 0.00 O ATOM 0 H GLY A 22 8.177 4.007 3.485 1.00 0.00 H new ATOM 0 HA2 GLY A 22 10.785 4.922 4.033 1.00 0.00 H new ATOM 0 HA3 GLY A 22 9.906 4.856 5.547 1.00 0.00 H new ATOM 175 N SER A 23 9.030 2.244 4.820 1.00 0.00 N ATOM 176 CA SER A 23 9.064 0.793 4.892 1.00 0.00 C ATOM 177 C SER A 23 7.655 0.226 4.708 1.00 0.00 C ATOM 178 O SER A 23 6.705 0.702 5.325 1.00 0.00 O ATOM 179 CB SER A 23 9.656 0.322 6.223 1.00 0.00 C ATOM 180 OG SER A 23 10.882 -0.382 6.042 1.00 0.00 O ATOM 0 H SER A 23 8.109 2.656 4.968 1.00 0.00 H new ATOM 0 HA SER A 23 9.704 0.426 4.090 1.00 0.00 H new ATOM 0 HB2 SER A 23 9.824 1.183 6.870 1.00 0.00 H new ATOM 0 HB3 SER A 23 8.939 -0.323 6.731 1.00 0.00 H new ATOM 0 HG SER A 23 11.229 -0.664 6.914 1.00 0.00 H new ATOM 186 N CYS A 24 7.566 -0.786 3.855 1.00 0.00 N ATOM 187 CA CYS A 24 6.288 -1.423 3.581 1.00 0.00 C ATOM 188 C CYS A 24 6.079 -2.537 4.608 1.00 0.00 C ATOM 189 O CYS A 24 7.032 -3.202 5.013 1.00 0.00 O ATOM 190 CB CYS A 24 6.215 -1.948 2.147 1.00 0.00 C ATOM 191 SG CYS A 24 4.536 -2.406 1.583 1.00 0.00 S ATOM 0 H CYS A 24 8.357 -1.180 3.346 1.00 0.00 H new ATOM 0 HA CYS A 24 5.486 -0.691 3.671 1.00 0.00 H new ATOM 0 HB2 CYS A 24 6.614 -1.187 1.476 1.00 0.00 H new ATOM 0 HB3 CYS A 24 6.863 -2.820 2.061 1.00 0.00 H new ATOM 196 N THR A 25 4.825 -2.708 5.001 1.00 0.00 N ATOM 197 CA THR A 25 4.478 -3.731 5.972 1.00 0.00 C ATOM 198 C THR A 25 3.484 -4.725 5.368 1.00 0.00 C ATOM 199 O THR A 25 3.296 -5.819 5.898 1.00 0.00 O ATOM 200 CB THR A 25 3.952 -3.032 7.228 1.00 0.00 C ATOM 201 OG1 THR A 25 3.761 -4.091 8.161 1.00 0.00 O ATOM 202 CG2 THR A 25 2.550 -2.451 7.030 1.00 0.00 C ATOM 0 H THR A 25 4.037 -2.155 4.664 1.00 0.00 H new ATOM 0 HA THR A 25 5.350 -4.322 6.252 1.00 0.00 H new ATOM 0 HB THR A 25 4.638 -2.235 7.514 1.00 0.00 H new ATOM 0 HG1 THR A 25 3.529 -4.913 7.680 1.00 0.00 H new ATOM 0 HG21 THR A 25 2.224 -1.966 7.950 1.00 0.00 H new ATOM 0 HG22 THR A 25 2.570 -1.720 6.222 1.00 0.00 H new ATOM 0 HG23 THR A 25 1.856 -3.253 6.776 1.00 0.00 H new ATOM 210 N CYS A 26 2.873 -4.307 4.269 1.00 0.00 N ATOM 211 CA CYS A 26 1.902 -5.147 3.587 1.00 0.00 C ATOM 212 C CYS A 26 2.633 -5.943 2.503 1.00 0.00 C ATOM 213 O CYS A 26 3.511 -5.413 1.825 1.00 0.00 O ATOM 214 CB CYS A 26 0.747 -4.324 3.012 1.00 0.00 C ATOM 215 SG CYS A 26 0.895 -2.517 3.260 1.00 0.00 S ATOM 0 H CYS A 26 3.031 -3.398 3.834 1.00 0.00 H new ATOM 0 HA CYS A 26 1.449 -5.837 4.299 1.00 0.00 H new ATOM 0 HB2 CYS A 26 0.673 -4.525 1.943 1.00 0.00 H new ATOM 0 HB3 CYS A 26 -0.184 -4.664 3.466 1.00 0.00 H new ATOM 220 N THR A 27 2.243 -7.202 2.376 1.00 0.00 N ATOM 221 CA THR A 27 2.850 -8.076 1.385 1.00 0.00 C ATOM 222 C THR A 27 2.117 -7.957 0.048 1.00 0.00 C ATOM 223 O THR A 27 2.747 -7.878 -1.004 1.00 0.00 O ATOM 224 CB THR A 27 2.856 -9.498 1.951 1.00 0.00 C ATOM 225 OG1 THR A 27 4.027 -10.089 1.391 1.00 0.00 O ATOM 226 CG2 THR A 27 1.711 -10.351 1.402 1.00 0.00 C ATOM 0 H THR A 27 1.515 -7.638 2.942 1.00 0.00 H new ATOM 0 HA THR A 27 3.881 -7.787 1.180 1.00 0.00 H new ATOM 0 HB THR A 27 2.789 -9.456 3.038 1.00 0.00 H new ATOM 0 HG1 THR A 27 4.110 -11.013 1.707 1.00 0.00 H new ATOM 0 HG21 THR A 27 1.761 -11.350 1.835 1.00 0.00 H new ATOM 0 HG22 THR A 27 0.758 -9.891 1.661 1.00 0.00 H new ATOM 0 HG23 THR A 27 1.797 -10.421 0.318 1.00 0.00 H new ATOM 234 N ASN A 28 0.795 -7.949 0.134 1.00 0.00 N ATOM 235 CA ASN A 28 -0.032 -7.841 -1.057 1.00 0.00 C ATOM 236 C ASN A 28 -0.275 -6.364 -1.371 1.00 0.00 C ATOM 237 O ASN A 28 -1.396 -5.930 -1.630 1.00 0.00 O ATOM 238 CB ASN A 28 -1.392 -8.510 -0.846 1.00 0.00 C ATOM 239 CG ASN A 28 -2.186 -7.803 0.253 1.00 0.00 C ATOM 240 OD1 ASN A 28 -2.082 -8.377 1.449 1.00 0.00 O flip ATOM 241 ND2 ASN A 28 -2.850 -6.804 0.032 1.00 0.00 N flip ATOM 0 H ASN A 28 0.276 -8.015 1.009 1.00 0.00 H new ATOM 0 HA ASN A 28 0.490 -8.336 -1.876 1.00 0.00 H new ATOM 0 HB2 ASN A 28 -1.958 -8.492 -1.777 1.00 0.00 H new ATOM 0 HB3 ASN A 28 -1.249 -9.557 -0.580 1.00 0.00 H new ATOM 0 HD21 ASN A 28 -2.887 -6.414 -0.910 1.00 0.00 H new ATOM 0 HD22 ASN A 28 -3.368 -6.358 0.789 1.00 0.00 H new ATOM 248 N CYS A 29 0.814 -5.592 -1.340 1.00 0.00 N ATOM 249 CA CYS A 29 0.757 -4.171 -1.617 1.00 0.00 C ATOM 250 C CYS A 29 1.094 -3.922 -3.079 1.00 0.00 C ATOM 251 O CYS A 29 1.499 -4.861 -3.762 1.00 0.00 O ATOM 252 CB CYS A 29 1.734 -3.436 -0.702 1.00 0.00 C ATOM 253 SG CYS A 29 1.195 -1.715 -0.542 1.00 0.00 S ATOM 0 H CYS A 29 1.748 -5.939 -1.123 1.00 0.00 H new ATOM 0 HA CYS A 29 -0.249 -3.796 -1.426 1.00 0.00 H new ATOM 0 HB2 CYS A 29 1.768 -3.914 0.277 1.00 0.00 H new ATOM 0 HB3 CYS A 29 2.743 -3.480 -1.113 1.00 0.00 H new ATOM 258 N SER A 30 0.925 -2.686 -3.528 1.00 0.00 N ATOM 259 CA SER A 30 1.217 -2.344 -4.908 1.00 0.00 C ATOM 260 C SER A 30 1.075 -0.836 -5.116 1.00 0.00 C ATOM 261 O SER A 30 0.347 -0.393 -6.002 1.00 0.00 O ATOM 262 CB SER A 30 0.296 -3.101 -5.870 1.00 0.00 C ATOM 263 OG SER A 30 0.868 -3.227 -7.169 1.00 0.00 O ATOM 0 H SER A 30 0.589 -1.909 -2.959 1.00 0.00 H new ATOM 0 HA SER A 30 2.244 -2.638 -5.122 1.00 0.00 H new ATOM 0 HB2 SER A 30 0.088 -4.093 -5.468 1.00 0.00 H new ATOM 0 HB3 SER A 30 -0.659 -2.580 -5.943 1.00 0.00 H new ATOM 0 HG SER A 30 0.251 -3.717 -7.752 1.00 0.00 H new ATOM 269 N CYS A 31 1.784 -0.087 -4.284 1.00 0.00 N ATOM 270 CA CYS A 31 1.748 1.363 -4.364 1.00 0.00 C ATOM 271 C CYS A 31 3.035 1.839 -5.041 1.00 0.00 C ATOM 272 O CYS A 31 3.012 2.262 -6.195 1.00 0.00 O ATOM 273 CB CYS A 31 1.556 2.001 -2.986 1.00 0.00 C ATOM 274 SG CYS A 31 0.445 1.081 -1.861 1.00 0.00 S ATOM 0 H CYS A 31 2.387 -0.458 -3.550 1.00 0.00 H new ATOM 0 HA CYS A 31 0.890 1.676 -4.958 1.00 0.00 H new ATOM 0 HB2 CYS A 31 2.531 2.101 -2.509 1.00 0.00 H new ATOM 0 HB3 CYS A 31 1.161 3.008 -3.120 1.00 0.00 H new ATOM 279 N LYS A 32 4.124 1.755 -4.292 1.00 0.00 N ATOM 280 CA LYS A 32 5.418 2.172 -4.806 1.00 0.00 C ATOM 281 C LYS A 32 6.486 1.944 -3.733 1.00 0.00 C ATOM 282 O LYS A 32 6.263 2.237 -2.558 1.00 0.00 O ATOM 283 CB LYS A 32 5.354 3.614 -5.312 1.00 0.00 C ATOM 284 CG LYS A 32 6.180 3.784 -6.590 1.00 0.00 C ATOM 285 CD LYS A 32 5.634 4.927 -7.448 1.00 0.00 C ATOM 286 CE LYS A 32 4.488 4.443 -8.339 1.00 0.00 C ATOM 287 NZ LYS A 32 3.327 5.356 -8.231 1.00 0.00 N ATOM 0 H LYS A 32 4.138 1.405 -3.334 1.00 0.00 H new ATOM 0 HA LYS A 32 5.698 1.568 -5.669 1.00 0.00 H new ATOM 0 HB2 LYS A 32 4.317 3.890 -5.505 1.00 0.00 H new ATOM 0 HB3 LYS A 32 5.725 4.290 -4.542 1.00 0.00 H new ATOM 0 HG2 LYS A 32 7.220 3.984 -6.331 1.00 0.00 H new ATOM 0 HG3 LYS A 32 6.166 2.856 -7.162 1.00 0.00 H new ATOM 0 HD2 LYS A 32 5.284 5.734 -6.805 1.00 0.00 H new ATOM 0 HD3 LYS A 32 6.433 5.336 -8.067 1.00 0.00 H new ATOM 0 HE2 LYS A 32 4.822 4.391 -9.375 1.00 0.00 H new ATOM 0 HE3 LYS A 32 4.194 3.435 -8.048 1.00 0.00 H new ATOM 0 HZ1 LYS A 32 2.558 5.013 -8.842 1.00 0.00 H new ATOM 0 HZ2 LYS A 32 2.999 5.385 -7.245 1.00 0.00 H new ATOM 0 HZ3 LYS A 32 3.608 6.311 -8.531 1.00 0.00 H new ATOM 301 N SER A 33 7.621 1.424 -4.173 1.00 0.00 N ATOM 302 CA SER A 33 8.723 1.154 -3.266 1.00 0.00 C ATOM 303 C SER A 33 8.465 -0.146 -2.501 1.00 0.00 C ATOM 304 O SER A 33 9.194 -0.476 -1.568 1.00 0.00 O ATOM 305 CB SER A 33 8.928 2.314 -2.288 1.00 0.00 C ATOM 306 OG SER A 33 10.288 2.737 -2.239 1.00 0.00 O ATOM 0 H SER A 33 7.802 1.182 -5.147 1.00 0.00 H new ATOM 0 HA SER A 33 9.633 1.046 -3.856 1.00 0.00 H new ATOM 0 HB2 SER A 33 8.298 3.153 -2.583 1.00 0.00 H new ATOM 0 HB3 SER A 33 8.607 2.009 -1.292 1.00 0.00 H new ATOM 0 HG SER A 33 10.377 3.479 -1.605 1.00 0.00 H new ATOM 312 N CYS A 34 7.424 -0.848 -2.926 1.00 0.00 N ATOM 313 CA CYS A 34 7.060 -2.103 -2.294 1.00 0.00 C ATOM 314 C CYS A 34 7.464 -3.246 -3.228 1.00 0.00 C ATOM 315 O CYS A 34 8.177 -4.164 -2.821 1.00 0.00 O ATOM 316 CB CYS A 34 5.572 -2.151 -1.943 1.00 0.00 C ATOM 317 SG CYS A 34 4.760 -0.516 -1.817 1.00 0.00 S ATOM 0 H CYS A 34 6.822 -0.570 -3.701 1.00 0.00 H new ATOM 0 HA CYS A 34 7.591 -2.203 -1.347 1.00 0.00 H new ATOM 0 HB2 CYS A 34 5.054 -2.741 -2.699 1.00 0.00 H new ATOM 0 HB3 CYS A 34 5.454 -2.674 -0.994 1.00 0.00 H new ATOM 322 N LYS A 35 6.991 -3.155 -4.462 1.00 0.00 N ATOM 323 CA LYS A 35 7.294 -4.169 -5.457 1.00 0.00 C ATOM 324 C LYS A 35 7.622 -3.492 -6.787 1.00 0.00 C ATOM 325 O LYS A 35 7.270 -3.999 -7.851 1.00 0.00 O ATOM 326 CB LYS A 35 6.153 -5.185 -5.550 1.00 0.00 C ATOM 327 CG LYS A 35 6.020 -5.981 -4.249 1.00 0.00 C ATOM 328 CD LYS A 35 4.552 -6.269 -3.929 1.00 0.00 C ATOM 329 CE LYS A 35 4.269 -7.773 -3.958 1.00 0.00 C ATOM 330 NZ LYS A 35 2.826 -8.025 -4.174 1.00 0.00 N ATOM 0 H LYS A 35 6.400 -2.394 -4.796 1.00 0.00 H new ATOM 0 HA LYS A 35 8.176 -4.738 -5.163 1.00 0.00 H new ATOM 0 HB2 LYS A 35 5.217 -4.668 -5.761 1.00 0.00 H new ATOM 0 HB3 LYS A 35 6.335 -5.867 -6.381 1.00 0.00 H new ATOM 0 HG2 LYS A 35 6.568 -6.919 -4.335 1.00 0.00 H new ATOM 0 HG3 LYS A 35 6.472 -5.422 -3.429 1.00 0.00 H new ATOM 0 HD2 LYS A 35 4.305 -5.868 -2.946 1.00 0.00 H new ATOM 0 HD3 LYS A 35 3.912 -5.761 -4.651 1.00 0.00 H new ATOM 0 HE2 LYS A 35 4.849 -8.243 -4.752 1.00 0.00 H new ATOM 0 HE3 LYS A 35 4.587 -8.227 -3.019 1.00 0.00 H new ATOM 0 HZ1 LYS A 35 2.700 -8.949 -4.635 1.00 0.00 H new ATOM 0 HZ2 LYS A 35 2.333 -8.025 -3.258 1.00 0.00 H new ATOM 0 HZ3 LYS A 35 2.430 -7.279 -4.781 1.00 0.00 H new TER 344 LYS A 35 HETATM 345 CD CD A 101 0.937 2.140 0.464 1.00 0.00 CD HETATM 346 CD CD A 102 3.449 -0.828 0.312 1.00 0.00 CD HETATM 347 CD CD A 103 -0.569 -1.528 1.357 1.00 0.00 CD