USER MOD reduce.3.24.130724 H: found=0, std=0, add=158, rem=0, adj=9 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 -12:sc= -0.444 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 : amide:sc= -1.05 K(o=-1,f=-0.33!) USER MOD Single : A 23 SER OG : rot 180:sc= 0 USER MOD Single : A 25 THR OG1 : rot 180:sc= -0.0465 USER MOD Single : A 27 THR OG1 : rot 180:sc= 0 USER MOD Single : A 28 ASN : amide:sc= -0.0513 K(o=-0.051,f=-0.75) USER MOD Single : A 30 SER OG : rot -55:sc= 0.0903 USER MOD Single : A 32 LYS NZ :NH3+ 179:sc= 0 (180deg=-0.000205) USER MOD Single : A 33 SER OG : rot 180:sc= 0 USER MOD Single : A 35 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N ASP A 8 -10.132 -6.565 -2.293 1.00 0.00 N ATOM 2 CA ASP A 8 -9.828 -5.567 -1.281 1.00 0.00 C ATOM 3 C ASP A 8 -8.549 -4.824 -1.672 1.00 0.00 C ATOM 4 O ASP A 8 -7.527 -5.448 -1.956 1.00 0.00 O ATOM 5 CB ASP A 8 -9.599 -6.218 0.084 1.00 0.00 C ATOM 6 CG ASP A 8 -10.371 -5.583 1.241 1.00 0.00 C ATOM 7 OD1 ASP A 8 -10.554 -4.347 1.191 1.00 0.00 O ATOM 8 OD2 ASP A 8 -10.761 -6.347 2.149 1.00 0.00 O ATOM 0 HA ASP A 8 -10.675 -4.884 -1.216 1.00 0.00 H new ATOM 0 HB2 ASP A 8 -9.874 -7.271 0.018 1.00 0.00 H new ATOM 0 HB3 ASP A 8 -8.534 -6.180 0.314 1.00 0.00 H new ATOM 13 N PRO A 9 -8.649 -3.468 -1.676 1.00 0.00 N ATOM 14 CA PRO A 9 -7.512 -2.634 -2.027 1.00 0.00 C ATOM 15 C PRO A 9 -6.491 -2.590 -0.889 1.00 0.00 C ATOM 16 O PRO A 9 -6.779 -3.024 0.225 1.00 0.00 O ATOM 17 CB PRO A 9 -8.109 -1.272 -2.344 1.00 0.00 C ATOM 18 CG PRO A 9 -9.491 -1.264 -1.714 1.00 0.00 C ATOM 19 CD PRO A 9 -9.843 -2.695 -1.346 1.00 0.00 C ATOM 0 HA PRO A 9 -6.954 -3.019 -2.881 1.00 0.00 H new ATOM 0 HB2 PRO A 9 -7.491 -0.471 -1.939 1.00 0.00 H new ATOM 0 HB3 PRO A 9 -8.170 -1.114 -3.421 1.00 0.00 H new ATOM 0 HG2 PRO A 9 -9.503 -0.628 -0.829 1.00 0.00 H new ATOM 0 HG3 PRO A 9 -10.225 -0.857 -2.409 1.00 0.00 H new ATOM 0 HD2 PRO A 9 -10.091 -2.782 -0.288 1.00 0.00 H new ATOM 0 HD3 PRO A 9 -10.709 -3.046 -1.907 1.00 0.00 H new ATOM 27 N CYS A 10 -5.319 -2.061 -1.208 1.00 0.00 N ATOM 28 CA CYS A 10 -4.254 -1.956 -0.227 1.00 0.00 C ATOM 29 C CYS A 10 -4.576 -0.788 0.708 1.00 0.00 C ATOM 30 O CYS A 10 -5.164 0.206 0.284 1.00 0.00 O ATOM 31 CB CYS A 10 -2.886 -1.793 -0.891 1.00 0.00 C ATOM 32 SG CYS A 10 -1.471 -2.380 0.111 1.00 0.00 S ATOM 0 H CYS A 10 -5.084 -1.700 -2.133 1.00 0.00 H new ATOM 0 HA CYS A 10 -4.197 -2.879 0.350 1.00 0.00 H new ATOM 0 HB2 CYS A 10 -2.891 -2.333 -1.838 1.00 0.00 H new ATOM 0 HB3 CYS A 10 -2.735 -0.739 -1.125 1.00 0.00 H new ATOM 37 N GLU A 11 -4.177 -0.945 1.961 1.00 0.00 N ATOM 38 CA GLU A 11 -4.415 0.084 2.957 1.00 0.00 C ATOM 39 C GLU A 11 -4.003 1.454 2.415 1.00 0.00 C ATOM 40 O GLU A 11 -4.517 2.494 2.820 1.00 0.00 O ATOM 41 CB GLU A 11 -3.680 -0.234 4.262 1.00 0.00 C ATOM 42 CG GLU A 11 -4.459 -1.252 5.097 1.00 0.00 C ATOM 43 CD GLU A 11 -3.735 -1.550 6.412 1.00 0.00 C ATOM 44 OE1 GLU A 11 -3.907 -0.742 7.350 1.00 0.00 O ATOM 45 OE2 GLU A 11 -3.029 -2.580 6.450 1.00 0.00 O ATOM 0 H GLU A 11 -3.690 -1.771 2.309 1.00 0.00 H new ATOM 0 HA GLU A 11 -5.482 0.109 3.177 1.00 0.00 H new ATOM 0 HB2 GLU A 11 -2.688 -0.625 4.038 1.00 0.00 H new ATOM 0 HB3 GLU A 11 -3.540 0.682 4.837 1.00 0.00 H new ATOM 0 HG2 GLU A 11 -5.458 -0.868 5.306 1.00 0.00 H new ATOM 0 HG3 GLU A 11 -4.584 -2.174 4.529 1.00 0.00 H new ATOM 52 N CYS A 12 -3.051 1.427 1.480 1.00 0.00 N ATOM 53 CA CYS A 12 -2.549 2.637 0.861 1.00 0.00 C ATOM 54 C CYS A 12 -3.682 3.349 0.137 1.00 0.00 C ATOM 55 O CYS A 12 -3.988 4.486 0.489 1.00 0.00 O ATOM 56 CB CYS A 12 -1.424 2.284 -0.108 1.00 0.00 C ATOM 57 SG CYS A 12 -0.073 1.519 0.825 1.00 0.00 S ATOM 0 H CYS A 12 -2.615 0.570 1.139 1.00 0.00 H new ATOM 0 HA CYS A 12 -2.153 3.306 1.625 1.00 0.00 H new ATOM 0 HB2 CYS A 12 -1.787 1.601 -0.876 1.00 0.00 H new ATOM 0 HB3 CYS A 12 -1.071 3.180 -0.619 1.00 0.00 H new ATOM 62 N SER A 13 -4.274 2.681 -0.844 1.00 0.00 N ATOM 63 CA SER A 13 -5.366 3.272 -1.597 1.00 0.00 C ATOM 64 C SER A 13 -6.631 3.319 -0.737 1.00 0.00 C ATOM 65 O SER A 13 -7.445 4.231 -0.873 1.00 0.00 O ATOM 66 CB SER A 13 -5.631 2.493 -2.887 1.00 0.00 C ATOM 67 OG SER A 13 -5.951 1.129 -2.630 1.00 0.00 O ATOM 0 H SER A 13 -4.017 1.737 -1.134 1.00 0.00 H new ATOM 0 HA SER A 13 -5.082 4.288 -1.870 1.00 0.00 H new ATOM 0 HB2 SER A 13 -6.451 2.961 -3.432 1.00 0.00 H new ATOM 0 HB3 SER A 13 -4.752 2.544 -3.529 1.00 0.00 H new ATOM 0 HG SER A 13 -5.744 0.915 -1.696 1.00 0.00 H new ATOM 73 N LYS A 14 -6.757 2.323 0.129 1.00 0.00 N ATOM 74 CA LYS A 14 -7.908 2.240 1.010 1.00 0.00 C ATOM 75 C LYS A 14 -7.902 3.435 1.965 1.00 0.00 C ATOM 76 O LYS A 14 -8.699 4.359 1.812 1.00 0.00 O ATOM 77 CB LYS A 14 -7.941 0.885 1.721 1.00 0.00 C ATOM 78 CG LYS A 14 -9.331 0.597 2.289 1.00 0.00 C ATOM 79 CD LYS A 14 -9.490 1.204 3.685 1.00 0.00 C ATOM 80 CE LYS A 14 -10.302 2.499 3.631 1.00 0.00 C ATOM 81 NZ LYS A 14 -11.317 2.520 4.707 1.00 0.00 N ATOM 0 H LYS A 14 -6.081 1.567 0.238 1.00 0.00 H new ATOM 0 HA LYS A 14 -8.832 2.296 0.435 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -7.659 0.097 1.022 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -7.206 0.875 2.526 1.00 0.00 H new ATOM 0 HG2 LYS A 14 -10.091 1.004 1.623 1.00 0.00 H new ATOM 0 HG3 LYS A 14 -9.492 -0.480 2.336 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -9.984 0.488 4.342 1.00 0.00 H new ATOM 0 HD3 LYS A 14 -8.507 1.404 4.112 1.00 0.00 H new ATOM 0 HE2 LYS A 14 -9.637 3.357 3.734 1.00 0.00 H new ATOM 0 HE3 LYS A 14 -10.790 2.589 2.661 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 -11.859 3.406 4.656 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 -11.962 1.712 4.592 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 -10.844 2.456 5.631 1.00 0.00 H new ATOM 95 N SER A 15 -6.995 3.378 2.928 1.00 0.00 N ATOM 96 CA SER A 15 -6.875 4.445 3.908 1.00 0.00 C ATOM 97 C SER A 15 -6.963 5.805 3.214 1.00 0.00 C ATOM 98 O SER A 15 -7.756 6.658 3.611 1.00 0.00 O ATOM 99 CB SER A 15 -5.563 4.332 4.688 1.00 0.00 C ATOM 100 OG SER A 15 -5.594 5.086 5.896 1.00 0.00 O ATOM 0 H SER A 15 -6.336 2.610 3.051 1.00 0.00 H new ATOM 0 HA SER A 15 -7.698 4.352 4.617 1.00 0.00 H new ATOM 0 HB2 SER A 15 -5.368 3.285 4.919 1.00 0.00 H new ATOM 0 HB3 SER A 15 -4.739 4.680 4.064 1.00 0.00 H new ATOM 0 HG SER A 15 -4.740 4.987 6.366 1.00 0.00 H new ATOM 106 N GLY A 16 -6.139 5.966 2.189 1.00 0.00 N ATOM 107 CA GLY A 16 -6.114 7.208 1.436 1.00 0.00 C ATOM 108 C GLY A 16 -4.725 7.848 1.479 1.00 0.00 C ATOM 109 O GLY A 16 -4.332 8.551 0.549 1.00 0.00 O ATOM 0 H GLY A 16 -5.483 5.256 1.862 1.00 0.00 H new ATOM 0 HA2 GLY A 16 -6.398 7.016 0.401 1.00 0.00 H new ATOM 0 HA3 GLY A 16 -6.850 7.900 1.845 1.00 0.00 H new ATOM 113 N THR A 17 -4.018 7.580 2.567 1.00 0.00 N ATOM 114 CA THR A 17 -2.681 8.120 2.743 1.00 0.00 C ATOM 115 C THR A 17 -1.666 6.989 2.915 1.00 0.00 C ATOM 116 O THR A 17 -1.568 6.395 3.987 1.00 0.00 O ATOM 117 CB THR A 17 -2.715 9.091 3.926 1.00 0.00 C ATOM 118 OG1 THR A 17 -3.261 10.287 3.378 1.00 0.00 O ATOM 119 CG2 THR A 17 -1.315 9.497 4.390 1.00 0.00 C ATOM 0 H THR A 17 -4.346 6.996 3.336 1.00 0.00 H new ATOM 0 HA THR A 17 -2.359 8.671 1.860 1.00 0.00 H new ATOM 0 HB THR A 17 -3.253 8.634 4.756 1.00 0.00 H new ATOM 0 HG1 THR A 17 -3.320 10.970 4.078 1.00 0.00 H new ATOM 0 HG21 THR A 17 -1.396 10.186 5.231 1.00 0.00 H new ATOM 0 HG22 THR A 17 -0.763 8.610 4.700 1.00 0.00 H new ATOM 0 HG23 THR A 17 -0.787 9.985 3.570 1.00 0.00 H new ATOM 127 N CYS A 18 -0.937 6.723 1.841 1.00 0.00 N ATOM 128 CA CYS A 18 0.067 5.673 1.859 1.00 0.00 C ATOM 129 C CYS A 18 1.021 5.940 3.024 1.00 0.00 C ATOM 130 O CYS A 18 1.204 7.086 3.431 1.00 0.00 O ATOM 131 CB CYS A 18 0.809 5.576 0.524 1.00 0.00 C ATOM 132 SG CYS A 18 2.484 4.849 0.629 1.00 0.00 S ATOM 0 H CYS A 18 -1.022 7.217 0.952 1.00 0.00 H new ATOM 0 HA CYS A 18 -0.417 4.707 2.001 1.00 0.00 H new ATOM 0 HB2 CYS A 18 0.212 4.979 -0.165 1.00 0.00 H new ATOM 0 HB3 CYS A 18 0.888 6.575 0.095 1.00 0.00 H new ATOM 137 N ASN A 19 1.604 4.863 3.529 1.00 0.00 N ATOM 138 CA ASN A 19 2.534 4.966 4.641 1.00 0.00 C ATOM 139 C ASN A 19 3.613 3.891 4.498 1.00 0.00 C ATOM 140 O ASN A 19 3.855 3.091 5.397 1.00 0.00 O ATOM 141 CB ASN A 19 1.822 4.747 5.977 1.00 0.00 C ATOM 142 CG ASN A 19 2.716 5.161 7.149 1.00 0.00 C ATOM 143 OD1 ASN A 19 3.847 4.725 7.283 1.00 0.00 O ATOM 144 ND2 ASN A 19 2.146 6.023 7.985 1.00 0.00 N ATOM 0 H ASN A 19 1.450 3.914 3.188 1.00 0.00 H new ATOM 0 HA ASN A 19 2.970 5.965 4.625 1.00 0.00 H new ATOM 0 HB2 ASN A 19 0.897 5.323 5.999 1.00 0.00 H new ATOM 0 HB3 ASN A 19 1.546 3.697 6.078 1.00 0.00 H new ATOM 0 HD21 ASN A 19 2.660 6.360 8.799 1.00 0.00 H new ATOM 0 HD22 ASN A 19 1.194 6.347 7.813 1.00 0.00 H new ATOM 151 N CYS A 20 4.261 3.893 3.331 1.00 0.00 N ATOM 152 CA CYS A 20 5.314 2.942 3.035 1.00 0.00 C ATOM 153 C CYS A 20 6.667 3.627 3.153 1.00 0.00 C ATOM 154 O CYS A 20 7.548 3.344 2.342 1.00 0.00 O ATOM 155 CB CYS A 20 5.111 2.380 1.632 1.00 0.00 C ATOM 156 SG CYS A 20 3.719 1.224 1.666 1.00 0.00 S ATOM 0 H CYS A 20 4.067 4.551 2.576 1.00 0.00 H new ATOM 0 HA CYS A 20 5.281 2.118 3.748 1.00 0.00 H new ATOM 0 HB2 CYS A 20 4.915 3.187 0.926 1.00 0.00 H new ATOM 0 HB3 CYS A 20 6.015 1.873 1.293 1.00 0.00 H new ATOM 161 N GLY A 21 6.810 4.499 4.141 1.00 0.00 N ATOM 162 CA GLY A 21 8.063 5.207 4.340 1.00 0.00 C ATOM 163 C GLY A 21 8.984 4.435 5.285 1.00 0.00 C ATOM 164 O GLY A 21 8.874 4.557 6.505 1.00 0.00 O ATOM 0 H GLY A 21 6.078 4.731 4.812 1.00 0.00 H new ATOM 0 HA2 GLY A 21 8.559 5.352 3.380 1.00 0.00 H new ATOM 0 HA3 GLY A 21 7.864 6.198 4.749 1.00 0.00 H new ATOM 168 N GLY A 22 9.875 3.656 4.687 1.00 0.00 N ATOM 169 CA GLY A 22 10.816 2.865 5.461 1.00 0.00 C ATOM 170 C GLY A 22 10.751 1.389 5.059 1.00 0.00 C ATOM 171 O GLY A 22 11.584 0.915 4.287 1.00 0.00 O ATOM 0 H GLY A 22 9.964 3.556 3.676 1.00 0.00 H new ATOM 0 HA2 GLY A 22 11.827 3.243 5.308 1.00 0.00 H new ATOM 0 HA3 GLY A 22 10.595 2.967 6.523 1.00 0.00 H new ATOM 175 N SER A 23 9.754 0.705 5.602 1.00 0.00 N ATOM 176 CA SER A 23 9.570 -0.707 5.310 1.00 0.00 C ATOM 177 C SER A 23 8.107 -0.981 4.954 1.00 0.00 C ATOM 178 O SER A 23 7.204 -0.338 5.488 1.00 0.00 O ATOM 179 CB SER A 23 10.001 -1.575 6.493 1.00 0.00 C ATOM 180 OG SER A 23 10.471 -0.792 7.587 1.00 0.00 O ATOM 0 H SER A 23 9.066 1.102 6.242 1.00 0.00 H new ATOM 0 HA SER A 23 10.199 -0.965 4.458 1.00 0.00 H new ATOM 0 HB2 SER A 23 9.160 -2.186 6.820 1.00 0.00 H new ATOM 0 HB3 SER A 23 10.787 -2.259 6.173 1.00 0.00 H new ATOM 0 HG SER A 23 10.735 -1.383 8.323 1.00 0.00 H new ATOM 186 N CYS A 24 7.919 -1.936 4.056 1.00 0.00 N ATOM 187 CA CYS A 24 6.581 -2.303 3.624 1.00 0.00 C ATOM 188 C CYS A 24 6.071 -3.420 4.537 1.00 0.00 C ATOM 189 O CYS A 24 6.824 -4.322 4.901 1.00 0.00 O ATOM 190 CB CYS A 24 6.555 -2.713 2.149 1.00 0.00 C ATOM 191 SG CYS A 24 4.891 -2.749 1.392 1.00 0.00 S ATOM 0 H CYS A 24 8.670 -2.467 3.616 1.00 0.00 H new ATOM 0 HA CYS A 24 5.920 -1.440 3.704 1.00 0.00 H new ATOM 0 HB2 CYS A 24 7.181 -2.023 1.584 1.00 0.00 H new ATOM 0 HB3 CYS A 24 7.004 -3.702 2.053 1.00 0.00 H new ATOM 196 N THR A 25 4.795 -3.324 4.879 1.00 0.00 N ATOM 197 CA THR A 25 4.175 -4.315 5.742 1.00 0.00 C ATOM 198 C THR A 25 2.831 -4.763 5.162 1.00 0.00 C ATOM 199 O THR A 25 2.507 -5.949 5.179 1.00 0.00 O ATOM 200 CB THR A 25 4.061 -3.716 7.144 1.00 0.00 C ATOM 201 OG1 THR A 25 3.273 -2.543 6.958 1.00 0.00 O ATOM 202 CG2 THR A 25 5.399 -3.187 7.666 1.00 0.00 C ATOM 0 H THR A 25 4.173 -2.575 4.574 1.00 0.00 H new ATOM 0 HA THR A 25 4.783 -5.218 5.806 1.00 0.00 H new ATOM 0 HB THR A 25 3.676 -4.471 7.830 1.00 0.00 H new ATOM 0 HG1 THR A 25 3.148 -2.093 7.819 1.00 0.00 H new ATOM 0 HG21 THR A 25 5.262 -2.773 8.665 1.00 0.00 H new ATOM 0 HG22 THR A 25 6.121 -4.002 7.707 1.00 0.00 H new ATOM 0 HG23 THR A 25 5.768 -2.409 6.998 1.00 0.00 H new ATOM 210 N CYS A 26 2.086 -3.789 4.660 1.00 0.00 N ATOM 211 CA CYS A 26 0.785 -4.067 4.075 1.00 0.00 C ATOM 212 C CYS A 26 0.959 -5.150 3.008 1.00 0.00 C ATOM 213 O CYS A 26 2.083 -5.467 2.619 1.00 0.00 O ATOM 214 CB CYS A 26 0.140 -2.803 3.505 1.00 0.00 C ATOM 215 SG CYS A 26 1.309 -1.621 2.740 1.00 0.00 S ATOM 0 H CYS A 26 2.359 -2.806 4.646 1.00 0.00 H new ATOM 0 HA CYS A 26 0.105 -4.426 4.848 1.00 0.00 H new ATOM 0 HB2 CYS A 26 -0.600 -3.094 2.759 1.00 0.00 H new ATOM 0 HB3 CYS A 26 -0.397 -2.294 4.305 1.00 0.00 H new ATOM 220 N THR A 27 -0.168 -5.688 2.568 1.00 0.00 N ATOM 221 CA THR A 27 -0.153 -6.730 1.553 1.00 0.00 C ATOM 222 C THR A 27 -0.715 -6.197 0.234 1.00 0.00 C ATOM 223 O THR A 27 -1.389 -5.167 0.212 1.00 0.00 O ATOM 224 CB THR A 27 -0.925 -7.933 2.101 1.00 0.00 C ATOM 225 OG1 THR A 27 -0.092 -8.434 3.143 1.00 0.00 O ATOM 226 CG2 THR A 27 -1.000 -9.085 1.097 1.00 0.00 C ATOM 0 H THR A 27 -1.097 -5.423 2.894 1.00 0.00 H new ATOM 0 HA THR A 27 0.864 -7.052 1.330 1.00 0.00 H new ATOM 0 HB THR A 27 -1.934 -7.624 2.375 1.00 0.00 H new ATOM 0 HG1 THR A 27 -0.517 -9.215 3.555 1.00 0.00 H new ATOM 0 HG21 THR A 27 -1.558 -9.913 1.534 1.00 0.00 H new ATOM 0 HG22 THR A 27 -1.504 -8.746 0.192 1.00 0.00 H new ATOM 0 HG23 THR A 27 0.008 -9.417 0.849 1.00 0.00 H new ATOM 234 N ASN A 28 -0.416 -6.920 -0.834 1.00 0.00 N ATOM 235 CA ASN A 28 -0.884 -6.533 -2.156 1.00 0.00 C ATOM 236 C ASN A 28 -0.672 -5.030 -2.345 1.00 0.00 C ATOM 237 O ASN A 28 -1.608 -4.261 -2.549 1.00 0.00 O ATOM 238 CB ASN A 28 -2.377 -6.825 -2.318 1.00 0.00 C ATOM 239 CG ASN A 28 -2.643 -8.331 -2.329 1.00 0.00 C ATOM 240 OD1 ASN A 28 -1.871 -9.121 -2.850 1.00 0.00 O ATOM 241 ND2 ASN A 28 -3.774 -8.685 -1.729 1.00 0.00 N ATOM 0 H ASN A 28 0.144 -7.772 -0.812 1.00 0.00 H new ATOM 0 HA ASN A 28 -0.323 -7.105 -2.895 1.00 0.00 H new ATOM 0 HB2 ASN A 28 -2.933 -6.360 -1.504 1.00 0.00 H new ATOM 0 HB3 ASN A 28 -2.739 -6.381 -3.245 1.00 0.00 H new ATOM 0 HD21 ASN A 28 -4.041 -9.668 -1.684 1.00 0.00 H new ATOM 0 HD22 ASN A 28 -4.375 -7.974 -1.313 1.00 0.00 H new ATOM 248 N CYS A 29 0.600 -4.626 -2.273 1.00 0.00 N ATOM 249 CA CYS A 29 0.973 -3.235 -2.435 1.00 0.00 C ATOM 250 C CYS A 29 1.355 -2.974 -3.883 1.00 0.00 C ATOM 251 O CYS A 29 1.375 -3.919 -4.671 1.00 0.00 O ATOM 252 CB CYS A 29 2.134 -2.909 -1.500 1.00 0.00 C ATOM 253 SG CYS A 29 2.046 -1.158 -1.052 1.00 0.00 S ATOM 0 H CYS A 29 1.386 -5.254 -2.102 1.00 0.00 H new ATOM 0 HA CYS A 29 0.130 -2.593 -2.180 1.00 0.00 H new ATOM 0 HB2 CYS A 29 2.085 -3.530 -0.606 1.00 0.00 H new ATOM 0 HB3 CYS A 29 3.084 -3.127 -1.988 1.00 0.00 H new ATOM 258 N SER A 30 1.644 -1.723 -4.207 1.00 0.00 N ATOM 259 CA SER A 30 2.020 -1.368 -5.565 1.00 0.00 C ATOM 260 C SER A 30 2.525 0.076 -5.608 1.00 0.00 C ATOM 261 O SER A 30 2.141 0.845 -6.489 1.00 0.00 O ATOM 262 CB SER A 30 0.844 -1.549 -6.527 1.00 0.00 C ATOM 263 OG SER A 30 1.259 -1.521 -7.890 1.00 0.00 O ATOM 0 H SER A 30 1.625 -0.941 -3.552 1.00 0.00 H new ATOM 0 HA SER A 30 2.821 -2.035 -5.884 1.00 0.00 H new ATOM 0 HB2 SER A 30 0.348 -2.497 -6.319 1.00 0.00 H new ATOM 0 HB3 SER A 30 0.111 -0.761 -6.355 1.00 0.00 H new ATOM 0 HG SER A 30 1.759 -0.696 -8.063 1.00 0.00 H new ATOM 269 N CYS A 31 3.380 0.399 -4.650 1.00 0.00 N ATOM 270 CA CYS A 31 3.941 1.737 -4.567 1.00 0.00 C ATOM 271 C CYS A 31 5.401 1.672 -5.017 1.00 0.00 C ATOM 272 O CYS A 31 6.065 0.651 -4.842 1.00 0.00 O ATOM 273 CB CYS A 31 3.802 2.323 -3.161 1.00 0.00 C ATOM 274 SG CYS A 31 2.303 1.795 -2.253 1.00 0.00 S ATOM 0 H CYS A 31 3.698 -0.243 -3.924 1.00 0.00 H new ATOM 0 HA CYS A 31 3.388 2.408 -5.224 1.00 0.00 H new ATOM 0 HB2 CYS A 31 4.680 2.044 -2.578 1.00 0.00 H new ATOM 0 HB3 CYS A 31 3.801 3.411 -3.235 1.00 0.00 H new ATOM 279 N LYS A 32 5.862 2.776 -5.586 1.00 0.00 N ATOM 280 CA LYS A 32 7.232 2.859 -6.062 1.00 0.00 C ATOM 281 C LYS A 32 8.147 3.253 -4.902 1.00 0.00 C ATOM 282 O LYS A 32 9.368 3.278 -5.051 1.00 0.00 O ATOM 283 CB LYS A 32 7.325 3.799 -7.267 1.00 0.00 C ATOM 284 CG LYS A 32 7.238 5.262 -6.828 1.00 0.00 C ATOM 285 CD LYS A 32 6.179 6.014 -7.638 1.00 0.00 C ATOM 286 CE LYS A 32 5.838 7.354 -6.984 1.00 0.00 C ATOM 287 NZ LYS A 32 6.974 8.294 -7.104 1.00 0.00 N ATOM 0 H LYS A 32 5.310 3.622 -5.728 1.00 0.00 H new ATOM 0 HA LYS A 32 7.571 1.887 -6.419 1.00 0.00 H new ATOM 0 HB2 LYS A 32 8.264 3.629 -7.794 1.00 0.00 H new ATOM 0 HB3 LYS A 32 6.521 3.578 -7.969 1.00 0.00 H new ATOM 0 HG2 LYS A 32 6.994 5.313 -5.767 1.00 0.00 H new ATOM 0 HG3 LYS A 32 8.208 5.742 -6.956 1.00 0.00 H new ATOM 0 HD2 LYS A 32 6.543 6.182 -8.652 1.00 0.00 H new ATOM 0 HD3 LYS A 32 5.278 5.405 -7.720 1.00 0.00 H new ATOM 0 HE2 LYS A 32 4.954 7.781 -7.457 1.00 0.00 H new ATOM 0 HE3 LYS A 32 5.595 7.201 -5.933 1.00 0.00 H new ATOM 0 HZ1 LYS A 32 6.719 9.204 -6.670 1.00 0.00 H new ATOM 0 HZ2 LYS A 32 7.804 7.899 -6.618 1.00 0.00 H new ATOM 0 HZ3 LYS A 32 7.198 8.441 -8.109 1.00 0.00 H new ATOM 301 N SER A 33 7.523 3.550 -3.772 1.00 0.00 N ATOM 302 CA SER A 33 8.267 3.942 -2.586 1.00 0.00 C ATOM 303 C SER A 33 8.613 2.706 -1.754 1.00 0.00 C ATOM 304 O SER A 33 9.143 2.826 -0.650 1.00 0.00 O ATOM 305 CB SER A 33 7.474 4.944 -1.744 1.00 0.00 C ATOM 306 OG SER A 33 8.155 6.188 -1.613 1.00 0.00 O ATOM 0 H SER A 33 6.510 3.527 -3.652 1.00 0.00 H new ATOM 0 HA SER A 33 9.189 4.427 -2.905 1.00 0.00 H new ATOM 0 HB2 SER A 33 6.499 5.111 -2.202 1.00 0.00 H new ATOM 0 HB3 SER A 33 7.294 4.524 -0.755 1.00 0.00 H new ATOM 0 HG SER A 33 7.616 6.801 -1.070 1.00 0.00 H new ATOM 312 N CYS A 34 8.298 1.548 -2.314 1.00 0.00 N ATOM 313 CA CYS A 34 8.569 0.290 -1.637 1.00 0.00 C ATOM 314 C CYS A 34 8.964 -0.747 -2.690 1.00 0.00 C ATOM 315 O CYS A 34 9.962 -1.448 -2.532 1.00 0.00 O ATOM 316 CB CYS A 34 7.373 -0.170 -0.801 1.00 0.00 C ATOM 317 SG CYS A 34 5.780 -0.220 -1.701 1.00 0.00 S ATOM 0 H CYS A 34 7.858 1.453 -3.229 1.00 0.00 H new ATOM 0 HA CYS A 34 9.391 0.421 -0.933 1.00 0.00 H new ATOM 0 HB2 CYS A 34 7.583 -1.165 -0.408 1.00 0.00 H new ATOM 0 HB3 CYS A 34 7.269 0.496 0.056 1.00 0.00 H new ATOM 322 N LYS A 35 8.158 -0.812 -3.740 1.00 0.00 N ATOM 323 CA LYS A 35 8.412 -1.752 -4.819 1.00 0.00 C ATOM 324 C LYS A 35 9.454 -1.162 -5.771 1.00 0.00 C ATOM 325 O LYS A 35 9.233 -1.104 -6.980 1.00 0.00 O ATOM 326 CB LYS A 35 7.101 -2.144 -5.507 1.00 0.00 C ATOM 327 CG LYS A 35 7.294 -3.377 -6.392 1.00 0.00 C ATOM 328 CD LYS A 35 6.635 -3.180 -7.757 1.00 0.00 C ATOM 329 CE LYS A 35 6.130 -4.510 -8.321 1.00 0.00 C ATOM 330 NZ LYS A 35 5.101 -4.277 -9.358 1.00 0.00 N ATOM 0 H LYS A 35 7.330 -0.230 -3.866 1.00 0.00 H new ATOM 0 HA LYS A 35 8.829 -2.679 -4.426 1.00 0.00 H new ATOM 0 HB2 LYS A 35 6.338 -2.347 -4.755 1.00 0.00 H new ATOM 0 HB3 LYS A 35 6.740 -1.311 -6.111 1.00 0.00 H new ATOM 0 HG2 LYS A 35 8.358 -3.572 -6.523 1.00 0.00 H new ATOM 0 HG3 LYS A 35 6.868 -4.252 -5.901 1.00 0.00 H new ATOM 0 HD2 LYS A 35 5.804 -2.481 -7.666 1.00 0.00 H new ATOM 0 HD3 LYS A 35 7.350 -2.736 -8.449 1.00 0.00 H new ATOM 0 HE2 LYS A 35 6.962 -5.071 -8.746 1.00 0.00 H new ATOM 0 HE3 LYS A 35 5.714 -5.118 -7.518 1.00 0.00 H new ATOM 0 HZ1 LYS A 35 4.770 -5.190 -9.730 1.00 0.00 H new ATOM 0 HZ2 LYS A 35 4.300 -3.761 -8.942 1.00 0.00 H new ATOM 0 HZ3 LYS A 35 5.509 -3.716 -10.132 1.00 0.00 H new TER 344 LYS A 35 HETATM 345 CD CD A 101 2.204 2.420 -0.045 1.00 0.00 CD HETATM 346 CD CD A 102 4.287 -0.867 0.229 1.00 0.00 CD HETATM 347 CD CD A 103 0.102 -0.787 0.633 1.00 0.00 CD