USER MOD reduce.3.24.130724 H: found=0, std=0, add=158, rem=0, adj=8 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 180:sc= 0 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= -1.53! C(o=-1.5!,f=0.025!) USER MOD Single : A 23 SER OG : rot 180:sc= 0 USER MOD Single : A 25 THR OG1 : rot 180:sc= 0.00558 USER MOD Single : A 27 THR OG1 : rot 180:sc= 0 USER MOD Single : A 28 ASN : amide:sc= -0.0864 K(o=-0.086,f=-1.4!) 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+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N ASP A 8 -9.614 -5.351 -4.811 1.00 0.00 N ATOM 2 CA ASP A 8 -9.452 -4.660 -3.544 1.00 0.00 C ATOM 3 C ASP A 8 -8.084 -3.973 -3.514 1.00 0.00 C ATOM 4 O ASP A 8 -7.061 -4.608 -3.756 1.00 0.00 O ATOM 5 CB ASP A 8 -9.513 -5.639 -2.371 1.00 0.00 C ATOM 6 CG ASP A 8 -10.306 -5.147 -1.158 1.00 0.00 C ATOM 7 OD1 ASP A 8 -11.510 -4.870 -1.342 1.00 0.00 O ATOM 8 OD2 ASP A 8 -9.688 -5.059 -0.075 1.00 0.00 O ATOM 0 HA ASP A 8 -10.259 -3.934 -3.451 1.00 0.00 H new ATOM 0 HB2 ASP A 8 -9.954 -6.573 -2.720 1.00 0.00 H new ATOM 0 HB3 ASP A 8 -8.495 -5.866 -2.053 1.00 0.00 H new ATOM 13 N PRO A 9 -8.114 -2.648 -3.206 1.00 0.00 N ATOM 14 CA PRO A 9 -6.892 -1.867 -3.141 1.00 0.00 C ATOM 15 C PRO A 9 -6.107 -2.182 -1.866 1.00 0.00 C ATOM 16 O PRO A 9 -6.629 -2.823 -0.954 1.00 0.00 O ATOM 17 CB PRO A 9 -7.344 -0.419 -3.218 1.00 0.00 C ATOM 18 CG PRO A 9 -8.820 -0.424 -2.855 1.00 0.00 C ATOM 19 CD PRO A 9 -9.309 -1.862 -2.913 1.00 0.00 C ATOM 0 HA PRO A 9 -6.203 -2.098 -3.953 1.00 0.00 H new ATOM 0 HB2 PRO A 9 -6.774 0.205 -2.529 1.00 0.00 H new ATOM 0 HB3 PRO A 9 -7.189 -0.014 -4.218 1.00 0.00 H new ATOM 0 HG2 PRO A 9 -8.969 -0.010 -1.858 1.00 0.00 H new ATOM 0 HG3 PRO A 9 -9.386 0.200 -3.547 1.00 0.00 H new ATOM 0 HD2 PRO A 9 -9.761 -2.165 -1.968 1.00 0.00 H new ATOM 0 HD3 PRO A 9 -10.067 -1.992 -3.685 1.00 0.00 H new ATOM 27 N CYS A 10 -4.868 -1.715 -1.841 1.00 0.00 N ATOM 28 CA CYS A 10 -4.006 -1.938 -0.691 1.00 0.00 C ATOM 29 C CYS A 10 -4.436 -0.982 0.424 1.00 0.00 C ATOM 30 O CYS A 10 -5.032 0.059 0.157 1.00 0.00 O ATOM 31 CB CYS A 10 -2.529 -1.769 -1.050 1.00 0.00 C ATOM 32 SG CYS A 10 -1.356 -2.434 0.189 1.00 0.00 S ATOM 0 H CYS A 10 -4.439 -1.183 -2.598 1.00 0.00 H new ATOM 0 HA CYS A 10 -4.113 -2.967 -0.347 1.00 0.00 H new ATOM 0 HB2 CYS A 10 -2.343 -2.260 -2.005 1.00 0.00 H new ATOM 0 HB3 CYS A 10 -2.323 -0.708 -1.192 1.00 0.00 H new ATOM 37 N GLU A 11 -4.115 -1.371 1.649 1.00 0.00 N ATOM 38 CA GLU A 11 -4.461 -0.562 2.805 1.00 0.00 C ATOM 39 C GLU A 11 -3.923 0.861 2.637 1.00 0.00 C ATOM 40 O GLU A 11 -4.371 1.806 3.281 1.00 0.00 O ATOM 41 CB GLU A 11 -3.936 -1.198 4.095 1.00 0.00 C ATOM 42 CG GLU A 11 -4.999 -2.093 4.736 1.00 0.00 C ATOM 43 CD GLU A 11 -5.173 -3.390 3.941 1.00 0.00 C ATOM 44 OE1 GLU A 11 -4.396 -4.331 4.211 1.00 0.00 O ATOM 45 OE2 GLU A 11 -6.080 -3.410 3.082 1.00 0.00 O ATOM 0 H GLU A 11 -3.619 -2.236 1.866 1.00 0.00 H new ATOM 0 HA GLU A 11 -5.547 -0.512 2.878 1.00 0.00 H new ATOM 0 HB2 GLU A 11 -3.043 -1.785 3.878 1.00 0.00 H new ATOM 0 HB3 GLU A 11 -3.642 -0.417 4.796 1.00 0.00 H new ATOM 0 HG2 GLU A 11 -4.713 -2.326 5.762 1.00 0.00 H new ATOM 0 HG3 GLU A 11 -5.949 -1.560 4.783 1.00 0.00 H new ATOM 52 N CYS A 12 -2.940 0.990 1.742 1.00 0.00 N ATOM 53 CA CYS A 12 -2.322 2.271 1.461 1.00 0.00 C ATOM 54 C CYS A 12 -3.401 3.310 1.198 1.00 0.00 C ATOM 55 O CYS A 12 -3.354 4.380 1.804 1.00 0.00 O ATOM 56 CB CYS A 12 -1.395 2.134 0.256 1.00 0.00 C ATOM 57 SG CYS A 12 0.177 1.430 0.812 1.00 0.00 S ATOM 0 H CYS A 12 -2.559 0.213 1.201 1.00 0.00 H new ATOM 0 HA CYS A 12 -1.732 2.595 2.319 1.00 0.00 H new ATOM 0 HB2 CYS A 12 -1.850 1.494 -0.500 1.00 0.00 H new ATOM 0 HB3 CYS A 12 -1.231 3.107 -0.207 1.00 0.00 H new ATOM 62 N SER A 13 -4.336 2.989 0.316 1.00 0.00 N ATOM 63 CA SER A 13 -5.409 3.913 -0.008 1.00 0.00 C ATOM 64 C SER A 13 -6.525 3.803 1.034 1.00 0.00 C ATOM 65 O SER A 13 -7.307 4.736 1.212 1.00 0.00 O ATOM 66 CB SER A 13 -5.964 3.646 -1.408 1.00 0.00 C ATOM 67 OG SER A 13 -6.598 4.796 -1.961 1.00 0.00 O ATOM 0 H SER A 13 -4.373 2.101 -0.185 1.00 0.00 H new ATOM 0 HA SER A 13 -5.004 4.925 0.005 1.00 0.00 H new ATOM 0 HB2 SER A 13 -5.154 3.328 -2.064 1.00 0.00 H new ATOM 0 HB3 SER A 13 -6.679 2.824 -1.364 1.00 0.00 H new ATOM 0 HG SER A 13 -6.937 4.584 -2.856 1.00 0.00 H new ATOM 73 N LYS A 14 -6.562 2.655 1.697 1.00 0.00 N ATOM 74 CA LYS A 14 -7.568 2.413 2.716 1.00 0.00 C ATOM 75 C LYS A 14 -7.586 3.584 3.699 1.00 0.00 C ATOM 76 O LYS A 14 -8.609 4.250 3.861 1.00 0.00 O ATOM 77 CB LYS A 14 -7.340 1.054 3.382 1.00 0.00 C ATOM 78 CG LYS A 14 -8.406 0.777 4.443 1.00 0.00 C ATOM 79 CD LYS A 14 -9.762 0.489 3.795 1.00 0.00 C ATOM 80 CE LYS A 14 -10.864 1.342 4.427 1.00 0.00 C ATOM 81 NZ LYS A 14 -11.959 1.576 3.460 1.00 0.00 N ATOM 0 H LYS A 14 -5.912 1.884 1.548 1.00 0.00 H new ATOM 0 HA LYS A 14 -8.560 2.360 2.266 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -7.360 0.268 2.628 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -6.351 1.031 3.840 1.00 0.00 H new ATOM 0 HG2 LYS A 14 -8.103 -0.073 5.055 1.00 0.00 H new ATOM 0 HG3 LYS A 14 -8.492 1.635 5.110 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -9.708 0.692 2.725 1.00 0.00 H new ATOM 0 HD3 LYS A 14 -10.006 -0.568 3.907 1.00 0.00 H new ATOM 0 HE2 LYS A 14 -11.255 0.843 5.314 1.00 0.00 H new ATOM 0 HE3 LYS A 14 -10.451 2.296 4.755 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 -12.698 2.156 3.906 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 -11.585 2.072 2.626 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 -12.365 0.664 3.168 1.00 0.00 H new ATOM 95 N SER A 15 -6.441 3.802 4.331 1.00 0.00 N ATOM 96 CA SER A 15 -6.312 4.881 5.294 1.00 0.00 C ATOM 97 C SER A 15 -6.594 6.225 4.616 1.00 0.00 C ATOM 98 O SER A 15 -7.158 7.129 5.231 1.00 0.00 O ATOM 99 CB SER A 15 -4.921 4.890 5.930 1.00 0.00 C ATOM 100 OG SER A 15 -3.888 4.980 4.952 1.00 0.00 O ATOM 0 H SER A 15 -5.595 3.249 4.194 1.00 0.00 H new ATOM 0 HA SER A 15 -7.043 4.720 6.086 1.00 0.00 H new ATOM 0 HB2 SER A 15 -4.843 5.731 6.619 1.00 0.00 H new ATOM 0 HB3 SER A 15 -4.785 3.983 6.518 1.00 0.00 H new ATOM 0 HG SER A 15 -3.015 4.985 5.398 1.00 0.00 H new ATOM 106 N GLY A 16 -6.189 6.312 3.358 1.00 0.00 N ATOM 107 CA GLY A 16 -6.390 7.529 2.590 1.00 0.00 C ATOM 108 C GLY A 16 -5.057 8.094 2.096 1.00 0.00 C ATOM 109 O GLY A 16 -5.009 8.787 1.082 1.00 0.00 O ATOM 0 H GLY A 16 -5.723 5.560 2.851 1.00 0.00 H new ATOM 0 HA2 GLY A 16 -7.039 7.323 1.739 1.00 0.00 H new ATOM 0 HA3 GLY A 16 -6.898 8.272 3.205 1.00 0.00 H new ATOM 113 N THR A 17 -4.005 7.774 2.836 1.00 0.00 N ATOM 114 CA THR A 17 -2.674 8.241 2.486 1.00 0.00 C ATOM 115 C THR A 17 -1.669 7.089 2.560 1.00 0.00 C ATOM 116 O THR A 17 -1.496 6.478 3.614 1.00 0.00 O ATOM 117 CB THR A 17 -2.326 9.411 3.407 1.00 0.00 C ATOM 118 OG1 THR A 17 -3.153 10.474 2.945 1.00 0.00 O ATOM 119 CG2 THR A 17 -0.901 9.924 3.189 1.00 0.00 C ATOM 0 H THR A 17 -4.047 7.197 3.676 1.00 0.00 H new ATOM 0 HA THR A 17 -2.637 8.598 1.457 1.00 0.00 H new ATOM 0 HB THR A 17 -2.445 9.103 4.446 1.00 0.00 H new ATOM 0 HG1 THR A 17 -2.993 11.273 3.489 1.00 0.00 H new ATOM 0 HG21 THR A 17 -0.705 10.754 3.868 1.00 0.00 H new ATOM 0 HG22 THR A 17 -0.191 9.120 3.385 1.00 0.00 H new ATOM 0 HG23 THR A 17 -0.790 10.263 2.159 1.00 0.00 H new ATOM 127 N CYS A 18 -1.032 6.829 1.429 1.00 0.00 N ATOM 128 CA CYS A 18 -0.050 5.761 1.352 1.00 0.00 C ATOM 129 C CYS A 18 1.110 6.107 2.288 1.00 0.00 C ATOM 130 O CYS A 18 2.061 6.776 1.884 1.00 0.00 O ATOM 131 CB CYS A 18 0.426 5.532 -0.084 1.00 0.00 C ATOM 132 SG CYS A 18 2.167 4.989 -0.240 1.00 0.00 S ATOM 0 H CYS A 18 -1.176 7.339 0.558 1.00 0.00 H new ATOM 0 HA CYS A 18 -0.505 4.822 1.669 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -0.216 4.784 -0.549 1.00 0.00 H new ATOM 0 HB3 CYS A 18 0.297 6.457 -0.646 1.00 0.00 H new ATOM 137 N ASN A 19 0.992 5.638 3.522 1.00 0.00 N ATOM 138 CA ASN A 19 2.018 5.890 4.519 1.00 0.00 C ATOM 139 C ASN A 19 3.014 4.728 4.525 1.00 0.00 C ATOM 140 O ASN A 19 3.713 4.476 5.503 1.00 0.00 O ATOM 141 CB ASN A 19 1.412 6.001 5.919 1.00 0.00 C ATOM 142 CG ASN A 19 2.405 6.627 6.900 1.00 0.00 C ATOM 143 OD1 ASN A 19 3.381 6.019 7.308 1.00 0.00 O ATOM 144 ND2 ASN A 19 2.102 7.873 7.255 1.00 0.00 N ATOM 0 H ASN A 19 0.202 5.085 3.854 1.00 0.00 H new ATOM 0 HA ASN A 19 2.511 6.828 4.265 1.00 0.00 H new ATOM 0 HB2 ASN A 19 0.505 6.605 5.879 1.00 0.00 H new ATOM 0 HB3 ASN A 19 1.121 5.012 6.272 1.00 0.00 H new ATOM 0 HD21 ASN A 19 2.703 8.378 7.907 1.00 0.00 H new ATOM 0 HD22 ASN A 19 1.269 8.323 6.876 1.00 0.00 H new ATOM 151 N CYS A 20 3.058 4.017 3.396 1.00 0.00 N ATOM 152 CA CYS A 20 3.950 2.885 3.237 1.00 0.00 C ATOM 153 C CYS A 20 5.260 3.349 2.620 1.00 0.00 C ATOM 154 O CYS A 20 6.167 2.532 2.470 1.00 0.00 O ATOM 155 CB CYS A 20 3.279 1.832 2.357 1.00 0.00 C ATOM 156 SG CYS A 20 4.219 1.679 0.818 1.00 0.00 S ATOM 0 H CYS A 20 2.480 4.213 2.579 1.00 0.00 H new ATOM 0 HA CYS A 20 4.165 2.443 4.210 1.00 0.00 H new ATOM 0 HB2 CYS A 20 3.243 0.874 2.875 1.00 0.00 H new ATOM 0 HB3 CYS A 20 2.249 2.118 2.144 1.00 0.00 H new ATOM 161 N GLY A 21 5.339 4.628 2.280 1.00 0.00 N ATOM 162 CA GLY A 21 6.547 5.171 1.683 1.00 0.00 C ATOM 163 C GLY A 21 7.762 4.919 2.579 1.00 0.00 C ATOM 164 O GLY A 21 8.143 5.780 3.371 1.00 0.00 O ATOM 0 H GLY A 21 4.585 5.304 2.407 1.00 0.00 H new ATOM 0 HA2 GLY A 21 6.710 4.716 0.706 1.00 0.00 H new ATOM 0 HA3 GLY A 21 6.427 6.242 1.520 1.00 0.00 H new ATOM 168 N GLY A 22 8.336 3.736 2.423 1.00 0.00 N ATOM 169 CA GLY A 22 9.500 3.360 3.208 1.00 0.00 C ATOM 170 C GLY A 22 9.463 1.874 3.568 1.00 0.00 C ATOM 171 O GLY A 22 9.682 1.018 2.712 1.00 0.00 O ATOM 0 H GLY A 22 8.017 3.025 1.765 1.00 0.00 H new ATOM 0 HA2 GLY A 22 10.408 3.579 2.646 1.00 0.00 H new ATOM 0 HA3 GLY A 22 9.537 3.957 4.119 1.00 0.00 H new ATOM 175 N SER A 23 9.182 1.612 4.835 1.00 0.00 N ATOM 176 CA SER A 23 9.112 0.244 5.319 1.00 0.00 C ATOM 177 C SER A 23 7.659 -0.138 5.603 1.00 0.00 C ATOM 178 O SER A 23 7.145 0.122 6.691 1.00 0.00 O ATOM 179 CB SER A 23 9.965 0.059 6.577 1.00 0.00 C ATOM 180 OG SER A 23 11.059 -0.828 6.356 1.00 0.00 O ATOM 0 H SER A 23 9.000 2.324 5.542 1.00 0.00 H new ATOM 0 HA SER A 23 9.509 -0.412 4.544 1.00 0.00 H new ATOM 0 HB2 SER A 23 10.344 1.027 6.903 1.00 0.00 H new ATOM 0 HB3 SER A 23 9.342 -0.328 7.384 1.00 0.00 H new ATOM 0 HG SER A 23 11.579 -0.918 7.182 1.00 0.00 H new ATOM 186 N CYS A 24 7.036 -0.750 4.606 1.00 0.00 N ATOM 187 CA CYS A 24 5.651 -1.171 4.735 1.00 0.00 C ATOM 188 C CYS A 24 5.629 -2.673 5.017 1.00 0.00 C ATOM 189 O CYS A 24 6.619 -3.366 4.789 1.00 0.00 O ATOM 190 CB CYS A 24 4.833 -0.811 3.494 1.00 0.00 C ATOM 191 SG CYS A 24 5.073 -1.930 2.065 1.00 0.00 S ATOM 0 H CYS A 24 7.465 -0.964 3.706 1.00 0.00 H new ATOM 0 HA CYS A 24 5.183 -0.641 5.564 1.00 0.00 H new ATOM 0 HB2 CYS A 24 3.776 -0.807 3.761 1.00 0.00 H new ATOM 0 HB3 CYS A 24 5.088 0.204 3.190 1.00 0.00 H new ATOM 196 N THR A 25 4.488 -3.135 5.511 1.00 0.00 N ATOM 197 CA THR A 25 4.325 -4.543 5.827 1.00 0.00 C ATOM 198 C THR A 25 3.253 -5.170 4.932 1.00 0.00 C ATOM 199 O THR A 25 3.225 -6.385 4.748 1.00 0.00 O ATOM 200 CB THR A 25 4.014 -4.660 7.321 1.00 0.00 C ATOM 201 OG1 THR A 25 2.887 -3.808 7.507 1.00 0.00 O ATOM 202 CG2 THR A 25 5.103 -4.036 8.196 1.00 0.00 C ATOM 0 H THR A 25 3.668 -2.558 5.700 1.00 0.00 H new ATOM 0 HA THR A 25 5.239 -5.102 5.626 1.00 0.00 H new ATOM 0 HB THR A 25 3.894 -5.710 7.587 1.00 0.00 H new ATOM 0 HG1 THR A 25 2.616 -3.825 8.449 1.00 0.00 H new ATOM 0 HG21 THR A 25 4.833 -4.146 9.246 1.00 0.00 H new ATOM 0 HG22 THR A 25 6.052 -4.539 8.010 1.00 0.00 H new ATOM 0 HG23 THR A 25 5.201 -2.977 7.956 1.00 0.00 H new ATOM 210 N CYS A 26 2.397 -4.310 4.398 1.00 0.00 N ATOM 211 CA CYS A 26 1.326 -4.764 3.528 1.00 0.00 C ATOM 212 C CYS A 26 1.930 -5.684 2.463 1.00 0.00 C ATOM 213 O CYS A 26 3.047 -5.457 2.005 1.00 0.00 O ATOM 214 CB CYS A 26 0.568 -3.590 2.904 1.00 0.00 C ATOM 215 SG CYS A 26 1.535 -2.042 2.759 1.00 0.00 S ATOM 0 H CYS A 26 2.424 -3.302 4.551 1.00 0.00 H new ATOM 0 HA CYS A 26 0.590 -5.318 4.111 1.00 0.00 H new ATOM 0 HB2 CYS A 26 0.226 -3.883 1.911 1.00 0.00 H new ATOM 0 HB3 CYS A 26 -0.322 -3.391 3.502 1.00 0.00 H new ATOM 220 N THR A 27 1.161 -6.702 2.103 1.00 0.00 N ATOM 221 CA THR A 27 1.606 -7.656 1.103 1.00 0.00 C ATOM 222 C THR A 27 1.021 -7.304 -0.267 1.00 0.00 C ATOM 223 O THR A 27 1.726 -7.343 -1.275 1.00 0.00 O ATOM 224 CB THR A 27 1.225 -9.057 1.584 1.00 0.00 C ATOM 225 OG1 THR A 27 2.475 -9.688 1.843 1.00 0.00 O ATOM 226 CG2 THR A 27 0.603 -9.909 0.474 1.00 0.00 C ATOM 0 H THR A 27 0.234 -6.886 2.486 1.00 0.00 H new ATOM 0 HA THR A 27 2.688 -7.623 0.978 1.00 0.00 H new ATOM 0 HB THR A 27 0.526 -8.976 2.416 1.00 0.00 H new ATOM 0 HG1 THR A 27 2.320 -10.602 2.161 1.00 0.00 H new ATOM 0 HG21 THR A 27 0.351 -10.893 0.869 1.00 0.00 H new ATOM 0 HG22 THR A 27 -0.301 -9.424 0.106 1.00 0.00 H new ATOM 0 HG23 THR A 27 1.315 -10.017 -0.344 1.00 0.00 H new ATOM 234 N ASN A 28 -0.260 -6.968 -0.260 1.00 0.00 N ATOM 235 CA ASN A 28 -0.947 -6.611 -1.489 1.00 0.00 C ATOM 236 C ASN A 28 -0.706 -5.130 -1.789 1.00 0.00 C ATOM 237 O ASN A 28 -1.632 -4.331 -1.911 1.00 0.00 O ATOM 238 CB ASN A 28 -2.457 -6.826 -1.360 1.00 0.00 C ATOM 239 CG ASN A 28 -2.811 -8.309 -1.487 1.00 0.00 C ATOM 240 OD1 ASN A 28 -2.137 -9.080 -2.150 1.00 0.00 O ATOM 241 ND2 ASN A 28 -3.903 -8.663 -0.816 1.00 0.00 N ATOM 0 H ASN A 28 -0.841 -6.935 0.578 1.00 0.00 H new ATOM 0 HA ASN A 28 -0.560 -7.244 -2.288 1.00 0.00 H new ATOM 0 HB2 ASN A 28 -2.801 -6.447 -0.398 1.00 0.00 H new ATOM 0 HB3 ASN A 28 -2.976 -6.257 -2.131 1.00 0.00 H new ATOM 0 HD21 ASN A 28 -4.223 -9.631 -0.837 1.00 0.00 H new ATOM 0 HD22 ASN A 28 -4.421 -7.966 -0.280 1.00 0.00 H new ATOM 248 N CYS A 29 0.578 -4.779 -1.906 1.00 0.00 N ATOM 249 CA CYS A 29 0.978 -3.416 -2.193 1.00 0.00 C ATOM 250 C CYS A 29 1.190 -3.250 -3.690 1.00 0.00 C ATOM 251 O CYS A 29 1.114 -4.244 -4.413 1.00 0.00 O ATOM 252 CB CYS A 29 2.256 -3.091 -1.425 1.00 0.00 C ATOM 253 SG CYS A 29 2.243 -1.333 -0.995 1.00 0.00 S ATOM 0 H CYS A 29 1.356 -5.431 -1.804 1.00 0.00 H new ATOM 0 HA CYS A 29 0.196 -2.726 -1.877 1.00 0.00 H new ATOM 0 HB2 CYS A 29 2.320 -3.700 -0.523 1.00 0.00 H new ATOM 0 HB3 CYS A 29 3.131 -3.325 -2.031 1.00 0.00 H new ATOM 258 N SER A 30 1.447 -2.025 -4.124 1.00 0.00 N ATOM 259 CA SER A 30 1.662 -1.760 -5.536 1.00 0.00 C ATOM 260 C SER A 30 2.312 -0.386 -5.717 1.00 0.00 C ATOM 261 O SER A 30 1.994 0.334 -6.663 1.00 0.00 O ATOM 262 CB SER A 30 0.350 -1.834 -6.318 1.00 0.00 C ATOM 263 OG SER A 30 0.564 -2.123 -7.696 1.00 0.00 O ATOM 0 H SER A 30 1.511 -1.204 -3.522 1.00 0.00 H new ATOM 0 HA SER A 30 2.330 -2.526 -5.929 1.00 0.00 H new ATOM 0 HB2 SER A 30 -0.289 -2.602 -5.882 1.00 0.00 H new ATOM 0 HB3 SER A 30 -0.181 -0.887 -6.225 1.00 0.00 H new ATOM 0 HG SER A 30 -0.298 -2.163 -8.160 1.00 0.00 H new ATOM 269 N CYS A 31 3.209 -0.065 -4.797 1.00 0.00 N ATOM 270 CA CYS A 31 3.905 1.210 -4.844 1.00 0.00 C ATOM 271 C CYS A 31 5.403 0.934 -4.987 1.00 0.00 C ATOM 272 O CYS A 31 5.799 -0.078 -5.565 1.00 0.00 O ATOM 273 CB CYS A 31 3.597 2.067 -3.615 1.00 0.00 C ATOM 274 SG CYS A 31 2.026 1.663 -2.769 1.00 0.00 S ATOM 0 H CYS A 31 3.470 -0.665 -4.015 1.00 0.00 H new ATOM 0 HA CYS A 31 3.559 1.785 -5.703 1.00 0.00 H new ATOM 0 HB2 CYS A 31 4.415 1.961 -2.902 1.00 0.00 H new ATOM 0 HB3 CYS A 31 3.571 3.114 -3.917 1.00 0.00 H new ATOM 279 N LYS A 32 6.195 1.852 -4.453 1.00 0.00 N ATOM 280 CA LYS A 32 7.641 1.721 -4.516 1.00 0.00 C ATOM 281 C LYS A 32 8.215 1.780 -3.097 1.00 0.00 C ATOM 282 O LYS A 32 7.503 1.533 -2.125 1.00 0.00 O ATOM 283 CB LYS A 32 8.234 2.765 -5.463 1.00 0.00 C ATOM 284 CG LYS A 32 8.037 4.178 -4.914 1.00 0.00 C ATOM 285 CD LYS A 32 6.809 4.843 -5.538 1.00 0.00 C ATOM 286 CE LYS A 32 7.216 5.809 -6.653 1.00 0.00 C ATOM 287 NZ LYS A 32 6.619 7.144 -6.426 1.00 0.00 N ATOM 0 H LYS A 32 5.863 2.690 -3.975 1.00 0.00 H new ATOM 0 HA LYS A 32 7.918 0.753 -4.934 1.00 0.00 H new ATOM 0 HB2 LYS A 32 9.297 2.571 -5.604 1.00 0.00 H new ATOM 0 HB3 LYS A 32 7.762 2.682 -6.442 1.00 0.00 H new ATOM 0 HG2 LYS A 32 7.922 4.138 -3.831 1.00 0.00 H new ATOM 0 HG3 LYS A 32 8.923 4.778 -5.119 1.00 0.00 H new ATOM 0 HD2 LYS A 32 6.142 4.080 -5.939 1.00 0.00 H new ATOM 0 HD3 LYS A 32 6.253 5.381 -4.770 1.00 0.00 H new ATOM 0 HE2 LYS A 32 8.302 5.892 -6.692 1.00 0.00 H new ATOM 0 HE3 LYS A 32 6.891 5.418 -7.617 1.00 0.00 H new ATOM 0 HZ1 LYS A 32 6.905 7.787 -7.192 1.00 0.00 H new ATOM 0 HZ2 LYS A 32 5.582 7.063 -6.412 1.00 0.00 H new ATOM 0 HZ3 LYS A 32 6.949 7.522 -5.515 1.00 0.00 H new ATOM 301 N SER A 33 9.496 2.111 -3.025 1.00 0.00 N ATOM 302 CA SER A 33 10.174 2.206 -1.744 1.00 0.00 C ATOM 303 C SER A 33 9.870 0.968 -0.898 1.00 0.00 C ATOM 304 O SER A 33 9.989 1.004 0.326 1.00 0.00 O ATOM 305 CB SER A 33 9.758 3.475 -0.995 1.00 0.00 C ATOM 306 OG SER A 33 10.712 4.524 -1.154 1.00 0.00 O ATOM 0 H SER A 33 10.082 2.317 -3.834 1.00 0.00 H new ATOM 0 HA SER A 33 11.247 2.258 -1.927 1.00 0.00 H new ATOM 0 HB2 SER A 33 8.787 3.810 -1.359 1.00 0.00 H new ATOM 0 HB3 SER A 33 9.640 3.249 0.065 1.00 0.00 H new ATOM 0 HG SER A 33 10.411 5.317 -0.663 1.00 0.00 H new ATOM 312 N CYS A 34 9.485 -0.098 -1.585 1.00 0.00 N ATOM 313 CA CYS A 34 9.165 -1.344 -0.911 1.00 0.00 C ATOM 314 C CYS A 34 9.320 -2.488 -1.917 1.00 0.00 C ATOM 315 O CYS A 34 9.939 -3.507 -1.613 1.00 0.00 O ATOM 316 CB CYS A 34 7.763 -1.313 -0.297 1.00 0.00 C ATOM 317 SG CYS A 34 6.405 -1.054 -1.497 1.00 0.00 S ATOM 0 H CYS A 34 9.388 -0.124 -2.600 1.00 0.00 H new ATOM 0 HA CYS A 34 9.852 -1.496 -0.079 1.00 0.00 H new ATOM 0 HB2 CYS A 34 7.591 -2.253 0.228 1.00 0.00 H new ATOM 0 HB3 CYS A 34 7.726 -0.519 0.449 1.00 0.00 H new ATOM 322 N LYS A 35 8.749 -2.279 -3.094 1.00 0.00 N ATOM 323 CA LYS A 35 8.818 -3.279 -4.146 1.00 0.00 C ATOM 324 C LYS A 35 9.474 -2.667 -5.384 1.00 0.00 C ATOM 325 O LYS A 35 9.174 -3.061 -6.510 1.00 0.00 O ATOM 326 CB LYS A 35 7.431 -3.871 -4.414 1.00 0.00 C ATOM 327 CG LYS A 35 7.529 -5.125 -5.284 1.00 0.00 C ATOM 328 CD LYS A 35 6.157 -5.776 -5.464 1.00 0.00 C ATOM 329 CE LYS A 35 6.203 -7.262 -5.105 1.00 0.00 C ATOM 330 NZ LYS A 35 5.402 -7.526 -3.889 1.00 0.00 N ATOM 0 H LYS A 35 8.237 -1.433 -3.342 1.00 0.00 H new ATOM 0 HA LYS A 35 9.443 -4.116 -3.835 1.00 0.00 H new ATOM 0 HB2 LYS A 35 6.948 -4.117 -3.468 1.00 0.00 H new ATOM 0 HB3 LYS A 35 6.804 -3.129 -4.909 1.00 0.00 H new ATOM 0 HG2 LYS A 35 7.942 -4.865 -6.258 1.00 0.00 H new ATOM 0 HG3 LYS A 35 8.216 -5.837 -4.826 1.00 0.00 H new ATOM 0 HD2 LYS A 35 5.425 -5.269 -4.835 1.00 0.00 H new ATOM 0 HD3 LYS A 35 5.827 -5.658 -6.496 1.00 0.00 H new ATOM 0 HE2 LYS A 35 5.820 -7.855 -5.936 1.00 0.00 H new ATOM 0 HE3 LYS A 35 7.235 -7.571 -4.942 1.00 0.00 H new ATOM 0 HZ1 LYS A 35 5.444 -8.539 -3.659 1.00 0.00 H new ATOM 0 HZ2 LYS A 35 5.785 -6.975 -3.095 1.00 0.00 H new ATOM 0 HZ3 LYS A 35 4.414 -7.250 -4.058 1.00 0.00 H new TER 344 LYS A 35 HETATM 345 CD CD A 101 2.130 2.489 -0.537 1.00 0.00 CD HETATM 346 CD CD A 102 4.417 -0.829 0.165 1.00 0.00 CD HETATM 347 CD CD A 103 0.357 -0.870 0.732 1.00 0.00 CD