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 -37:sc= 1.03 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= -0.556 X(o=-0.56,f=-0.18!) USER MOD Single : A 23 SER OG : rot 180:sc= 0 USER MOD Single : A 25 THR OG1 : rot 180:sc= 0 USER MOD Single : A 27 THR OG1 : rot 180:sc= 0 USER MOD Single : A 28 ASN : amide:sc= -0.052 K(o=-0.052,f=-2) 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 -4.979 -3.563 -7.620 1.00 0.00 N ATOM 2 CA ASP A 8 -5.708 -3.961 -6.427 1.00 0.00 C ATOM 3 C ASP A 8 -5.461 -2.938 -5.318 1.00 0.00 C ATOM 4 O ASP A 8 -4.319 -2.563 -5.056 1.00 0.00 O ATOM 5 CB ASP A 8 -5.236 -5.327 -5.924 1.00 0.00 C ATOM 6 CG ASP A 8 -6.354 -6.318 -5.599 1.00 0.00 C ATOM 7 OD1 ASP A 8 -7.529 -5.908 -5.719 1.00 0.00 O ATOM 8 OD2 ASP A 8 -6.009 -7.464 -5.237 1.00 0.00 O ATOM 0 HA ASP A 8 -6.767 -4.016 -6.681 1.00 0.00 H new ATOM 0 HB2 ASP A 8 -4.586 -5.770 -6.678 1.00 0.00 H new ATOM 0 HB3 ASP A 8 -4.631 -5.179 -5.029 1.00 0.00 H new ATOM 13 N PRO A 9 -6.579 -2.501 -4.679 1.00 0.00 N ATOM 14 CA PRO A 9 -6.495 -1.527 -3.604 1.00 0.00 C ATOM 15 C PRO A 9 -5.971 -2.172 -2.318 1.00 0.00 C ATOM 16 O PRO A 9 -6.091 -3.383 -2.134 1.00 0.00 O ATOM 17 CB PRO A 9 -7.906 -0.979 -3.459 1.00 0.00 C ATOM 18 CG PRO A 9 -8.819 -1.990 -4.133 1.00 0.00 C ATOM 19 CD PRO A 9 -7.948 -2.922 -4.962 1.00 0.00 C ATOM 0 HA PRO A 9 -5.789 -0.725 -3.818 1.00 0.00 H new ATOM 0 HB2 PRO A 9 -8.170 -0.854 -2.409 1.00 0.00 H new ATOM 0 HB3 PRO A 9 -7.994 0.001 -3.929 1.00 0.00 H new ATOM 0 HG2 PRO A 9 -9.381 -2.554 -3.388 1.00 0.00 H new ATOM 0 HG3 PRO A 9 -9.548 -1.484 -4.766 1.00 0.00 H new ATOM 0 HD2 PRO A 9 -8.107 -3.964 -4.684 1.00 0.00 H new ATOM 0 HD3 PRO A 9 -8.177 -2.837 -6.024 1.00 0.00 H new ATOM 27 N CYS A 10 -5.400 -1.335 -1.465 1.00 0.00 N ATOM 28 CA CYS A 10 -4.857 -1.810 -0.203 1.00 0.00 C ATOM 29 C CYS A 10 -5.052 -0.712 0.845 1.00 0.00 C ATOM 30 O CYS A 10 -5.370 0.426 0.507 1.00 0.00 O ATOM 31 CB CYS A 10 -3.389 -2.218 -0.336 1.00 0.00 C ATOM 32 SG CYS A 10 -2.346 -1.037 -1.269 1.00 0.00 S ATOM 0 H CYS A 10 -5.301 -0.332 -1.622 1.00 0.00 H new ATOM 0 HA CYS A 10 -5.388 -2.709 0.110 1.00 0.00 H new ATOM 0 HB2 CYS A 10 -2.969 -2.342 0.662 1.00 0.00 H new ATOM 0 HB3 CYS A 10 -3.340 -3.190 -0.826 1.00 0.00 H new ATOM 37 N GLU A 11 -4.852 -1.095 2.099 1.00 0.00 N ATOM 38 CA GLU A 11 -5.000 -0.157 3.199 1.00 0.00 C ATOM 39 C GLU A 11 -4.494 1.227 2.789 1.00 0.00 C ATOM 40 O GLU A 11 -4.986 2.259 3.239 1.00 0.00 O ATOM 41 CB GLU A 11 -4.274 -0.658 4.449 1.00 0.00 C ATOM 42 CG GLU A 11 -5.260 -1.264 5.450 1.00 0.00 C ATOM 43 CD GLU A 11 -5.633 -2.694 5.057 1.00 0.00 C ATOM 44 OE1 GLU A 11 -4.692 -3.477 4.801 1.00 0.00 O ATOM 45 OE2 GLU A 11 -6.850 -2.974 5.020 1.00 0.00 O ATOM 0 H GLU A 11 -4.589 -2.041 2.377 1.00 0.00 H new ATOM 0 HA GLU A 11 -6.060 -0.077 3.442 1.00 0.00 H new ATOM 0 HB2 GLU A 11 -3.531 -1.404 4.168 1.00 0.00 H new ATOM 0 HB3 GLU A 11 -3.736 0.167 4.917 1.00 0.00 H new ATOM 0 HG2 GLU A 11 -4.819 -1.261 6.447 1.00 0.00 H new ATOM 0 HG3 GLU A 11 -6.159 -0.650 5.497 1.00 0.00 H new ATOM 52 N CYS A 12 -3.485 1.223 1.915 1.00 0.00 N ATOM 53 CA CYS A 12 -2.891 2.451 1.422 1.00 0.00 C ATOM 54 C CYS A 12 -3.985 3.384 0.926 1.00 0.00 C ATOM 55 O CYS A 12 -4.012 4.541 1.343 1.00 0.00 O ATOM 56 CB CYS A 12 -1.906 2.124 0.304 1.00 0.00 C ATOM 57 SG CYS A 12 -0.404 1.431 1.035 1.00 0.00 S ATOM 0 H CYS A 12 -3.066 0.374 1.537 1.00 0.00 H new ATOM 0 HA CYS A 12 -2.351 2.951 2.226 1.00 0.00 H new ATOM 0 HB2 CYS A 12 -2.349 1.413 -0.393 1.00 0.00 H new ATOM 0 HB3 CYS A 12 -1.669 3.023 -0.265 1.00 0.00 H new ATOM 62 N SER A 13 -4.852 2.879 0.060 1.00 0.00 N ATOM 63 CA SER A 13 -5.934 3.687 -0.475 1.00 0.00 C ATOM 64 C SER A 13 -7.242 3.351 0.243 1.00 0.00 C ATOM 65 O SER A 13 -8.322 3.704 -0.230 1.00 0.00 O ATOM 66 CB SER A 13 -6.086 3.475 -1.982 1.00 0.00 C ATOM 67 OG SER A 13 -7.137 4.267 -2.529 1.00 0.00 O ATOM 0 H SER A 13 -4.827 1.919 -0.284 1.00 0.00 H new ATOM 0 HA SER A 13 -5.693 4.737 -0.306 1.00 0.00 H new ATOM 0 HB2 SER A 13 -5.148 3.723 -2.479 1.00 0.00 H new ATOM 0 HB3 SER A 13 -6.284 2.422 -2.182 1.00 0.00 H new ATOM 0 HG SER A 13 -7.879 4.313 -1.890 1.00 0.00 H new ATOM 73 N LYS A 14 -7.103 2.673 1.372 1.00 0.00 N ATOM 74 CA LYS A 14 -8.263 2.286 2.160 1.00 0.00 C ATOM 75 C LYS A 14 -8.156 2.906 3.555 1.00 0.00 C ATOM 76 O LYS A 14 -8.906 3.821 3.890 1.00 0.00 O ATOM 77 CB LYS A 14 -8.416 0.763 2.174 1.00 0.00 C ATOM 78 CG LYS A 14 -9.460 0.308 1.152 1.00 0.00 C ATOM 79 CD LYS A 14 -10.868 0.352 1.751 1.00 0.00 C ATOM 80 CE LYS A 14 -11.932 0.334 0.652 1.00 0.00 C ATOM 81 NZ LYS A 14 -13.002 1.311 0.950 1.00 0.00 N ATOM 0 H LYS A 14 -6.206 2.381 1.761 1.00 0.00 H new ATOM 0 HA LYS A 14 -9.177 2.672 1.708 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -7.457 0.295 1.952 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -8.709 0.432 3.170 1.00 0.00 H new ATOM 0 HG2 LYS A 14 -9.415 0.948 0.271 1.00 0.00 H new ATOM 0 HG3 LYS A 14 -9.233 -0.705 0.821 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -11.011 -0.500 2.415 1.00 0.00 H new ATOM 0 HD3 LYS A 14 -10.981 1.251 2.357 1.00 0.00 H new ATOM 0 HE2 LYS A 14 -11.474 0.569 -0.309 1.00 0.00 H new ATOM 0 HE3 LYS A 14 -12.358 -0.666 0.566 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 -13.716 1.286 0.194 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 -13.450 1.070 1.857 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 -12.594 2.266 1.009 1.00 0.00 H new ATOM 95 N SER A 15 -7.218 2.382 4.331 1.00 0.00 N ATOM 96 CA SER A 15 -7.004 2.872 5.681 1.00 0.00 C ATOM 97 C SER A 15 -7.057 4.401 5.697 1.00 0.00 C ATOM 98 O SER A 15 -7.750 4.991 6.525 1.00 0.00 O ATOM 99 CB SER A 15 -5.666 2.383 6.238 1.00 0.00 C ATOM 100 OG SER A 15 -5.718 2.177 7.648 1.00 0.00 O ATOM 0 H SER A 15 -6.598 1.623 4.050 1.00 0.00 H new ATOM 0 HA SER A 15 -7.798 2.480 6.317 1.00 0.00 H new ATOM 0 HB2 SER A 15 -5.387 1.452 5.746 1.00 0.00 H new ATOM 0 HB3 SER A 15 -4.889 3.111 6.006 1.00 0.00 H new ATOM 0 HG SER A 15 -4.845 1.863 7.965 1.00 0.00 H new ATOM 106 N GLY A 16 -6.319 4.998 4.773 1.00 0.00 N ATOM 107 CA GLY A 16 -6.274 6.446 4.671 1.00 0.00 C ATOM 108 C GLY A 16 -4.836 6.940 4.509 1.00 0.00 C ATOM 109 O GLY A 16 -4.075 6.977 5.476 1.00 0.00 O ATOM 0 H GLY A 16 -5.747 4.504 4.088 1.00 0.00 H new ATOM 0 HA2 GLY A 16 -6.872 6.773 3.821 1.00 0.00 H new ATOM 0 HA3 GLY A 16 -6.717 6.891 5.562 1.00 0.00 H new ATOM 113 N THR A 17 -4.505 7.308 3.280 1.00 0.00 N ATOM 114 CA THR A 17 -3.171 7.798 2.978 1.00 0.00 C ATOM 115 C THR A 17 -2.165 6.645 2.982 1.00 0.00 C ATOM 116 O THR A 17 -2.331 5.674 3.719 1.00 0.00 O ATOM 117 CB THR A 17 -2.834 8.902 3.984 1.00 0.00 C ATOM 118 OG1 THR A 17 -2.202 9.907 3.197 1.00 0.00 O ATOM 119 CG2 THR A 17 -1.754 8.474 4.981 1.00 0.00 C ATOM 0 H THR A 17 -5.138 7.277 2.481 1.00 0.00 H new ATOM 0 HA THR A 17 -3.124 8.225 1.976 1.00 0.00 H new ATOM 0 HB THR A 17 -3.735 9.188 4.526 1.00 0.00 H new ATOM 0 HG1 THR A 17 -1.952 10.662 3.770 1.00 0.00 H new ATOM 0 HG21 THR A 17 -1.552 9.292 5.672 1.00 0.00 H new ATOM 0 HG22 THR A 17 -2.099 7.604 5.540 1.00 0.00 H new ATOM 0 HG23 THR A 17 -0.841 8.220 4.442 1.00 0.00 H new ATOM 127 N CYS A 18 -1.144 6.789 2.150 1.00 0.00 N ATOM 128 CA CYS A 18 -0.112 5.773 2.049 1.00 0.00 C ATOM 129 C CYS A 18 1.143 6.289 2.755 1.00 0.00 C ATOM 130 O CYS A 18 1.382 7.495 2.802 1.00 0.00 O ATOM 131 CB CYS A 18 0.168 5.393 0.592 1.00 0.00 C ATOM 132 SG CYS A 18 1.887 4.866 0.254 1.00 0.00 S ATOM 0 H CYS A 18 -1.010 7.595 1.539 1.00 0.00 H new ATOM 0 HA CYS A 18 -0.451 4.859 2.536 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -0.507 4.587 0.305 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -0.067 6.247 -0.043 1.00 0.00 H new ATOM 137 N ASN A 19 1.912 5.350 3.287 1.00 0.00 N ATOM 138 CA ASN A 19 3.137 5.695 3.990 1.00 0.00 C ATOM 139 C ASN A 19 4.173 4.592 3.768 1.00 0.00 C ATOM 140 O ASN A 19 4.729 4.024 4.706 1.00 0.00 O ATOM 141 CB ASN A 19 2.892 5.819 5.495 1.00 0.00 C ATOM 142 CG ASN A 19 4.049 6.549 6.180 1.00 0.00 C ATOM 143 OD1 ASN A 19 5.213 6.231 5.997 1.00 0.00 O ATOM 144 ND2 ASN A 19 3.665 7.542 6.977 1.00 0.00 N ATOM 0 H ASN A 19 1.711 4.351 3.246 1.00 0.00 H new ATOM 0 HA ASN A 19 3.491 6.651 3.603 1.00 0.00 H new ATOM 0 HB2 ASN A 19 1.961 6.358 5.672 1.00 0.00 H new ATOM 0 HB3 ASN A 19 2.774 4.827 5.931 1.00 0.00 H new ATOM 0 HD21 ASN A 19 4.362 8.091 7.480 1.00 0.00 H new ATOM 0 HD22 ASN A 19 2.673 7.755 7.085 1.00 0.00 H new ATOM 151 N CYS A 20 4.424 4.302 2.489 1.00 0.00 N ATOM 152 CA CYS A 20 5.382 3.283 2.106 1.00 0.00 C ATOM 153 C CYS A 20 6.725 3.933 1.811 1.00 0.00 C ATOM 154 O CYS A 20 7.439 3.444 0.936 1.00 0.00 O ATOM 155 CB CYS A 20 4.862 2.530 0.886 1.00 0.00 C ATOM 156 SG CYS A 20 3.474 1.484 1.395 1.00 0.00 S ATOM 0 H CYS A 20 3.970 4.766 1.703 1.00 0.00 H new ATOM 0 HA CYS A 20 5.515 2.572 2.921 1.00 0.00 H new ATOM 0 HB2 CYS A 20 4.543 3.233 0.116 1.00 0.00 H new ATOM 0 HB3 CYS A 20 5.655 1.921 0.452 1.00 0.00 H new ATOM 161 N GLY A 21 7.041 5.001 2.527 1.00 0.00 N ATOM 162 CA GLY A 21 8.300 5.695 2.320 1.00 0.00 C ATOM 163 C GLY A 21 9.399 5.117 3.216 1.00 0.00 C ATOM 164 O GLY A 21 9.967 5.827 4.043 1.00 0.00 O ATOM 0 H GLY A 21 6.447 5.403 3.252 1.00 0.00 H new ATOM 0 HA2 GLY A 21 8.597 5.612 1.275 1.00 0.00 H new ATOM 0 HA3 GLY A 21 8.173 6.757 2.532 1.00 0.00 H new ATOM 168 N GLY A 22 9.663 3.834 3.020 1.00 0.00 N ATOM 169 CA GLY A 22 10.682 3.153 3.799 1.00 0.00 C ATOM 170 C GLY A 22 10.410 1.648 3.863 1.00 0.00 C ATOM 171 O GLY A 22 11.181 0.851 3.329 1.00 0.00 O ATOM 0 H GLY A 22 9.189 3.248 2.333 1.00 0.00 H new ATOM 0 HA2 GLY A 22 11.662 3.330 3.356 1.00 0.00 H new ATOM 0 HA3 GLY A 22 10.709 3.564 4.808 1.00 0.00 H new ATOM 175 N SER A 23 9.311 1.305 4.518 1.00 0.00 N ATOM 176 CA SER A 23 8.928 -0.090 4.657 1.00 0.00 C ATOM 177 C SER A 23 7.431 -0.252 4.385 1.00 0.00 C ATOM 178 O SER A 23 6.685 0.728 4.398 1.00 0.00 O ATOM 179 CB SER A 23 9.274 -0.620 6.050 1.00 0.00 C ATOM 180 OG SER A 23 10.253 -1.655 6.000 1.00 0.00 O ATOM 0 H SER A 23 8.674 1.968 4.958 1.00 0.00 H new ATOM 0 HA SER A 23 9.489 -0.673 3.926 1.00 0.00 H new ATOM 0 HB2 SER A 23 9.643 0.199 6.668 1.00 0.00 H new ATOM 0 HB3 SER A 23 8.371 -0.998 6.529 1.00 0.00 H new ATOM 0 HG SER A 23 10.448 -1.965 6.909 1.00 0.00 H new ATOM 186 N CYS A 24 7.035 -1.492 4.146 1.00 0.00 N ATOM 187 CA CYS A 24 5.640 -1.793 3.871 1.00 0.00 C ATOM 188 C CYS A 24 4.997 -2.306 5.161 1.00 0.00 C ATOM 189 O CYS A 24 5.633 -3.021 5.935 1.00 0.00 O ATOM 190 CB CYS A 24 5.493 -2.794 2.723 1.00 0.00 C ATOM 191 SG CYS A 24 3.919 -2.673 1.799 1.00 0.00 S ATOM 0 H CYS A 24 7.656 -2.301 4.137 1.00 0.00 H new ATOM 0 HA CYS A 24 5.127 -0.888 3.545 1.00 0.00 H new ATOM 0 HB2 CYS A 24 6.319 -2.651 2.027 1.00 0.00 H new ATOM 0 HB3 CYS A 24 5.586 -3.803 3.125 1.00 0.00 H new ATOM 196 N THR A 25 3.744 -1.920 5.354 1.00 0.00 N ATOM 197 CA THR A 25 3.009 -2.332 6.537 1.00 0.00 C ATOM 198 C THR A 25 1.751 -3.110 6.139 1.00 0.00 C ATOM 199 O THR A 25 1.338 -4.030 6.843 1.00 0.00 O ATOM 200 CB THR A 25 2.711 -1.082 7.368 1.00 0.00 C ATOM 201 OG1 THR A 25 1.882 -0.291 6.521 1.00 0.00 O ATOM 202 CG2 THR A 25 3.953 -0.216 7.587 1.00 0.00 C ATOM 0 H THR A 25 3.220 -1.327 4.711 1.00 0.00 H new ATOM 0 HA THR A 25 3.597 -3.015 7.150 1.00 0.00 H new ATOM 0 HB THR A 25 2.299 -1.377 8.333 1.00 0.00 H new ATOM 0 HG1 THR A 25 1.640 0.539 6.983 1.00 0.00 H new ATOM 0 HG21 THR A 25 3.687 0.658 8.182 1.00 0.00 H new ATOM 0 HG22 THR A 25 4.712 -0.795 8.112 1.00 0.00 H new ATOM 0 HG23 THR A 25 4.346 0.107 6.623 1.00 0.00 H new ATOM 210 N CYS A 26 1.179 -2.710 5.014 1.00 0.00 N ATOM 211 CA CYS A 26 -0.022 -3.359 4.514 1.00 0.00 C ATOM 212 C CYS A 26 0.393 -4.623 3.760 1.00 0.00 C ATOM 213 O CYS A 26 1.572 -4.970 3.724 1.00 0.00 O ATOM 214 CB CYS A 26 -0.850 -2.416 3.637 1.00 0.00 C ATOM 215 SG CYS A 26 -0.677 -2.695 1.836 1.00 0.00 S ATOM 0 H CYS A 26 1.524 -1.945 4.434 1.00 0.00 H new ATOM 0 HA CYS A 26 -0.666 -3.632 5.350 1.00 0.00 H new ATOM 0 HB2 CYS A 26 -1.901 -2.520 3.907 1.00 0.00 H new ATOM 0 HB3 CYS A 26 -0.563 -1.388 3.861 1.00 0.00 H new ATOM 220 N THR A 27 -0.600 -5.277 3.175 1.00 0.00 N ATOM 221 CA THR A 27 -0.353 -6.497 2.424 1.00 0.00 C ATOM 222 C THR A 27 -0.730 -6.303 0.954 1.00 0.00 C ATOM 223 O THR A 27 -1.430 -5.352 0.608 1.00 0.00 O ATOM 224 CB THR A 27 -1.119 -7.633 3.103 1.00 0.00 C ATOM 225 OG1 THR A 27 -0.387 -8.804 2.752 1.00 0.00 O ATOM 226 CG2 THR A 27 -2.502 -7.859 2.485 1.00 0.00 C ATOM 0 H THR A 27 -1.577 -4.985 3.206 1.00 0.00 H new ATOM 0 HA THR A 27 0.706 -6.755 2.424 1.00 0.00 H new ATOM 0 HB THR A 27 -1.227 -7.413 4.165 1.00 0.00 H new ATOM 0 HG1 THR A 27 -0.814 -9.589 3.153 1.00 0.00 H new ATOM 0 HG21 THR A 27 -3.003 -8.676 3.004 1.00 0.00 H new ATOM 0 HG22 THR A 27 -3.096 -6.950 2.580 1.00 0.00 H new ATOM 0 HG23 THR A 27 -2.392 -8.112 1.430 1.00 0.00 H new ATOM 234 N ASN A 28 -0.249 -7.219 0.127 1.00 0.00 N ATOM 235 CA ASN A 28 -0.525 -7.161 -1.298 1.00 0.00 C ATOM 236 C ASN A 28 -0.465 -5.706 -1.767 1.00 0.00 C ATOM 237 O ASN A 28 -1.446 -5.132 -2.233 1.00 0.00 O ATOM 238 CB ASN A 28 -1.923 -7.700 -1.610 1.00 0.00 C ATOM 239 CG ASN A 28 -2.033 -9.182 -1.247 1.00 0.00 C ATOM 240 OD1 ASN A 28 -1.113 -9.789 -0.725 1.00 0.00 O ATOM 241 ND2 ASN A 28 -3.208 -9.728 -1.548 1.00 0.00 N ATOM 0 H ASN A 28 0.331 -8.006 0.417 1.00 0.00 H new ATOM 0 HA ASN A 28 0.220 -7.770 -1.810 1.00 0.00 H new ATOM 0 HB2 ASN A 28 -2.668 -7.130 -1.056 1.00 0.00 H new ATOM 0 HB3 ASN A 28 -2.141 -7.564 -2.669 1.00 0.00 H new ATOM 0 HD21 ASN A 28 -3.381 -10.712 -1.342 1.00 0.00 H new ATOM 0 HD22 ASN A 28 -3.936 -9.163 -1.985 1.00 0.00 H new ATOM 248 N CYS A 29 0.726 -5.118 -1.628 1.00 0.00 N ATOM 249 CA CYS A 29 0.954 -3.743 -2.025 1.00 0.00 C ATOM 250 C CYS A 29 1.521 -3.707 -3.437 1.00 0.00 C ATOM 251 O CYS A 29 1.777 -4.771 -3.999 1.00 0.00 O ATOM 252 CB CYS A 29 1.912 -3.082 -1.038 1.00 0.00 C ATOM 253 SG CYS A 29 1.578 -1.302 -1.009 1.00 0.00 S ATOM 0 H CYS A 29 1.546 -5.584 -1.240 1.00 0.00 H new ATOM 0 HA CYS A 29 0.013 -3.194 -2.017 1.00 0.00 H new ATOM 0 HB2 CYS A 29 1.782 -3.507 -0.043 1.00 0.00 H new ATOM 0 HB3 CYS A 29 2.945 -3.268 -1.332 1.00 0.00 H new ATOM 258 N SER A 30 1.703 -2.509 -3.974 1.00 0.00 N ATOM 259 CA SER A 30 2.239 -2.366 -5.318 1.00 0.00 C ATOM 260 C SER A 30 2.475 -0.889 -5.633 1.00 0.00 C ATOM 261 O SER A 30 2.316 -0.461 -6.775 1.00 0.00 O ATOM 262 CB SER A 30 1.300 -2.988 -6.354 1.00 0.00 C ATOM 263 OG SER A 30 1.989 -3.358 -7.545 1.00 0.00 O ATOM 0 H SER A 30 1.489 -1.630 -3.504 1.00 0.00 H new ATOM 0 HA SER A 30 3.190 -2.896 -5.365 1.00 0.00 H new ATOM 0 HB2 SER A 30 0.819 -3.867 -5.926 1.00 0.00 H new ATOM 0 HB3 SER A 30 0.509 -2.279 -6.598 1.00 0.00 H new ATOM 0 HG SER A 30 1.356 -3.752 -8.180 1.00 0.00 H new ATOM 269 N CYS A 31 2.849 -0.149 -4.600 1.00 0.00 N ATOM 270 CA CYS A 31 3.108 1.272 -4.752 1.00 0.00 C ATOM 271 C CYS A 31 4.463 1.443 -5.443 1.00 0.00 C ATOM 272 O CYS A 31 4.525 1.742 -6.634 1.00 0.00 O ATOM 273 CB CYS A 31 3.056 2.005 -3.409 1.00 0.00 C ATOM 274 SG CYS A 31 1.606 1.595 -2.369 1.00 0.00 S ATOM 0 H CYS A 31 2.979 -0.507 -3.654 1.00 0.00 H new ATOM 0 HA CYS A 31 2.328 1.721 -5.367 1.00 0.00 H new ATOM 0 HB2 CYS A 31 3.963 1.776 -2.850 1.00 0.00 H new ATOM 0 HB3 CYS A 31 3.060 3.079 -3.596 1.00 0.00 H new ATOM 279 N LYS A 32 5.516 1.244 -4.664 1.00 0.00 N ATOM 280 CA LYS A 32 6.867 1.374 -5.184 1.00 0.00 C ATOM 281 C LYS A 32 7.841 1.576 -4.023 1.00 0.00 C ATOM 282 O LYS A 32 7.493 2.196 -3.018 1.00 0.00 O ATOM 283 CB LYS A 32 6.930 2.478 -6.240 1.00 0.00 C ATOM 284 CG LYS A 32 6.897 1.890 -7.653 1.00 0.00 C ATOM 285 CD LYS A 32 6.009 2.726 -8.575 1.00 0.00 C ATOM 286 CE LYS A 32 6.820 3.321 -9.728 1.00 0.00 C ATOM 287 NZ LYS A 32 6.839 2.392 -10.880 1.00 0.00 N ATOM 0 H LYS A 32 5.461 0.994 -3.677 1.00 0.00 H new ATOM 0 HA LYS A 32 7.168 0.459 -5.694 1.00 0.00 H new ATOM 0 HB2 LYS A 32 6.091 3.161 -6.107 1.00 0.00 H new ATOM 0 HB3 LYS A 32 7.841 3.062 -6.107 1.00 0.00 H new ATOM 0 HG2 LYS A 32 7.909 1.848 -8.057 1.00 0.00 H new ATOM 0 HG3 LYS A 32 6.526 0.866 -7.616 1.00 0.00 H new ATOM 0 HD2 LYS A 32 5.206 2.105 -8.973 1.00 0.00 H new ATOM 0 HD3 LYS A 32 5.539 3.527 -8.005 1.00 0.00 H new ATOM 0 HE2 LYS A 32 6.389 4.275 -10.030 1.00 0.00 H new ATOM 0 HE3 LYS A 32 7.839 3.522 -9.398 1.00 0.00 H new ATOM 0 HZ1 LYS A 32 7.393 2.810 -11.654 1.00 0.00 H new ATOM 0 HZ2 LYS A 32 7.271 1.491 -10.592 1.00 0.00 H new ATOM 0 HZ3 LYS A 32 5.866 2.221 -11.204 1.00 0.00 H new ATOM 301 N SER A 33 9.040 1.041 -4.196 1.00 0.00 N ATOM 302 CA SER A 33 10.066 1.157 -3.175 1.00 0.00 C ATOM 303 C SER A 33 9.687 0.314 -1.955 1.00 0.00 C ATOM 304 O SER A 33 10.352 0.377 -0.922 1.00 0.00 O ATOM 305 CB SER A 33 10.277 2.615 -2.767 1.00 0.00 C ATOM 306 OG SER A 33 11.637 3.020 -2.913 1.00 0.00 O ATOM 0 H SER A 33 9.324 0.525 -5.029 1.00 0.00 H new ATOM 0 HA SER A 33 11.003 0.786 -3.589 1.00 0.00 H new ATOM 0 HB2 SER A 33 9.640 3.257 -3.375 1.00 0.00 H new ATOM 0 HB3 SER A 33 9.968 2.750 -1.730 1.00 0.00 H new ATOM 0 HG SER A 33 11.730 3.958 -2.644 1.00 0.00 H new ATOM 312 N CYS A 34 8.618 -0.454 -2.115 1.00 0.00 N ATOM 313 CA CYS A 34 8.143 -1.307 -1.040 1.00 0.00 C ATOM 314 C CYS A 34 7.988 -2.727 -1.587 1.00 0.00 C ATOM 315 O CYS A 34 8.411 -3.692 -0.950 1.00 0.00 O ATOM 316 CB CYS A 34 6.838 -0.782 -0.436 1.00 0.00 C ATOM 317 SG CYS A 34 5.423 -0.728 -1.595 1.00 0.00 S ATOM 0 H CYS A 34 8.068 -0.503 -2.973 1.00 0.00 H new ATOM 0 HA CYS A 34 8.868 -1.309 -0.226 1.00 0.00 H new ATOM 0 HB2 CYS A 34 6.569 -1.409 0.414 1.00 0.00 H new ATOM 0 HB3 CYS A 34 7.011 0.222 -0.049 1.00 0.00 H new ATOM 322 N LYS A 35 7.378 -2.812 -2.760 1.00 0.00 N ATOM 323 CA LYS A 35 7.161 -4.098 -3.400 1.00 0.00 C ATOM 324 C LYS A 35 7.892 -4.124 -4.743 1.00 0.00 C ATOM 325 O LYS A 35 7.622 -4.980 -5.585 1.00 0.00 O ATOM 326 CB LYS A 35 5.665 -4.397 -3.508 1.00 0.00 C ATOM 327 CG LYS A 35 5.422 -5.878 -3.807 1.00 0.00 C ATOM 328 CD LYS A 35 4.041 -6.092 -4.431 1.00 0.00 C ATOM 329 CE LYS A 35 4.069 -7.242 -5.441 1.00 0.00 C ATOM 330 NZ LYS A 35 2.993 -8.215 -5.146 1.00 0.00 N ATOM 0 H LYS A 35 7.027 -2.010 -3.284 1.00 0.00 H new ATOM 0 HA LYS A 35 7.580 -4.901 -2.793 1.00 0.00 H new ATOM 0 HB2 LYS A 35 5.168 -4.124 -2.577 1.00 0.00 H new ATOM 0 HB3 LYS A 35 5.224 -3.786 -4.296 1.00 0.00 H new ATOM 0 HG2 LYS A 35 6.192 -6.247 -4.484 1.00 0.00 H new ATOM 0 HG3 LYS A 35 5.503 -6.457 -2.887 1.00 0.00 H new ATOM 0 HD2 LYS A 35 3.314 -6.308 -3.648 1.00 0.00 H new ATOM 0 HD3 LYS A 35 3.715 -5.177 -4.925 1.00 0.00 H new ATOM 0 HE2 LYS A 35 3.947 -6.850 -6.451 1.00 0.00 H new ATOM 0 HE3 LYS A 35 5.038 -7.740 -5.407 1.00 0.00 H new ATOM 0 HZ1 LYS A 35 3.025 -8.989 -5.840 1.00 0.00 H new ATOM 0 HZ2 LYS A 35 3.127 -8.601 -4.190 1.00 0.00 H new ATOM 0 HZ3 LYS A 35 2.070 -7.739 -5.201 1.00 0.00 H new TER 344 LYS A 35 HETATM 345 CD CD A 101 1.681 2.361 -0.207 1.00 0.00 CD HETATM 346 CD CD A 102 3.746 -0.887 0.369 1.00 0.00 CD HETATM 347 CD CD A 103 -0.459 -0.822 0.530 1.00 0.00 CD