USER MOD reduce.3.24.130724 H: found=0, std=0, add=213, rem=0, adj=13 USER MOD reduce.3.24.130724 removed 213 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 SER N :NH3+ -141:sc= -0.101 (180deg=-1) USER MOD Single : A 1 SER OG : rot 24:sc= 0.722 USER MOD Single : A 4 GLN :FLIP amide:sc= -0.0462 F(o=-0.73,f=-0.046) USER MOD Single : A 5 LYS NZ :NH3+ -157:sc= -0.252 (180deg=-1.04) USER MOD Single : A 7 THR OG1 : rot 180:sc= 0 USER MOD Single : A 8 SER OG : rot 180:sc= 0.074 USER MOD Single : A 11 LYS NZ :NH3+ -171:sc= 0 (180deg=-0.133) USER MOD Single : A 14 THR OG1 : rot 180:sc= -0.135 USER MOD Single : A 15 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 19 SER OG : rot 180:sc= 0 USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 21 THR OG1 : rot -151:sc= -0.074 USER MOD Single : A 23 THR OG1 : rot 180:sc= 0 USER MOD Single : A 24 LYS NZ :NH3+ 150:sc= -2.55! (180deg=-4.43!) USER MOD Single : A 27 SER OG : rot 63:sc= -0.407! USER MOD Single : A 31 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N SER A 1 -6.323 6.677 1.366 1.00 0.00 N ATOM 2 CA SER A 1 -7.353 5.744 0.824 1.00 0.00 C ATOM 3 C SER A 1 -6.682 4.711 -0.080 1.00 0.00 C ATOM 4 O SER A 1 -6.034 5.055 -1.048 1.00 0.00 O ATOM 5 CB SER A 1 -8.389 6.531 0.021 1.00 0.00 C ATOM 6 OG SER A 1 -7.751 7.142 -1.094 1.00 0.00 O ATOM 0 H1 SER A 1 -6.544 6.900 2.358 1.00 0.00 H new ATOM 0 H2 SER A 1 -5.386 6.229 1.312 1.00 0.00 H new ATOM 0 H3 SER A 1 -6.320 7.554 0.807 1.00 0.00 H new ATOM 0 HA SER A 1 -7.849 5.235 1.651 1.00 0.00 H new ATOM 0 HB2 SER A 1 -9.184 5.867 -0.319 1.00 0.00 H new ATOM 0 HB3 SER A 1 -8.854 7.290 0.650 1.00 0.00 H new ATOM 0 HG SER A 1 -6.936 6.645 -1.317 1.00 0.00 H new ATOM 14 N PRO A 2 -6.861 3.471 0.283 1.00 0.00 N ATOM 15 CA PRO A 2 -6.298 2.334 -0.441 1.00 0.00 C ATOM 16 C PRO A 2 -6.965 2.039 -1.761 1.00 0.00 C ATOM 17 O PRO A 2 -8.141 2.256 -1.977 1.00 0.00 O ATOM 18 CB PRO A 2 -6.343 1.198 0.562 1.00 0.00 C ATOM 19 CG PRO A 2 -7.343 1.616 1.667 1.00 0.00 C ATOM 20 CD PRO A 2 -7.645 3.090 1.467 1.00 0.00 C ATOM 0 HA PRO A 2 -5.280 2.532 -0.776 1.00 0.00 H new ATOM 0 HB2 PRO A 2 -6.661 0.272 0.083 1.00 0.00 H new ATOM 0 HB3 PRO A 2 -5.355 1.016 0.984 1.00 0.00 H new ATOM 0 HG2 PRO A 2 -8.256 1.024 1.603 1.00 0.00 H new ATOM 0 HG3 PRO A 2 -6.919 1.441 2.656 1.00 0.00 H new ATOM 0 HD2 PRO A 2 -8.710 3.259 1.308 1.00 0.00 H new ATOM 0 HD3 PRO A 2 -7.356 3.676 2.339 1.00 0.00 H new ATOM 28 N CYS A 3 -6.144 1.588 -2.664 1.00 0.00 N ATOM 29 CA CYS A 3 -6.584 1.302 -4.039 1.00 0.00 C ATOM 30 C CYS A 3 -7.414 0.019 -4.108 1.00 0.00 C ATOM 31 O CYS A 3 -7.935 -0.459 -3.120 1.00 0.00 O ATOM 32 CB CYS A 3 -5.340 1.209 -4.932 1.00 0.00 C ATOM 33 SG CYS A 3 -4.084 0.108 -4.205 1.00 0.00 S ATOM 0 H CYS A 3 -5.156 1.403 -2.492 1.00 0.00 H new ATOM 0 HA CYS A 3 -7.231 2.106 -4.389 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -5.624 0.840 -5.917 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -4.917 2.203 -5.074 1.00 0.00 H new ATOM 38 N GLN A 4 -7.575 -0.506 -5.288 1.00 0.00 N ATOM 39 CA GLN A 4 -8.416 -1.732 -5.470 1.00 0.00 C ATOM 40 C GLN A 4 -7.621 -3.011 -5.206 1.00 0.00 C ATOM 41 O GLN A 4 -7.993 -4.087 -5.631 1.00 0.00 O ATOM 42 CB GLN A 4 -8.939 -1.762 -6.897 1.00 0.00 C ATOM 43 CG GLN A 4 -7.786 -1.548 -7.882 1.00 0.00 C ATOM 44 CD GLN A 4 -8.262 -1.860 -9.302 1.00 0.00 C ATOM 45 OE1 GLN A 4 -9.005 -2.912 -9.512 1.00 0.00 O flip ATOM 46 NE2 GLN A 4 -7.955 -1.138 -10.230 1.00 0.00 N flip ATOM 0 H GLN A 4 -7.159 -0.140 -6.144 1.00 0.00 H new ATOM 0 HA GLN A 4 -9.236 -1.690 -4.753 1.00 0.00 H new ATOM 0 HB2 GLN A 4 -9.425 -2.717 -7.095 1.00 0.00 H new ATOM 0 HB3 GLN A 4 -9.693 -0.987 -7.033 1.00 0.00 H new ATOM 0 HG2 GLN A 4 -7.431 -0.519 -7.824 1.00 0.00 H new ATOM 0 HG3 GLN A 4 -6.946 -2.191 -7.620 1.00 0.00 H new ATOM 0 HE21 GLN A 4 -7.374 -0.316 -10.066 1.00 0.00 H new ATOM 0 HE22 GLN A 4 -8.278 -1.354 -11.173 1.00 0.00 H new ATOM 55 N LYS A 5 -6.540 -2.902 -4.513 1.00 0.00 N ATOM 56 CA LYS A 5 -5.711 -4.111 -4.214 1.00 0.00 C ATOM 57 C LYS A 5 -5.128 -4.007 -2.804 1.00 0.00 C ATOM 58 O LYS A 5 -4.287 -4.787 -2.404 1.00 0.00 O ATOM 59 CB LYS A 5 -4.562 -4.171 -5.208 1.00 0.00 C ATOM 60 CG LYS A 5 -5.051 -4.783 -6.522 1.00 0.00 C ATOM 61 CD LYS A 5 -4.561 -3.932 -7.695 1.00 0.00 C ATOM 62 CE LYS A 5 -3.157 -4.385 -8.099 1.00 0.00 C ATOM 63 NZ LYS A 5 -2.161 -3.842 -7.132 1.00 0.00 N ATOM 0 H LYS A 5 -6.181 -2.027 -4.132 1.00 0.00 H new ATOM 0 HA LYS A 5 -6.333 -5.003 -4.287 1.00 0.00 H new ATOM 0 HB2 LYS A 5 -4.169 -3.170 -5.386 1.00 0.00 H new ATOM 0 HB3 LYS A 5 -3.745 -4.766 -4.800 1.00 0.00 H new ATOM 0 HG2 LYS A 5 -4.681 -5.804 -6.620 1.00 0.00 H new ATOM 0 HG3 LYS A 5 -6.140 -4.837 -6.528 1.00 0.00 H new ATOM 0 HD2 LYS A 5 -5.244 -4.029 -8.539 1.00 0.00 H new ATOM 0 HD3 LYS A 5 -4.549 -2.879 -7.415 1.00 0.00 H new ATOM 0 HE2 LYS A 5 -3.106 -5.474 -8.117 1.00 0.00 H new ATOM 0 HE3 LYS A 5 -2.928 -4.038 -9.107 1.00 0.00 H new ATOM 0 HZ1 LYS A 5 -1.225 -3.802 -7.584 1.00 0.00 H new ATOM 0 HZ2 LYS A 5 -2.446 -2.885 -6.840 1.00 0.00 H new ATOM 0 HZ3 LYS A 5 -2.116 -4.460 -6.296 1.00 0.00 H new ATOM 77 N CYS A 6 -5.546 -3.024 -2.073 1.00 0.00 N ATOM 78 CA CYS A 6 -5.017 -2.803 -0.708 1.00 0.00 C ATOM 79 C CYS A 6 -6.056 -3.187 0.345 1.00 0.00 C ATOM 80 O CYS A 6 -5.726 -3.454 1.484 1.00 0.00 O ATOM 81 CB CYS A 6 -4.757 -1.315 -0.585 1.00 0.00 C ATOM 82 SG CYS A 6 -2.992 -1.003 -0.595 1.00 0.00 S ATOM 0 H CYS A 6 -6.249 -2.348 -2.371 1.00 0.00 H new ATOM 0 HA CYS A 6 -4.122 -3.404 -0.551 1.00 0.00 H new ATOM 0 HB2 CYS A 6 -5.234 -0.784 -1.409 1.00 0.00 H new ATOM 0 HB3 CYS A 6 -5.197 -0.935 0.337 1.00 0.00 H new ATOM 87 N THR A 7 -7.310 -3.177 -0.011 1.00 0.00 N ATOM 88 CA THR A 7 -8.361 -3.498 0.994 1.00 0.00 C ATOM 89 C THR A 7 -8.007 -4.777 1.720 1.00 0.00 C ATOM 90 O THR A 7 -7.261 -4.765 2.679 1.00 0.00 O ATOM 91 CB THR A 7 -9.719 -3.631 0.302 1.00 0.00 C ATOM 92 OG1 THR A 7 -10.051 -2.398 -0.325 1.00 0.00 O ATOM 93 CG2 THR A 7 -10.788 -3.983 1.336 1.00 0.00 C ATOM 0 H THR A 7 -7.651 -2.962 -0.948 1.00 0.00 H new ATOM 0 HA THR A 7 -8.420 -2.690 1.723 1.00 0.00 H new ATOM 0 HB THR A 7 -9.670 -4.420 -0.448 1.00 0.00 H new ATOM 0 HG1 THR A 7 -10.920 -2.481 -0.771 1.00 0.00 H new ATOM 0 HG21 THR A 7 -11.755 -4.077 0.842 1.00 0.00 H new ATOM 0 HG22 THR A 7 -10.532 -4.927 1.817 1.00 0.00 H new ATOM 0 HG23 THR A 7 -10.840 -3.196 2.088 1.00 0.00 H new ATOM 101 N SER A 8 -8.492 -5.885 1.271 1.00 0.00 N ATOM 102 CA SER A 8 -8.123 -7.144 1.947 1.00 0.00 C ATOM 103 C SER A 8 -6.856 -7.650 1.275 1.00 0.00 C ATOM 104 O SER A 8 -6.619 -8.838 1.184 1.00 0.00 O ATOM 105 CB SER A 8 -9.245 -8.170 1.790 1.00 0.00 C ATOM 106 OG SER A 8 -9.928 -7.934 0.567 1.00 0.00 O ATOM 0 H SER A 8 -9.122 -5.976 0.474 1.00 0.00 H new ATOM 0 HA SER A 8 -7.962 -6.984 3.013 1.00 0.00 H new ATOM 0 HB2 SER A 8 -8.835 -9.180 1.802 1.00 0.00 H new ATOM 0 HB3 SER A 8 -9.939 -8.098 2.627 1.00 0.00 H new ATOM 0 HG SER A 8 -10.647 -8.591 0.462 1.00 0.00 H new ATOM 112 N GLY A 9 -6.041 -6.750 0.777 1.00 0.00 N ATOM 113 CA GLY A 9 -4.801 -7.206 0.090 1.00 0.00 C ATOM 114 C GLY A 9 -3.628 -6.251 0.338 1.00 0.00 C ATOM 115 O GLY A 9 -2.631 -6.313 -0.354 1.00 0.00 O ATOM 0 H GLY A 9 -6.180 -5.740 0.817 1.00 0.00 H new ATOM 0 HA2 GLY A 9 -4.537 -8.204 0.440 1.00 0.00 H new ATOM 0 HA3 GLY A 9 -4.987 -7.283 -0.981 1.00 0.00 H new ATOM 119 N CYS A 10 -3.703 -5.379 1.311 1.00 0.00 N ATOM 120 CA CYS A 10 -2.541 -4.473 1.544 1.00 0.00 C ATOM 121 C CYS A 10 -1.287 -5.331 1.635 1.00 0.00 C ATOM 122 O CYS A 10 -1.079 -6.044 2.596 1.00 0.00 O ATOM 123 CB CYS A 10 -2.700 -3.693 2.847 1.00 0.00 C ATOM 124 SG CYS A 10 -1.410 -2.420 2.923 1.00 0.00 S ATOM 0 H CYS A 10 -4.497 -5.257 1.939 1.00 0.00 H new ATOM 0 HA CYS A 10 -2.477 -3.758 0.724 1.00 0.00 H new ATOM 0 HB2 CYS A 10 -3.687 -3.234 2.895 1.00 0.00 H new ATOM 0 HB3 CYS A 10 -2.619 -4.365 3.702 1.00 0.00 H new ATOM 129 N LYS A 11 -0.463 -5.297 0.632 1.00 0.00 N ATOM 130 CA LYS A 11 0.761 -6.154 0.667 1.00 0.00 C ATOM 131 C LYS A 11 2.036 -5.323 0.885 1.00 0.00 C ATOM 132 O LYS A 11 3.127 -5.861 0.894 1.00 0.00 O ATOM 133 CB LYS A 11 0.876 -6.924 -0.650 1.00 0.00 C ATOM 134 CG LYS A 11 0.911 -5.939 -1.820 1.00 0.00 C ATOM 135 CD LYS A 11 1.341 -6.673 -3.092 1.00 0.00 C ATOM 136 CE LYS A 11 2.805 -7.099 -2.968 1.00 0.00 C ATOM 137 NZ LYS A 11 3.617 -6.394 -4.000 1.00 0.00 N ATOM 0 H LYS A 11 -0.576 -4.723 -0.203 1.00 0.00 H new ATOM 0 HA LYS A 11 0.664 -6.844 1.506 1.00 0.00 H new ATOM 0 HB2 LYS A 11 1.779 -7.534 -0.648 1.00 0.00 H new ATOM 0 HB3 LYS A 11 0.032 -7.605 -0.760 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -0.072 -5.490 -1.961 1.00 0.00 H new ATOM 0 HG3 LYS A 11 1.604 -5.126 -1.604 1.00 0.00 H new ATOM 0 HD2 LYS A 11 0.710 -7.547 -3.251 1.00 0.00 H new ATOM 0 HD3 LYS A 11 1.212 -6.025 -3.959 1.00 0.00 H new ATOM 0 HE2 LYS A 11 3.180 -6.864 -1.972 1.00 0.00 H new ATOM 0 HE3 LYS A 11 2.893 -8.178 -3.095 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 4.577 -6.793 -4.018 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 3.174 -6.515 -4.933 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 3.667 -5.381 -3.770 1.00 0.00 H new ATOM 151 N CYS A 12 1.935 -4.030 1.052 1.00 0.00 N ATOM 152 CA CYS A 12 3.145 -3.221 1.251 1.00 0.00 C ATOM 153 C CYS A 12 3.661 -3.375 2.683 1.00 0.00 C ATOM 154 O CYS A 12 3.002 -3.007 3.635 1.00 0.00 O ATOM 155 CB CYS A 12 2.795 -1.764 1.004 1.00 0.00 C ATOM 156 SG CYS A 12 1.626 -1.617 -0.363 1.00 0.00 S ATOM 0 H CYS A 12 1.058 -3.510 1.057 1.00 0.00 H new ATOM 0 HA CYS A 12 3.920 -3.554 0.561 1.00 0.00 H new ATOM 0 HB2 CYS A 12 2.365 -1.329 1.906 1.00 0.00 H new ATOM 0 HB3 CYS A 12 3.700 -1.200 0.779 1.00 0.00 H new ATOM 161 N ALA A 13 4.849 -3.889 2.840 1.00 0.00 N ATOM 162 CA ALA A 13 5.421 -4.034 4.206 1.00 0.00 C ATOM 163 C ALA A 13 6.164 -2.741 4.536 1.00 0.00 C ATOM 164 O ALA A 13 6.330 -2.371 5.682 1.00 0.00 O ATOM 165 CB ALA A 13 6.394 -5.213 4.235 1.00 0.00 C ATOM 0 H ALA A 13 5.448 -4.215 2.081 1.00 0.00 H new ATOM 0 HA ALA A 13 4.632 -4.219 4.935 1.00 0.00 H new ATOM 0 HB1 ALA A 13 6.811 -5.316 5.237 1.00 0.00 H new ATOM 0 HB2 ALA A 13 5.866 -6.128 3.966 1.00 0.00 H new ATOM 0 HB3 ALA A 13 7.200 -5.037 3.523 1.00 0.00 H new ATOM 171 N THR A 14 6.592 -2.048 3.519 1.00 0.00 N ATOM 172 CA THR A 14 7.312 -0.761 3.714 1.00 0.00 C ATOM 173 C THR A 14 7.113 0.083 2.456 1.00 0.00 C ATOM 174 O THR A 14 6.462 -0.339 1.524 1.00 0.00 O ATOM 175 CB THR A 14 8.806 -1.025 3.928 1.00 0.00 C ATOM 176 OG1 THR A 14 9.469 0.205 4.184 1.00 0.00 O ATOM 177 CG2 THR A 14 9.398 -1.675 2.676 1.00 0.00 C ATOM 0 H THR A 14 6.471 -2.324 2.545 1.00 0.00 H new ATOM 0 HA THR A 14 6.924 -0.240 4.589 1.00 0.00 H new ATOM 0 HB THR A 14 8.939 -1.695 4.778 1.00 0.00 H new ATOM 0 HG1 THR A 14 10.425 0.039 4.323 1.00 0.00 H new ATOM 0 HG21 THR A 14 10.461 -1.862 2.831 1.00 0.00 H new ATOM 0 HG22 THR A 14 8.889 -2.619 2.480 1.00 0.00 H new ATOM 0 HG23 THR A 14 9.267 -1.008 1.824 1.00 0.00 H new ATOM 185 N LYS A 15 7.656 1.265 2.411 1.00 0.00 N ATOM 186 CA LYS A 15 7.474 2.108 1.196 1.00 0.00 C ATOM 187 C LYS A 15 8.112 1.415 -0.011 1.00 0.00 C ATOM 188 O LYS A 15 7.814 1.730 -1.145 1.00 0.00 O ATOM 189 CB LYS A 15 8.136 3.469 1.415 1.00 0.00 C ATOM 190 CG LYS A 15 7.076 4.567 1.340 1.00 0.00 C ATOM 191 CD LYS A 15 7.235 5.341 0.030 1.00 0.00 C ATOM 192 CE LYS A 15 8.361 6.366 0.175 1.00 0.00 C ATOM 193 NZ LYS A 15 9.179 6.384 -1.070 1.00 0.00 N ATOM 0 H LYS A 15 8.214 1.683 3.156 1.00 0.00 H new ATOM 0 HA LYS A 15 6.409 2.249 1.009 1.00 0.00 H new ATOM 0 HB2 LYS A 15 8.632 3.493 2.385 1.00 0.00 H new ATOM 0 HB3 LYS A 15 8.904 3.638 0.660 1.00 0.00 H new ATOM 0 HG2 LYS A 15 6.079 4.130 1.398 1.00 0.00 H new ATOM 0 HG3 LYS A 15 7.177 5.243 2.189 1.00 0.00 H new ATOM 0 HD2 LYS A 15 7.458 4.653 -0.786 1.00 0.00 H new ATOM 0 HD3 LYS A 15 6.302 5.844 -0.223 1.00 0.00 H new ATOM 0 HE2 LYS A 15 7.945 7.355 0.364 1.00 0.00 H new ATOM 0 HE3 LYS A 15 8.988 6.115 1.031 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 9.945 7.081 -0.972 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 9.587 5.441 -1.231 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 8.577 6.643 -1.877 1.00 0.00 H new ATOM 207 N GLU A 16 8.980 0.468 0.221 1.00 0.00 N ATOM 208 CA GLU A 16 9.620 -0.244 -0.921 1.00 0.00 C ATOM 209 C GLU A 16 8.544 -1.016 -1.685 1.00 0.00 C ATOM 210 O GLU A 16 8.356 -0.831 -2.871 1.00 0.00 O ATOM 211 CB GLU A 16 10.678 -1.216 -0.396 1.00 0.00 C ATOM 212 CG GLU A 16 12.011 -0.940 -1.093 1.00 0.00 C ATOM 213 CD GLU A 16 13.070 -1.914 -0.575 1.00 0.00 C ATOM 214 OE1 GLU A 16 12.894 -2.420 0.521 1.00 0.00 O ATOM 215 OE2 GLU A 16 14.038 -2.137 -1.283 1.00 0.00 O ATOM 0 H GLU A 16 9.272 0.158 1.148 1.00 0.00 H new ATOM 0 HA GLU A 16 10.100 0.476 -1.584 1.00 0.00 H new ATOM 0 HB2 GLU A 16 10.789 -1.103 0.682 1.00 0.00 H new ATOM 0 HB3 GLU A 16 10.366 -2.244 -0.578 1.00 0.00 H new ATOM 0 HG2 GLU A 16 11.899 -1.049 -2.172 1.00 0.00 H new ATOM 0 HG3 GLU A 16 12.325 0.087 -0.907 1.00 0.00 H new ATOM 222 N GLU A 17 7.823 -1.870 -1.009 1.00 0.00 N ATOM 223 CA GLU A 17 6.746 -2.640 -1.691 1.00 0.00 C ATOM 224 C GLU A 17 5.580 -1.695 -1.983 1.00 0.00 C ATOM 225 O GLU A 17 4.795 -1.913 -2.884 1.00 0.00 O ATOM 226 CB GLU A 17 6.273 -3.776 -0.782 1.00 0.00 C ATOM 227 CG GLU A 17 7.485 -4.488 -0.180 1.00 0.00 C ATOM 228 CD GLU A 17 7.260 -6.001 -0.213 1.00 0.00 C ATOM 229 OE1 GLU A 17 6.165 -6.426 0.118 1.00 0.00 O ATOM 230 OE2 GLU A 17 8.188 -6.710 -0.567 1.00 0.00 O ATOM 0 H GLU A 17 7.934 -2.067 -0.014 1.00 0.00 H new ATOM 0 HA GLU A 17 7.123 -3.064 -2.622 1.00 0.00 H new ATOM 0 HB2 GLU A 17 5.639 -3.381 0.012 1.00 0.00 H new ATOM 0 HB3 GLU A 17 5.668 -4.483 -1.350 1.00 0.00 H new ATOM 0 HG2 GLU A 17 8.385 -4.232 -0.739 1.00 0.00 H new ATOM 0 HG3 GLU A 17 7.642 -4.156 0.846 1.00 0.00 H new ATOM 237 N CYS A 18 5.472 -0.640 -1.223 1.00 0.00 N ATOM 238 CA CYS A 18 4.375 0.340 -1.442 1.00 0.00 C ATOM 239 C CYS A 18 4.582 1.038 -2.774 1.00 0.00 C ATOM 240 O CYS A 18 3.654 1.443 -3.437 1.00 0.00 O ATOM 241 CB CYS A 18 4.424 1.402 -0.367 1.00 0.00 C ATOM 242 SG CYS A 18 2.879 2.340 -0.414 1.00 0.00 S ATOM 0 H CYS A 18 6.103 -0.415 -0.454 1.00 0.00 H new ATOM 0 HA CYS A 18 3.422 -0.189 -1.422 1.00 0.00 H new ATOM 0 HB2 CYS A 18 4.559 0.943 0.613 1.00 0.00 H new ATOM 0 HB3 CYS A 18 5.274 2.065 -0.528 1.00 0.00 H new ATOM 247 N SER A 19 5.810 1.196 -3.151 1.00 0.00 N ATOM 248 CA SER A 19 6.119 1.883 -4.436 1.00 0.00 C ATOM 249 C SER A 19 5.838 0.929 -5.595 1.00 0.00 C ATOM 250 O SER A 19 6.030 1.259 -6.748 1.00 0.00 O ATOM 251 CB SER A 19 7.594 2.285 -4.457 1.00 0.00 C ATOM 252 OG SER A 19 7.709 3.671 -4.156 1.00 0.00 O ATOM 0 H SER A 19 6.624 0.878 -2.624 1.00 0.00 H new ATOM 0 HA SER A 19 5.498 2.774 -4.533 1.00 0.00 H new ATOM 0 HB2 SER A 19 8.154 1.696 -3.730 1.00 0.00 H new ATOM 0 HB3 SER A 19 8.025 2.077 -5.436 1.00 0.00 H new ATOM 0 HG SER A 19 8.654 3.931 -4.167 1.00 0.00 H new ATOM 258 N LYS A 20 5.396 -0.259 -5.294 1.00 0.00 N ATOM 259 CA LYS A 20 5.116 -1.245 -6.359 1.00 0.00 C ATOM 260 C LYS A 20 3.602 -1.425 -6.515 1.00 0.00 C ATOM 261 O LYS A 20 3.107 -1.669 -7.598 1.00 0.00 O ATOM 262 CB LYS A 20 5.760 -2.568 -5.957 1.00 0.00 C ATOM 263 CG LYS A 20 5.241 -3.683 -6.858 1.00 0.00 C ATOM 264 CD LYS A 20 6.420 -4.400 -7.519 1.00 0.00 C ATOM 265 CE LYS A 20 6.960 -5.473 -6.572 1.00 0.00 C ATOM 266 NZ LYS A 20 6.833 -6.811 -7.217 1.00 0.00 N ATOM 0 H LYS A 20 5.217 -0.587 -4.345 1.00 0.00 H new ATOM 0 HA LYS A 20 5.522 -0.902 -7.311 1.00 0.00 H new ATOM 0 HB2 LYS A 20 6.845 -2.496 -6.038 1.00 0.00 H new ATOM 0 HB3 LYS A 20 5.533 -2.793 -4.915 1.00 0.00 H new ATOM 0 HG2 LYS A 20 4.652 -4.391 -6.275 1.00 0.00 H new ATOM 0 HG3 LYS A 20 4.580 -3.270 -7.620 1.00 0.00 H new ATOM 0 HD2 LYS A 20 6.103 -4.854 -8.458 1.00 0.00 H new ATOM 0 HD3 LYS A 20 7.206 -3.684 -7.761 1.00 0.00 H new ATOM 0 HE2 LYS A 20 8.004 -5.270 -6.332 1.00 0.00 H new ATOM 0 HE3 LYS A 20 6.408 -5.456 -5.632 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 7.200 -7.542 -6.575 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 5.832 -7.003 -7.425 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 7.379 -6.823 -8.102 1.00 0.00 H new ATOM 280 N THR A 21 2.861 -1.308 -5.444 1.00 0.00 N ATOM 281 CA THR A 21 1.380 -1.476 -5.544 1.00 0.00 C ATOM 282 C THR A 21 0.698 -0.112 -5.492 1.00 0.00 C ATOM 283 O THR A 21 -0.441 0.050 -5.881 1.00 0.00 O ATOM 284 CB THR A 21 0.882 -2.350 -4.389 1.00 0.00 C ATOM 285 OG1 THR A 21 1.122 -1.684 -3.157 1.00 0.00 O ATOM 286 CG2 THR A 21 1.624 -3.687 -4.400 1.00 0.00 C ATOM 0 H THR A 21 3.214 -1.105 -4.509 1.00 0.00 H new ATOM 0 HA THR A 21 1.137 -1.958 -6.491 1.00 0.00 H new ATOM 0 HB THR A 21 -0.187 -2.530 -4.504 1.00 0.00 H new ATOM 0 HG1 THR A 21 1.247 -2.347 -2.446 1.00 0.00 H new ATOM 0 HG21 THR A 21 1.268 -4.307 -3.577 1.00 0.00 H new ATOM 0 HG22 THR A 21 1.440 -4.197 -5.345 1.00 0.00 H new ATOM 0 HG23 THR A 21 2.693 -3.511 -4.285 1.00 0.00 H new ATOM 294 N CYS A 22 1.404 0.863 -5.029 1.00 0.00 N ATOM 295 CA CYS A 22 0.844 2.247 -4.952 1.00 0.00 C ATOM 296 C CYS A 22 1.981 3.255 -5.090 1.00 0.00 C ATOM 297 O CYS A 22 3.121 2.901 -5.315 1.00 0.00 O ATOM 298 CB CYS A 22 0.148 2.498 -3.603 1.00 0.00 C ATOM 299 SG CYS A 22 -0.268 0.939 -2.787 1.00 0.00 S ATOM 0 H CYS A 22 2.362 0.770 -4.692 1.00 0.00 H new ATOM 0 HA CYS A 22 0.115 2.358 -5.755 1.00 0.00 H new ATOM 0 HB2 CYS A 22 0.800 3.087 -2.958 1.00 0.00 H new ATOM 0 HB3 CYS A 22 -0.758 3.083 -3.761 1.00 0.00 H new ATOM 304 N THR A 23 1.675 4.510 -4.926 1.00 0.00 N ATOM 305 CA THR A 23 2.725 5.560 -5.011 1.00 0.00 C ATOM 306 C THR A 23 2.832 6.260 -3.657 1.00 0.00 C ATOM 307 O THR A 23 3.724 7.045 -3.409 1.00 0.00 O ATOM 308 CB THR A 23 2.336 6.577 -6.081 1.00 0.00 C ATOM 309 OG1 THR A 23 2.119 5.903 -7.312 1.00 0.00 O ATOM 310 CG2 THR A 23 3.454 7.607 -6.250 1.00 0.00 C ATOM 0 H THR A 23 0.735 4.856 -4.735 1.00 0.00 H new ATOM 0 HA THR A 23 3.683 5.110 -5.272 1.00 0.00 H new ATOM 0 HB THR A 23 1.423 7.089 -5.778 1.00 0.00 H new ATOM 0 HG1 THR A 23 1.867 6.553 -8.001 1.00 0.00 H new ATOM 0 HG21 THR A 23 3.170 8.330 -7.015 1.00 0.00 H new ATOM 0 HG22 THR A 23 3.618 8.124 -5.305 1.00 0.00 H new ATOM 0 HG23 THR A 23 4.372 7.102 -6.551 1.00 0.00 H new ATOM 318 N LYS A 24 1.914 5.970 -2.787 1.00 0.00 N ATOM 319 CA LYS A 24 1.914 6.594 -1.432 1.00 0.00 C ATOM 320 C LYS A 24 1.210 5.652 -0.446 1.00 0.00 C ATOM 321 O LYS A 24 0.594 4.685 -0.850 1.00 0.00 O ATOM 322 CB LYS A 24 1.157 7.934 -1.479 1.00 0.00 C ATOM 323 CG LYS A 24 0.244 7.981 -2.709 1.00 0.00 C ATOM 324 CD LYS A 24 -1.022 8.778 -2.382 1.00 0.00 C ATOM 325 CE LYS A 24 -1.973 7.913 -1.550 1.00 0.00 C ATOM 326 NZ LYS A 24 -1.591 7.998 -0.111 1.00 0.00 N ATOM 0 H LYS A 24 1.149 5.317 -2.955 1.00 0.00 H new ATOM 0 HA LYS A 24 2.941 6.769 -1.112 1.00 0.00 H new ATOM 0 HB2 LYS A 24 0.565 8.058 -0.572 1.00 0.00 H new ATOM 0 HB3 LYS A 24 1.867 8.761 -1.512 1.00 0.00 H new ATOM 0 HG2 LYS A 24 0.769 8.441 -3.546 1.00 0.00 H new ATOM 0 HG3 LYS A 24 -0.021 6.969 -3.016 1.00 0.00 H new ATOM 0 HD2 LYS A 24 -0.762 9.683 -1.832 1.00 0.00 H new ATOM 0 HD3 LYS A 24 -1.513 9.094 -3.302 1.00 0.00 H new ATOM 0 HE2 LYS A 24 -3.001 8.250 -1.685 1.00 0.00 H new ATOM 0 HE3 LYS A 24 -1.930 6.878 -1.888 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 -2.438 7.876 0.481 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 -0.903 7.250 0.110 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 -1.166 8.927 0.081 1.00 0.00 H new ATOM 340 N PRO A 25 1.303 5.977 0.820 1.00 0.00 N ATOM 341 CA PRO A 25 0.664 5.194 1.893 1.00 0.00 C ATOM 342 C PRO A 25 -0.825 5.404 1.865 1.00 0.00 C ATOM 343 O PRO A 25 -1.355 6.353 2.405 1.00 0.00 O ATOM 344 CB PRO A 25 1.293 5.739 3.177 1.00 0.00 C ATOM 345 CG PRO A 25 1.831 7.145 2.829 1.00 0.00 C ATOM 346 CD PRO A 25 2.048 7.161 1.303 1.00 0.00 C ATOM 0 HA PRO A 25 0.816 4.119 1.796 1.00 0.00 H new ATOM 0 HB2 PRO A 25 0.557 5.791 3.979 1.00 0.00 H new ATOM 0 HB3 PRO A 25 2.097 5.089 3.523 1.00 0.00 H new ATOM 0 HG2 PRO A 25 1.123 7.917 3.129 1.00 0.00 H new ATOM 0 HG3 PRO A 25 2.764 7.346 3.356 1.00 0.00 H new ATOM 0 HD2 PRO A 25 1.669 8.080 0.856 1.00 0.00 H new ATOM 0 HD3 PRO A 25 3.106 7.097 1.050 1.00 0.00 H new ATOM 354 N CYS A 26 -1.493 4.484 1.244 1.00 0.00 N ATOM 355 CA CYS A 26 -2.957 4.529 1.173 1.00 0.00 C ATOM 356 C CYS A 26 -3.466 4.653 2.610 1.00 0.00 C ATOM 357 O CYS A 26 -2.726 4.990 3.511 1.00 0.00 O ATOM 358 CB CYS A 26 -3.438 3.209 0.562 1.00 0.00 C ATOM 359 SG CYS A 26 -3.208 3.231 -1.249 1.00 0.00 S ATOM 0 H CYS A 26 -1.068 3.685 0.773 1.00 0.00 H new ATOM 0 HA CYS A 26 -3.318 5.361 0.569 1.00 0.00 H new ATOM 0 HB2 CYS A 26 -2.885 2.376 0.996 1.00 0.00 H new ATOM 0 HB3 CYS A 26 -4.490 3.052 0.800 1.00 0.00 H new ATOM 364 N SER A 27 -4.695 4.360 2.868 1.00 0.00 N ATOM 365 CA SER A 27 -5.157 4.458 4.275 1.00 0.00 C ATOM 366 C SER A 27 -4.786 3.173 5.022 1.00 0.00 C ATOM 367 O SER A 27 -5.419 2.822 5.998 1.00 0.00 O ATOM 368 CB SER A 27 -6.672 4.655 4.315 1.00 0.00 C ATOM 369 OG SER A 27 -7.307 3.388 4.435 1.00 0.00 O ATOM 0 H SER A 27 -5.393 4.062 2.186 1.00 0.00 H new ATOM 0 HA SER A 27 -4.675 5.311 4.753 1.00 0.00 H new ATOM 0 HB2 SER A 27 -6.945 5.293 5.156 1.00 0.00 H new ATOM 0 HB3 SER A 27 -7.009 5.159 3.409 1.00 0.00 H new ATOM 0 HG SER A 27 -7.049 2.972 5.284 1.00 0.00 H new ATOM 375 N CYS A 28 -3.786 2.440 4.574 1.00 0.00 N ATOM 376 CA CYS A 28 -3.459 1.170 5.304 1.00 0.00 C ATOM 377 C CYS A 28 -1.979 0.798 5.206 1.00 0.00 C ATOM 378 O CYS A 28 -1.481 0.051 6.024 1.00 0.00 O ATOM 379 CB CYS A 28 -4.269 0.036 4.699 1.00 0.00 C ATOM 380 SG CYS A 28 -4.373 0.297 2.920 1.00 0.00 S ATOM 0 H CYS A 28 -3.203 2.656 3.765 1.00 0.00 H new ATOM 0 HA CYS A 28 -3.699 1.329 6.355 1.00 0.00 H new ATOM 0 HB2 CYS A 28 -3.798 -0.923 4.915 1.00 0.00 H new ATOM 0 HB3 CYS A 28 -5.267 0.007 5.137 1.00 0.00 H new ATOM 385 N CYS A 29 -1.269 1.274 4.222 1.00 0.00 N ATOM 386 CA CYS A 29 0.149 0.914 4.105 1.00 0.00 C ATOM 387 C CYS A 29 0.892 1.420 5.379 1.00 0.00 C ATOM 388 O CYS A 29 0.318 1.369 6.447 1.00 0.00 O ATOM 389 CB CYS A 29 0.669 1.543 2.828 1.00 0.00 C ATOM 390 SG CYS A 29 -0.516 1.424 1.455 1.00 0.00 S ATOM 0 H CYS A 29 -1.621 1.899 3.497 1.00 0.00 H new ATOM 0 HA CYS A 29 0.309 -0.163 4.046 1.00 0.00 H new ATOM 0 HB2 CYS A 29 0.901 2.592 3.013 1.00 0.00 H new ATOM 0 HB3 CYS A 29 1.601 1.056 2.541 1.00 0.00 H new ATOM 395 N PRO A 30 2.133 1.886 5.288 1.00 0.00 N ATOM 396 CA PRO A 30 2.851 2.354 6.490 1.00 0.00 C ATOM 397 C PRO A 30 2.305 3.706 6.958 1.00 0.00 C ATOM 398 O PRO A 30 1.976 4.565 6.165 1.00 0.00 O ATOM 399 CB PRO A 30 4.305 2.471 6.025 1.00 0.00 C ATOM 400 CG PRO A 30 4.252 2.607 4.490 1.00 0.00 C ATOM 401 CD PRO A 30 2.932 2.006 4.045 1.00 0.00 C ATOM 0 HA PRO A 30 2.739 1.682 7.341 1.00 0.00 H new ATOM 0 HB2 PRO A 30 4.790 3.336 6.477 1.00 0.00 H new ATOM 0 HB3 PRO A 30 4.880 1.593 6.319 1.00 0.00 H new ATOM 0 HG2 PRO A 30 4.321 3.653 4.191 1.00 0.00 H new ATOM 0 HG3 PRO A 30 5.090 2.087 4.026 1.00 0.00 H new ATOM 0 HD2 PRO A 30 2.434 2.643 3.314 1.00 0.00 H new ATOM 0 HD3 PRO A 30 3.079 1.034 3.573 1.00 0.00 H new ATOM 409 N LYS A 31 2.204 3.891 8.245 1.00 0.00 N ATOM 410 CA LYS A 31 1.678 5.176 8.782 1.00 0.00 C ATOM 411 C LYS A 31 2.834 5.993 9.364 1.00 0.00 C ATOM 412 O LYS A 31 3.605 5.433 10.125 1.00 0.00 O ATOM 413 CB LYS A 31 0.651 4.879 9.879 1.00 0.00 C ATOM 414 CG LYS A 31 0.242 6.181 10.572 1.00 0.00 C ATOM 415 CD LYS A 31 0.308 5.997 12.091 1.00 0.00 C ATOM 416 CE LYS A 31 -1.107 6.040 12.675 1.00 0.00 C ATOM 417 NZ LYS A 31 -1.155 5.239 13.932 1.00 0.00 N ATOM 418 OXT LYS A 31 2.929 7.165 9.038 1.00 0.00 O ATOM 0 H LYS A 31 2.465 3.203 8.951 1.00 0.00 H new ATOM 0 HA LYS A 31 1.202 5.744 7.983 1.00 0.00 H new ATOM 0 HB2 LYS A 31 -0.225 4.395 9.448 1.00 0.00 H new ATOM 0 HB3 LYS A 31 1.073 4.186 10.607 1.00 0.00 H new ATOM 0 HG2 LYS A 31 0.903 6.992 10.265 1.00 0.00 H new ATOM 0 HG3 LYS A 31 -0.768 6.462 10.273 1.00 0.00 H new ATOM 0 HD2 LYS A 31 0.783 5.046 12.332 1.00 0.00 H new ATOM 0 HD3 LYS A 31 0.920 6.781 12.536 1.00 0.00 H new ATOM 0 HE2 LYS A 31 -1.396 7.071 12.878 1.00 0.00 H new ATOM 0 HE3 LYS A 31 -1.821 5.645 11.953 1.00 0.00 H new ATOM 0 HZ1 LYS A 31 -2.117 5.270 14.327 1.00 0.00 H new ATOM 0 HZ2 LYS A 31 -0.897 4.253 13.725 1.00 0.00 H new ATOM 0 HZ3 LYS A 31 -0.485 5.635 14.622 1.00 0.00 H new TER 432 LYS A 31 HETATM 433 CD CD A 101 0.895 0.781 -0.548 1.00 0.00 CD HETATM 434 CD CD A 102 -2.262 -0.382 1.722 1.00 0.00 CD HETATM 435 CD CD A 106 -2.702 0.918 -2.201 1.00 0.00 CD