USER MOD reduce.3.24.130724 H: found=0, std=0, add=179, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 179 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 Set 1.1: A 9 SER OG : rot -115:sc= -0.224 USER MOD Set 1.2: A 12 MET CE :methyl -169:sc= -0.293 (180deg=-0.244) USER MOD Single : A 1 CYS N :NH3+ -132:sc= 1.11 (180deg=0.27) USER MOD Single : A 2 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 4 LYS NZ :NH3+ -151:sc= -0.167 (180deg=-0.835) USER MOD Single : A 7 LYS NZ :NH3+ 175:sc= 0 (180deg=-0.0176) USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD Single : A 17 THR OG1 : rot 160:sc= -0.186! USER MOD Single : A 19 SER OG : rot -126:sc= -2.89! USER MOD Single : A 22 SER OG : rot 180:sc= 0 USER MOD Single : A 24 LYS NZ :NH3+ -169:sc= -0.393 (180deg=-0.865) USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 1 1.677 -0.060 -9.501 1.00 0.00 N ATOM 2 CA CYS A 1 1.787 -0.126 -8.058 1.00 0.00 C ATOM 3 C CYS A 1 2.271 1.213 -7.518 1.00 0.00 C ATOM 4 O CYS A 1 2.563 2.104 -8.313 1.00 0.00 O ATOM 5 CB CYS A 1 2.750 -1.245 -7.671 1.00 0.00 C ATOM 6 SG CYS A 1 4.127 -1.461 -8.826 1.00 0.00 S ATOM 0 H1 CYS A 1 0.757 -0.443 -9.797 1.00 0.00 H new ATOM 0 H2 CYS A 1 1.755 0.930 -9.810 1.00 0.00 H new ATOM 0 H3 CYS A 1 2.440 -0.619 -9.933 1.00 0.00 H new ATOM 0 HA CYS A 1 0.810 -0.340 -7.624 1.00 0.00 H new ATOM 0 HB2 CYS A 1 3.150 -1.039 -6.678 1.00 0.00 H new ATOM 0 HB3 CYS A 1 2.195 -2.181 -7.603 1.00 0.00 H new ATOM 13 N LYS A 2 2.345 1.329 -6.200 1.00 0.00 N ATOM 14 CA LYS A 2 2.795 2.565 -5.582 1.00 0.00 C ATOM 15 C LYS A 2 4.027 2.281 -4.720 1.00 0.00 C ATOM 16 O LYS A 2 4.238 1.149 -4.287 1.00 0.00 O ATOM 17 CB LYS A 2 1.648 3.229 -4.816 1.00 0.00 C ATOM 18 CG LYS A 2 1.462 4.681 -5.257 1.00 0.00 C ATOM 19 CD LYS A 2 0.740 4.757 -6.604 1.00 0.00 C ATOM 20 CE LYS A 2 0.640 6.203 -7.092 1.00 0.00 C ATOM 21 NZ LYS A 2 -0.261 6.295 -8.262 1.00 0.00 N ATOM 0 H LYS A 2 2.101 0.588 -5.543 1.00 0.00 H new ATOM 0 HA LYS A 2 3.098 3.284 -6.344 1.00 0.00 H new ATOM 0 HB2 LYS A 2 0.725 2.674 -4.983 1.00 0.00 H new ATOM 0 HB3 LYS A 2 1.852 3.194 -3.746 1.00 0.00 H new ATOM 0 HG2 LYS A 2 0.891 5.223 -4.503 1.00 0.00 H new ATOM 0 HG3 LYS A 2 2.434 5.169 -5.333 1.00 0.00 H new ATOM 0 HD2 LYS A 2 1.274 4.157 -7.341 1.00 0.00 H new ATOM 0 HD3 LYS A 2 -0.259 4.331 -6.510 1.00 0.00 H new ATOM 0 HE2 LYS A 2 0.268 6.839 -6.289 1.00 0.00 H new ATOM 0 HE3 LYS A 2 1.630 6.572 -7.359 1.00 0.00 H new ATOM 0 HZ1 LYS A 2 -0.317 7.284 -8.580 1.00 0.00 H new ATOM 0 HZ2 LYS A 2 0.110 5.704 -9.033 1.00 0.00 H new ATOM 0 HZ3 LYS A 2 -1.210 5.962 -7.996 1.00 0.00 H new ATOM 35 N GLY A 3 4.808 3.328 -4.498 1.00 0.00 N ATOM 36 CA GLY A 3 6.013 3.205 -3.696 1.00 0.00 C ATOM 37 C GLY A 3 5.671 3.016 -2.217 1.00 0.00 C ATOM 38 O GLY A 3 4.840 3.741 -1.671 1.00 0.00 O ATOM 0 H GLY A 3 4.630 4.265 -4.859 1.00 0.00 H new ATOM 0 HA2 GLY A 3 6.603 2.359 -4.047 1.00 0.00 H new ATOM 0 HA3 GLY A 3 6.629 4.096 -3.819 1.00 0.00 H new ATOM 42 N LYS A 4 6.328 2.039 -1.610 1.00 0.00 N ATOM 43 CA LYS A 4 6.103 1.745 -0.205 1.00 0.00 C ATOM 44 C LYS A 4 5.949 3.057 0.566 1.00 0.00 C ATOM 45 O LYS A 4 6.811 3.931 0.491 1.00 0.00 O ATOM 46 CB LYS A 4 7.211 0.840 0.336 1.00 0.00 C ATOM 47 CG LYS A 4 8.593 1.410 0.013 1.00 0.00 C ATOM 48 CD LYS A 4 9.224 2.055 1.249 1.00 0.00 C ATOM 49 CE LYS A 4 10.751 1.986 1.185 1.00 0.00 C ATOM 50 NZ LYS A 4 11.208 0.579 1.211 1.00 0.00 N ATOM 0 H LYS A 4 7.017 1.440 -2.066 1.00 0.00 H new ATOM 0 HA LYS A 4 5.176 1.187 -0.075 1.00 0.00 H new ATOM 0 HB2 LYS A 4 7.102 0.731 1.415 1.00 0.00 H new ATOM 0 HB3 LYS A 4 7.115 -0.156 -0.096 1.00 0.00 H new ATOM 0 HG2 LYS A 4 9.240 0.615 -0.357 1.00 0.00 H new ATOM 0 HG3 LYS A 4 8.508 2.149 -0.784 1.00 0.00 H new ATOM 0 HD2 LYS A 4 8.906 3.095 1.323 1.00 0.00 H new ATOM 0 HD3 LYS A 4 8.871 1.549 2.148 1.00 0.00 H new ATOM 0 HE2 LYS A 4 11.105 2.473 0.276 1.00 0.00 H new ATOM 0 HE3 LYS A 4 11.181 2.530 2.026 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 12.150 0.528 1.648 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 10.539 0.007 1.764 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 11.257 0.212 0.239 1.00 0.00 H new ATOM 64 N GLY A 5 4.845 3.153 1.293 1.00 0.00 N ATOM 65 CA GLY A 5 4.566 4.343 2.078 1.00 0.00 C ATOM 66 C GLY A 5 3.643 5.298 1.319 1.00 0.00 C ATOM 67 O GLY A 5 3.489 6.456 1.704 1.00 0.00 O ATOM 0 H GLY A 5 4.133 2.425 1.355 1.00 0.00 H new ATOM 0 HA2 GLY A 5 4.103 4.059 3.023 1.00 0.00 H new ATOM 0 HA3 GLY A 5 5.500 4.850 2.320 1.00 0.00 H new ATOM 71 N ALA A 6 3.053 4.776 0.253 1.00 0.00 N ATOM 72 CA ALA A 6 2.149 5.568 -0.564 1.00 0.00 C ATOM 73 C ALA A 6 0.704 5.230 -0.192 1.00 0.00 C ATOM 74 O ALA A 6 0.367 4.064 0.008 1.00 0.00 O ATOM 75 CB ALA A 6 2.444 5.314 -2.044 1.00 0.00 C ATOM 0 H ALA A 6 3.183 3.815 -0.063 1.00 0.00 H new ATOM 0 HA ALA A 6 2.297 6.632 -0.379 1.00 0.00 H new ATOM 0 HB1 ALA A 6 1.766 5.908 -2.657 1.00 0.00 H new ATOM 0 HB2 ALA A 6 3.474 5.597 -2.263 1.00 0.00 H new ATOM 0 HB3 ALA A 6 2.303 4.256 -2.267 1.00 0.00 H new ATOM 81 N LYS A 7 -0.111 6.271 -0.110 1.00 0.00 N ATOM 82 CA LYS A 7 -1.512 6.100 0.235 1.00 0.00 C ATOM 83 C LYS A 7 -2.118 5.001 -0.640 1.00 0.00 C ATOM 84 O LYS A 7 -2.069 5.082 -1.866 1.00 0.00 O ATOM 85 CB LYS A 7 -2.254 7.435 0.146 1.00 0.00 C ATOM 86 CG LYS A 7 -2.372 7.900 -1.307 1.00 0.00 C ATOM 87 CD LYS A 7 -1.964 9.368 -1.448 1.00 0.00 C ATOM 88 CE LYS A 7 -3.147 10.295 -1.168 1.00 0.00 C ATOM 89 NZ LYS A 7 -3.206 10.640 0.270 1.00 0.00 N ATOM 0 H LYS A 7 0.172 7.237 -0.277 1.00 0.00 H new ATOM 0 HA LYS A 7 -1.611 5.775 1.271 1.00 0.00 H new ATOM 0 HB2 LYS A 7 -3.248 7.332 0.581 1.00 0.00 H new ATOM 0 HB3 LYS A 7 -1.726 8.188 0.731 1.00 0.00 H new ATOM 0 HG2 LYS A 7 -1.740 7.281 -1.943 1.00 0.00 H new ATOM 0 HG3 LYS A 7 -3.398 7.769 -1.652 1.00 0.00 H new ATOM 0 HD2 LYS A 7 -1.151 9.591 -0.757 1.00 0.00 H new ATOM 0 HD3 LYS A 7 -1.586 9.549 -2.454 1.00 0.00 H new ATOM 0 HE2 LYS A 7 -3.053 11.204 -1.763 1.00 0.00 H new ATOM 0 HE3 LYS A 7 -4.076 9.811 -1.470 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 -3.962 11.336 0.429 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 -3.402 9.783 0.825 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 -2.295 11.044 0.568 1.00 0.00 H new ATOM 103 N CYS A 8 -2.674 3.998 0.025 1.00 0.00 N ATOM 104 CA CYS A 8 -3.288 2.884 -0.677 1.00 0.00 C ATOM 105 C CYS A 8 -4.610 2.549 0.016 1.00 0.00 C ATOM 106 O CYS A 8 -4.908 3.083 1.083 1.00 0.00 O ATOM 107 CB CYS A 8 -2.355 1.673 -0.742 1.00 0.00 C ATOM 108 SG CYS A 8 -1.433 1.331 0.801 1.00 0.00 S ATOM 0 H CYS A 8 -2.712 3.934 1.042 1.00 0.00 H new ATOM 0 HA CYS A 8 -3.483 3.166 -1.712 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -2.943 0.792 -1.000 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -1.639 1.826 -1.550 1.00 0.00 H new ATOM 113 N SER A 9 -5.368 1.668 -0.619 1.00 0.00 N ATOM 114 CA SER A 9 -6.651 1.255 -0.077 1.00 0.00 C ATOM 115 C SER A 9 -6.444 0.207 1.017 1.00 0.00 C ATOM 116 O SER A 9 -5.321 -0.233 1.256 1.00 0.00 O ATOM 117 CB SER A 9 -7.562 0.703 -1.175 1.00 0.00 C ATOM 118 OG SER A 9 -8.363 1.724 -1.767 1.00 0.00 O ATOM 0 H SER A 9 -5.118 1.228 -1.505 1.00 0.00 H new ATOM 0 HA SER A 9 -7.137 2.130 0.354 1.00 0.00 H new ATOM 0 HB2 SER A 9 -6.955 0.226 -1.945 1.00 0.00 H new ATOM 0 HB3 SER A 9 -8.209 -0.068 -0.756 1.00 0.00 H new ATOM 0 HG SER A 9 -9.308 1.552 -1.573 1.00 0.00 H new ATOM 124 N ARG A 10 -7.547 -0.164 1.654 1.00 0.00 N ATOM 125 CA ARG A 10 -7.500 -1.152 2.718 1.00 0.00 C ATOM 126 C ARG A 10 -6.505 -2.261 2.368 1.00 0.00 C ATOM 127 O ARG A 10 -5.568 -2.519 3.122 1.00 0.00 O ATOM 128 CB ARG A 10 -8.879 -1.771 2.956 1.00 0.00 C ATOM 129 CG ARG A 10 -9.407 -1.412 4.346 1.00 0.00 C ATOM 130 CD ARG A 10 -8.984 -2.457 5.380 1.00 0.00 C ATOM 131 NE ARG A 10 -7.793 -1.985 6.119 1.00 0.00 N ATOM 132 CZ ARG A 10 -7.344 -2.539 7.253 1.00 0.00 C ATOM 133 NH1 ARG A 10 -7.985 -3.588 7.786 1.00 0.00 N ATOM 134 NH2 ARG A 10 -6.254 -2.045 7.856 1.00 0.00 N ATOM 0 H ARG A 10 -8.477 0.202 1.453 1.00 0.00 H new ATOM 0 HA ARG A 10 -7.180 -0.645 3.628 1.00 0.00 H new ATOM 0 HB2 ARG A 10 -9.576 -1.419 2.196 1.00 0.00 H new ATOM 0 HB3 ARG A 10 -8.818 -2.855 2.855 1.00 0.00 H new ATOM 0 HG2 ARG A 10 -9.031 -0.432 4.640 1.00 0.00 H new ATOM 0 HG3 ARG A 10 -10.494 -1.341 4.319 1.00 0.00 H new ATOM 0 HD2 ARG A 10 -9.802 -2.645 6.075 1.00 0.00 H new ATOM 0 HD3 ARG A 10 -8.763 -3.402 4.884 1.00 0.00 H new ATOM 0 HE ARG A 10 -7.281 -1.187 5.741 1.00 0.00 H new ATOM 0 HH11 ARG A 10 -8.815 -3.965 7.328 1.00 0.00 H new ATOM 0 HH12 ARG A 10 -7.643 -4.010 8.649 1.00 0.00 H new ATOM 0 HH21 ARG A 10 -5.765 -1.246 7.452 1.00 0.00 H new ATOM 0 HH22 ARG A 10 -5.913 -2.468 8.719 1.00 0.00 H new ATOM 148 N LEU A 11 -6.743 -2.887 1.225 1.00 0.00 N ATOM 149 CA LEU A 11 -5.880 -3.962 0.766 1.00 0.00 C ATOM 150 C LEU A 11 -6.257 -4.337 -0.668 1.00 0.00 C ATOM 151 O LEU A 11 -7.038 -5.262 -0.887 1.00 0.00 O ATOM 152 CB LEU A 11 -5.927 -5.140 1.743 1.00 0.00 C ATOM 153 CG LEU A 11 -4.591 -5.828 2.027 1.00 0.00 C ATOM 154 CD1 LEU A 11 -4.611 -6.523 3.390 1.00 0.00 C ATOM 155 CD2 LEU A 11 -4.218 -6.791 0.898 1.00 0.00 C ATOM 0 H LEU A 11 -7.522 -2.670 0.603 1.00 0.00 H new ATOM 0 HA LEU A 11 -4.841 -3.634 0.746 1.00 0.00 H new ATOM 0 HB2 LEU A 11 -6.339 -4.787 2.688 1.00 0.00 H new ATOM 0 HB3 LEU A 11 -6.620 -5.884 1.351 1.00 0.00 H new ATOM 0 HG LEU A 11 -3.815 -5.063 2.067 1.00 0.00 H new ATOM 0 HD11 LEU A 11 -3.649 -7.004 3.567 1.00 0.00 H new ATOM 0 HD12 LEU A 11 -4.798 -5.786 4.171 1.00 0.00 H new ATOM 0 HD13 LEU A 11 -5.401 -7.274 3.404 1.00 0.00 H new ATOM 0 HD21 LEU A 11 -3.264 -7.266 1.126 1.00 0.00 H new ATOM 0 HD22 LEU A 11 -4.990 -7.554 0.801 1.00 0.00 H new ATOM 0 HD23 LEU A 11 -4.134 -6.239 -0.038 1.00 0.00 H new ATOM 167 N MET A 12 -5.685 -3.599 -1.608 1.00 0.00 N ATOM 168 CA MET A 12 -5.952 -3.843 -3.016 1.00 0.00 C ATOM 169 C MET A 12 -4.663 -4.183 -3.767 1.00 0.00 C ATOM 170 O MET A 12 -4.611 -4.089 -4.993 1.00 0.00 O ATOM 171 CB MET A 12 -6.591 -2.599 -3.637 1.00 0.00 C ATOM 172 CG MET A 12 -8.033 -2.426 -3.154 1.00 0.00 C ATOM 173 SD MET A 12 -9.046 -1.784 -4.475 1.00 0.00 S ATOM 174 CE MET A 12 -9.362 -0.140 -3.854 1.00 0.00 C ATOM 0 H MET A 12 -5.038 -2.832 -1.423 1.00 0.00 H new ATOM 0 HA MET A 12 -6.632 -4.691 -3.096 1.00 0.00 H new ATOM 0 HB2 MET A 12 -6.007 -1.716 -3.375 1.00 0.00 H new ATOM 0 HB3 MET A 12 -6.575 -2.681 -4.724 1.00 0.00 H new ATOM 0 HG2 MET A 12 -8.428 -3.383 -2.814 1.00 0.00 H new ATOM 0 HG3 MET A 12 -8.061 -1.748 -2.301 1.00 0.00 H new ATOM 0 HE1 MET A 12 -10.137 0.334 -4.456 1.00 0.00 H new ATOM 0 HE2 MET A 12 -9.694 -0.200 -2.818 1.00 0.00 H new ATOM 0 HE3 MET A 12 -8.448 0.451 -3.908 1.00 0.00 H new ATOM 184 N TYR A 13 -3.654 -4.572 -3.001 1.00 0.00 N ATOM 185 CA TYR A 13 -2.368 -4.927 -3.579 1.00 0.00 C ATOM 186 C TYR A 13 -2.007 -3.986 -4.730 1.00 0.00 C ATOM 187 O TYR A 13 -2.077 -4.371 -5.896 1.00 0.00 O ATOM 188 CB TYR A 13 -2.531 -6.346 -4.127 1.00 0.00 C ATOM 189 CG TYR A 13 -2.587 -7.427 -3.047 1.00 0.00 C ATOM 190 CD1 TYR A 13 -1.461 -7.720 -2.304 1.00 0.00 C ATOM 191 CD2 TYR A 13 -3.763 -8.112 -2.816 1.00 0.00 C ATOM 192 CE1 TYR A 13 -1.514 -8.739 -1.287 1.00 0.00 C ATOM 193 CE2 TYR A 13 -3.816 -9.130 -1.798 1.00 0.00 C ATOM 194 CZ TYR A 13 -2.688 -9.393 -1.084 1.00 0.00 C ATOM 195 OH TYR A 13 -2.738 -10.355 -0.124 1.00 0.00 O ATOM 0 H TYR A 13 -3.701 -4.649 -1.985 1.00 0.00 H new ATOM 0 HA TYR A 13 -1.577 -4.855 -2.832 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -3.444 -6.393 -4.721 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -1.701 -6.562 -4.800 1.00 0.00 H new ATOM 0 HD1 TYR A 13 -0.540 -7.185 -2.485 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -4.644 -7.885 -3.399 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -0.640 -8.978 -0.699 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -4.730 -9.672 -1.606 1.00 0.00 H new ATOM 0 HH TYR A 13 -3.640 -10.736 -0.090 1.00 0.00 H new ATOM 205 N ASP A 14 -1.627 -2.771 -4.362 1.00 0.00 N ATOM 206 CA ASP A 14 -1.254 -1.773 -5.349 1.00 0.00 C ATOM 207 C ASP A 14 0.132 -1.221 -5.011 1.00 0.00 C ATOM 208 O ASP A 14 0.507 -0.146 -5.476 1.00 0.00 O ATOM 209 CB ASP A 14 -2.241 -0.603 -5.351 1.00 0.00 C ATOM 210 CG ASP A 14 -1.920 0.515 -4.357 1.00 0.00 C ATOM 211 OD1 ASP A 14 -1.376 0.181 -3.283 1.00 0.00 O ATOM 212 OD2 ASP A 14 -2.225 1.679 -4.695 1.00 0.00 O ATOM 0 H ASP A 14 -1.570 -2.456 -3.394 1.00 0.00 H new ATOM 0 HA ASP A 14 -1.259 -2.250 -6.329 1.00 0.00 H new ATOM 0 HB2 ASP A 14 -2.276 -0.178 -6.354 1.00 0.00 H new ATOM 0 HB3 ASP A 14 -3.237 -0.987 -5.133 1.00 0.00 H new ATOM 217 N CYS A 15 0.857 -1.982 -4.203 1.00 0.00 N ATOM 218 CA CYS A 15 2.193 -1.583 -3.797 1.00 0.00 C ATOM 219 C CYS A 15 3.203 -2.293 -4.701 1.00 0.00 C ATOM 220 O CYS A 15 2.938 -3.392 -5.189 1.00 0.00 O ATOM 221 CB CYS A 15 2.446 -1.876 -2.317 1.00 0.00 C ATOM 222 SG CYS A 15 1.041 -1.496 -1.209 1.00 0.00 S ATOM 0 H CYS A 15 0.543 -2.873 -3.819 1.00 0.00 H new ATOM 0 HA CYS A 15 2.303 -0.504 -3.910 1.00 0.00 H new ATOM 0 HB2 CYS A 15 2.702 -2.930 -2.208 1.00 0.00 H new ATOM 0 HB3 CYS A 15 3.313 -1.302 -1.991 1.00 0.00 H new ATOM 227 N CYS A 16 4.338 -1.639 -4.896 1.00 0.00 N ATOM 228 CA CYS A 16 5.388 -2.195 -5.733 1.00 0.00 C ATOM 229 C CYS A 16 6.242 -3.129 -4.873 1.00 0.00 C ATOM 230 O CYS A 16 6.948 -3.989 -5.398 1.00 0.00 O ATOM 231 CB CYS A 16 6.227 -1.099 -6.391 1.00 0.00 C ATOM 232 SG CYS A 16 5.628 -0.556 -8.033 1.00 0.00 S ATOM 0 H CYS A 16 4.554 -0.729 -4.489 1.00 0.00 H new ATOM 0 HA CYS A 16 4.943 -2.761 -6.552 1.00 0.00 H new ATOM 0 HB2 CYS A 16 6.256 -0.235 -5.727 1.00 0.00 H new ATOM 0 HB3 CYS A 16 7.251 -1.457 -6.494 1.00 0.00 H new ATOM 237 N THR A 17 6.150 -2.928 -3.567 1.00 0.00 N ATOM 238 CA THR A 17 6.906 -3.742 -2.629 1.00 0.00 C ATOM 239 C THR A 17 6.060 -4.919 -2.141 1.00 0.00 C ATOM 240 O THR A 17 6.349 -6.071 -2.462 1.00 0.00 O ATOM 241 CB THR A 17 7.391 -2.832 -1.499 1.00 0.00 C ATOM 242 OG1 THR A 17 6.209 -2.531 -0.764 1.00 0.00 O ATOM 243 CG2 THR A 17 7.871 -1.471 -2.007 1.00 0.00 C ATOM 0 H THR A 17 5.564 -2.214 -3.136 1.00 0.00 H new ATOM 0 HA THR A 17 7.779 -4.187 -3.106 1.00 0.00 H new ATOM 0 HB THR A 17 8.201 -3.324 -0.960 1.00 0.00 H new ATOM 0 HG1 THR A 17 6.452 -2.230 0.137 1.00 0.00 H new ATOM 0 HG21 THR A 17 8.204 -0.865 -1.164 1.00 0.00 H new ATOM 0 HG22 THR A 17 8.699 -1.613 -2.701 1.00 0.00 H new ATOM 0 HG23 THR A 17 7.052 -0.964 -2.518 1.00 0.00 H new ATOM 251 N GLY A 18 5.031 -4.589 -1.375 1.00 0.00 N ATOM 252 CA GLY A 18 4.140 -5.605 -0.839 1.00 0.00 C ATOM 253 C GLY A 18 2.678 -5.173 -0.964 1.00 0.00 C ATOM 254 O GLY A 18 2.158 -5.045 -2.070 1.00 0.00 O ATOM 0 H GLY A 18 4.794 -3.632 -1.112 1.00 0.00 H new ATOM 0 HA2 GLY A 18 4.292 -6.544 -1.371 1.00 0.00 H new ATOM 0 HA3 GLY A 18 4.380 -5.789 0.208 1.00 0.00 H new ATOM 258 N SER A 19 2.057 -4.960 0.187 1.00 0.00 N ATOM 259 CA SER A 19 0.665 -4.546 0.219 1.00 0.00 C ATOM 260 C SER A 19 0.508 -3.308 1.105 1.00 0.00 C ATOM 261 O SER A 19 1.492 -2.786 1.628 1.00 0.00 O ATOM 262 CB SER A 19 -0.235 -5.676 0.723 1.00 0.00 C ATOM 263 OG SER A 19 -0.360 -6.726 -0.232 1.00 0.00 O ATOM 0 H SER A 19 2.492 -5.066 1.103 1.00 0.00 H new ATOM 0 HA SER A 19 0.358 -4.300 -0.798 1.00 0.00 H new ATOM 0 HB2 SER A 19 0.172 -6.077 1.651 1.00 0.00 H new ATOM 0 HB3 SER A 19 -1.223 -5.277 0.954 1.00 0.00 H new ATOM 0 HG SER A 19 -1.309 -6.896 -0.409 1.00 0.00 H new ATOM 269 N CYS A 20 -0.736 -2.873 1.246 1.00 0.00 N ATOM 270 CA CYS A 20 -1.033 -1.707 2.059 1.00 0.00 C ATOM 271 C CYS A 20 -0.710 -2.042 3.517 1.00 0.00 C ATOM 272 O CYS A 20 -0.804 -3.198 3.927 1.00 0.00 O ATOM 273 CB CYS A 20 -2.484 -1.251 1.886 1.00 0.00 C ATOM 274 SG CYS A 20 -2.759 0.542 2.120 1.00 0.00 S ATOM 0 H CYS A 20 -1.549 -3.308 0.811 1.00 0.00 H new ATOM 0 HA CYS A 20 -0.416 -0.869 1.735 1.00 0.00 H new ATOM 0 HB2 CYS A 20 -2.820 -1.528 0.887 1.00 0.00 H new ATOM 0 HB3 CYS A 20 -3.108 -1.795 2.595 1.00 0.00 H new ATOM 279 N ARG A 21 -0.337 -1.010 4.259 1.00 0.00 N ATOM 280 CA ARG A 21 0.000 -1.181 5.662 1.00 0.00 C ATOM 281 C ARG A 21 -0.184 0.138 6.416 1.00 0.00 C ATOM 282 O ARG A 21 0.695 0.998 6.395 1.00 0.00 O ATOM 283 CB ARG A 21 1.445 -1.657 5.827 1.00 0.00 C ATOM 284 CG ARG A 21 1.713 -2.901 4.978 1.00 0.00 C ATOM 285 CD ARG A 21 3.094 -3.485 5.282 1.00 0.00 C ATOM 286 NE ARG A 21 3.255 -4.785 4.592 1.00 0.00 N ATOM 287 CZ ARG A 21 4.338 -5.567 4.708 1.00 0.00 C ATOM 288 NH1 ARG A 21 5.360 -5.186 5.487 1.00 0.00 N ATOM 289 NH2 ARG A 21 4.398 -6.730 4.046 1.00 0.00 N ATOM 0 H ARG A 21 -0.261 -0.053 3.915 1.00 0.00 H new ATOM 0 HA ARG A 21 -0.669 -1.936 6.074 1.00 0.00 H new ATOM 0 HB2 ARG A 21 2.130 -0.860 5.537 1.00 0.00 H new ATOM 0 HB3 ARG A 21 1.641 -1.879 6.876 1.00 0.00 H new ATOM 0 HG2 ARG A 21 0.946 -3.651 5.173 1.00 0.00 H new ATOM 0 HG3 ARG A 21 1.647 -2.645 3.921 1.00 0.00 H new ATOM 0 HD2 ARG A 21 3.871 -2.793 4.957 1.00 0.00 H new ATOM 0 HD3 ARG A 21 3.214 -3.617 6.357 1.00 0.00 H new ATOM 0 HE ARG A 21 2.495 -5.105 3.991 1.00 0.00 H new ATOM 0 HH11 ARG A 21 5.314 -4.301 5.992 1.00 0.00 H new ATOM 0 HH12 ARG A 21 6.184 -5.781 5.575 1.00 0.00 H new ATOM 0 HH21 ARG A 21 3.620 -7.020 3.454 1.00 0.00 H new ATOM 0 HH22 ARG A 21 5.222 -7.325 4.134 1.00 0.00 H new ATOM 303 N SER A 22 -1.333 0.256 7.065 1.00 0.00 N ATOM 304 CA SER A 22 -1.645 1.454 7.825 1.00 0.00 C ATOM 305 C SER A 22 -2.045 2.586 6.876 1.00 0.00 C ATOM 306 O SER A 22 -1.929 3.761 7.222 1.00 0.00 O ATOM 307 CB SER A 22 -0.457 1.882 8.690 1.00 0.00 C ATOM 308 OG SER A 22 -0.873 2.397 9.952 1.00 0.00 O ATOM 0 H SER A 22 -2.060 -0.459 7.080 1.00 0.00 H new ATOM 0 HA SER A 22 -2.481 1.231 8.488 1.00 0.00 H new ATOM 0 HB2 SER A 22 0.203 1.029 8.846 1.00 0.00 H new ATOM 0 HB3 SER A 22 0.121 2.640 8.162 1.00 0.00 H new ATOM 0 HG SER A 22 -0.086 2.657 10.475 1.00 0.00 H new ATOM 314 N GLY A 23 -2.507 2.192 5.698 1.00 0.00 N ATOM 315 CA GLY A 23 -2.925 3.159 4.697 1.00 0.00 C ATOM 316 C GLY A 23 -1.757 3.547 3.789 1.00 0.00 C ATOM 317 O GLY A 23 -1.928 4.321 2.848 1.00 0.00 O ATOM 0 H GLY A 23 -2.601 1.217 5.415 1.00 0.00 H new ATOM 0 HA2 GLY A 23 -3.733 2.741 4.097 1.00 0.00 H new ATOM 0 HA3 GLY A 23 -3.320 4.049 5.188 1.00 0.00 H new ATOM 321 N LYS A 24 -0.596 2.993 4.102 1.00 0.00 N ATOM 322 CA LYS A 24 0.602 3.272 3.326 1.00 0.00 C ATOM 323 C LYS A 24 1.198 1.955 2.827 1.00 0.00 C ATOM 324 O LYS A 24 1.395 1.023 3.606 1.00 0.00 O ATOM 325 CB LYS A 24 1.580 4.122 4.138 1.00 0.00 C ATOM 326 CG LYS A 24 0.839 4.983 5.163 1.00 0.00 C ATOM 327 CD LYS A 24 1.797 5.950 5.862 1.00 0.00 C ATOM 328 CE LYS A 24 1.777 7.324 5.192 1.00 0.00 C ATOM 329 NZ LYS A 24 2.688 7.346 4.026 1.00 0.00 N ATOM 0 H LYS A 24 -0.458 2.351 4.883 1.00 0.00 H new ATOM 0 HA LYS A 24 0.357 3.865 2.445 1.00 0.00 H new ATOM 0 HB2 LYS A 24 2.292 3.474 4.649 1.00 0.00 H new ATOM 0 HB3 LYS A 24 2.154 4.762 3.468 1.00 0.00 H new ATOM 0 HG2 LYS A 24 0.047 5.545 4.667 1.00 0.00 H new ATOM 0 HG3 LYS A 24 0.360 4.342 5.903 1.00 0.00 H new ATOM 0 HD2 LYS A 24 1.518 6.049 6.911 1.00 0.00 H new ATOM 0 HD3 LYS A 24 2.809 5.545 5.839 1.00 0.00 H new ATOM 0 HE2 LYS A 24 0.763 7.565 4.873 1.00 0.00 H new ATOM 0 HE3 LYS A 24 2.076 8.089 5.909 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 2.807 8.325 3.697 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 3.613 6.959 4.301 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 2.285 6.770 3.260 1.00 0.00 H new ATOM 343 N CYS A 25 1.471 1.919 1.530 1.00 0.00 N ATOM 344 CA CYS A 25 2.042 0.731 0.918 1.00 0.00 C ATOM 345 C CYS A 25 3.236 0.283 1.761 1.00 0.00 C ATOM 346 O CYS A 25 3.974 1.086 2.329 1.00 0.00 O ATOM 347 CB CYS A 25 2.433 0.979 -0.540 1.00 0.00 C ATOM 348 SG CYS A 25 1.112 0.639 -1.758 1.00 0.00 S ATOM 0 H CYS A 25 1.307 2.693 0.887 1.00 0.00 H new ATOM 0 HA CYS A 25 1.297 -0.064 0.895 1.00 0.00 H new ATOM 0 HB2 CYS A 25 2.746 2.018 -0.646 1.00 0.00 H new ATOM 0 HB3 CYS A 25 3.297 0.359 -0.780 1.00 0.00 H new ATOM 353 N GLY A 26 3.413 -1.039 1.832 1.00 0.00 N ATOM 354 CA GLY A 26 4.501 -1.621 2.592 1.00 0.00 C ATOM 355 C GLY A 26 4.727 -0.836 3.877 1.00 0.00 C ATOM 356 O GLY A 26 3.840 -0.158 4.367 1.00 0.00 O ATOM 357 OXT GLY A 26 5.815 -0.870 4.445 1.00 0.00 O ATOM 0 H GLY A 26 2.811 -1.720 1.369 1.00 0.00 H new ATOM 0 HA2 GLY A 26 4.273 -2.661 2.828 1.00 0.00 H new ATOM 0 HA3 GLY A 26 5.412 -1.622 1.993 1.00 0.00 H new TER 361 GLY A 26