USER MOD reduce.3.24.130724 H: found=0, std=0, add=176, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 176 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 CYS N :NH3+ -118:sc= 0.114 (180deg=0) USER MOD Single : A 2 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 4 LYS NZ :NH3+ -138:sc= -0.242 (180deg=-1.63!) USER MOD Single : A 7 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 9 SER OG : rot 180:sc= 0 USER MOD Single : A 12 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD Single : A 17 THR OG1 : rot 49:sc= 0.00034 USER MOD Single : A 19 SER OG : rot 180:sc= 0 USER MOD Single : A 22 SER OG : rot 180:sc= 0 USER MOD Single : A 24 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 1 11.468 2.379 -4.241 1.00 0.00 N ATOM 2 CA CYS A 1 10.418 2.148 -3.209 1.00 0.00 C ATOM 3 C CYS A 1 9.349 3.235 -3.320 1.00 0.00 C ATOM 4 O CYS A 1 9.483 4.171 -4.084 1.00 0.00 O ATOM 5 CB CYS A 1 11.055 2.178 -1.815 1.00 0.00 C ATOM 6 SG CYS A 1 11.424 3.884 -1.328 1.00 0.00 S ATOM 0 H1 CYS A 1 11.498 1.569 -4.893 1.00 0.00 H new ATOM 0 H2 CYS A 1 11.247 3.244 -4.774 1.00 0.00 H new ATOM 0 H3 CYS A 1 12.393 2.485 -3.778 1.00 0.00 H new ATOM 0 HA CYS A 1 9.955 1.174 -3.368 1.00 0.00 H new ATOM 0 HB2 CYS A 1 10.380 1.724 -1.090 1.00 0.00 H new ATOM 0 HB3 CYS A 1 11.970 1.586 -1.813 1.00 0.00 H new ATOM 13 N LYS A 2 8.283 3.116 -2.577 1.00 0.00 N ATOM 14 CA LYS A 2 7.212 4.142 -2.662 1.00 0.00 C ATOM 15 C LYS A 2 6.913 4.715 -1.279 1.00 0.00 C ATOM 16 O LYS A 2 7.398 4.240 -0.278 1.00 0.00 O ATOM 17 CB LYS A 2 5.944 3.498 -3.217 1.00 0.00 C ATOM 18 CG LYS A 2 6.144 3.173 -4.695 1.00 0.00 C ATOM 19 CD LYS A 2 5.805 4.398 -5.544 1.00 0.00 C ATOM 20 CE LYS A 2 6.496 4.277 -6.902 1.00 0.00 C ATOM 21 NZ LYS A 2 6.224 5.498 -7.713 1.00 0.00 N ATOM 0 H LYS A 2 8.110 2.356 -1.919 1.00 0.00 H new ATOM 0 HA LYS A 2 7.546 4.947 -3.317 1.00 0.00 H new ATOM 0 HB2 LYS A 2 5.712 2.589 -2.662 1.00 0.00 H new ATOM 0 HB3 LYS A 2 5.097 4.172 -3.093 1.00 0.00 H new ATOM 0 HG2 LYS A 2 7.175 2.869 -4.874 1.00 0.00 H new ATOM 0 HG3 LYS A 2 5.510 2.334 -4.981 1.00 0.00 H new ATOM 0 HD2 LYS A 2 4.726 4.475 -5.678 1.00 0.00 H new ATOM 0 HD3 LYS A 2 6.129 5.307 -5.038 1.00 0.00 H new ATOM 0 HE2 LYS A 2 7.570 4.151 -6.765 1.00 0.00 H new ATOM 0 HE3 LYS A 2 6.136 3.392 -7.427 1.00 0.00 H new ATOM 0 HZ1 LYS A 2 6.695 5.413 -8.636 1.00 0.00 H new ATOM 0 HZ2 LYS A 2 5.199 5.599 -7.855 1.00 0.00 H new ATOM 0 HZ3 LYS A 2 6.588 6.335 -7.214 1.00 0.00 H new ATOM 35 N GLY A 3 6.102 5.731 -1.215 1.00 0.00 N ATOM 36 CA GLY A 3 5.757 6.331 0.105 1.00 0.00 C ATOM 37 C GLY A 3 4.258 6.160 0.344 1.00 0.00 C ATOM 38 O GLY A 3 3.536 5.723 -0.529 1.00 0.00 O ATOM 0 H GLY A 3 5.661 6.174 -2.021 1.00 0.00 H new ATOM 0 HA2 GLY A 3 6.324 5.847 0.900 1.00 0.00 H new ATOM 0 HA3 GLY A 3 6.024 7.388 0.121 1.00 0.00 H new ATOM 42 N LYS A 4 3.775 6.490 1.509 1.00 0.00 N ATOM 43 CA LYS A 4 2.331 6.332 1.767 1.00 0.00 C ATOM 44 C LYS A 4 1.539 7.160 0.758 1.00 0.00 C ATOM 45 O LYS A 4 2.032 8.120 0.200 1.00 0.00 O ATOM 46 CB LYS A 4 2.026 6.783 3.195 1.00 0.00 C ATOM 47 CG LYS A 4 1.800 8.295 3.240 1.00 0.00 C ATOM 48 CD LYS A 4 2.115 8.820 4.642 1.00 0.00 C ATOM 49 CE LYS A 4 2.362 10.327 4.577 1.00 0.00 C ATOM 50 NZ LYS A 4 3.486 10.603 3.640 1.00 0.00 N ATOM 0 H LYS A 4 4.321 6.860 2.287 1.00 0.00 H new ATOM 0 HA LYS A 4 2.043 5.286 1.658 1.00 0.00 H new ATOM 0 HB2 LYS A 4 1.141 6.265 3.565 1.00 0.00 H new ATOM 0 HB3 LYS A 4 2.852 6.513 3.853 1.00 0.00 H new ATOM 0 HG2 LYS A 4 2.434 8.790 2.505 1.00 0.00 H new ATOM 0 HG3 LYS A 4 0.768 8.526 2.978 1.00 0.00 H new ATOM 0 HD2 LYS A 4 1.287 8.605 5.317 1.00 0.00 H new ATOM 0 HD3 LYS A 4 2.993 8.314 5.043 1.00 0.00 H new ATOM 0 HE2 LYS A 4 1.461 10.840 4.243 1.00 0.00 H new ATOM 0 HE3 LYS A 4 2.598 10.711 5.569 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 4.106 11.333 4.046 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 4.032 9.731 3.487 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 3.106 10.938 2.732 1.00 0.00 H new ATOM 64 N GLY A 5 0.319 6.785 0.512 1.00 0.00 N ATOM 65 CA GLY A 5 -0.504 7.539 -0.472 1.00 0.00 C ATOM 66 C GLY A 5 -0.358 6.865 -1.833 1.00 0.00 C ATOM 67 O GLY A 5 -1.262 6.871 -2.643 1.00 0.00 O ATOM 0 H GLY A 5 -0.146 5.989 0.949 1.00 0.00 H new ATOM 0 HA2 GLY A 5 -1.549 7.550 -0.164 1.00 0.00 H new ATOM 0 HA3 GLY A 5 -0.176 8.577 -0.525 1.00 0.00 H new ATOM 71 N ALA A 6 0.777 6.273 -2.079 1.00 0.00 N ATOM 72 CA ALA A 6 0.990 5.581 -3.375 1.00 0.00 C ATOM 73 C ALA A 6 0.260 4.241 -3.340 1.00 0.00 C ATOM 74 O ALA A 6 0.865 3.200 -3.184 1.00 0.00 O ATOM 75 CB ALA A 6 2.487 5.351 -3.594 1.00 0.00 C ATOM 0 H ALA A 6 1.567 6.240 -1.435 1.00 0.00 H new ATOM 0 HA ALA A 6 0.603 6.191 -4.192 1.00 0.00 H new ATOM 0 HB1 ALA A 6 2.642 4.843 -4.546 1.00 0.00 H new ATOM 0 HB2 ALA A 6 3.004 6.310 -3.606 1.00 0.00 H new ATOM 0 HB3 ALA A 6 2.883 4.736 -2.786 1.00 0.00 H new ATOM 81 N LYS A 7 -1.043 4.280 -3.471 1.00 0.00 N ATOM 82 CA LYS A 7 -1.863 3.035 -3.444 1.00 0.00 C ATOM 83 C LYS A 7 -1.074 1.863 -4.023 1.00 0.00 C ATOM 84 O LYS A 7 -0.221 2.029 -4.871 1.00 0.00 O ATOM 85 CB LYS A 7 -3.122 3.258 -4.273 1.00 0.00 C ATOM 86 CG LYS A 7 -2.737 3.324 -5.746 1.00 0.00 C ATOM 87 CD LYS A 7 -3.287 4.609 -6.367 1.00 0.00 C ATOM 88 CE LYS A 7 -4.512 4.278 -7.221 1.00 0.00 C ATOM 89 NZ LYS A 7 -4.229 4.609 -8.647 1.00 0.00 N ATOM 0 H LYS A 7 -1.580 5.138 -3.598 1.00 0.00 H new ATOM 0 HA LYS A 7 -2.127 2.801 -2.413 1.00 0.00 H new ATOM 0 HB2 LYS A 7 -3.832 2.449 -4.105 1.00 0.00 H new ATOM 0 HB3 LYS A 7 -3.614 4.182 -3.970 1.00 0.00 H new ATOM 0 HG2 LYS A 7 -1.652 3.294 -5.850 1.00 0.00 H new ATOM 0 HG3 LYS A 7 -3.132 2.456 -6.274 1.00 0.00 H new ATOM 0 HD2 LYS A 7 -3.557 5.318 -5.584 1.00 0.00 H new ATOM 0 HD3 LYS A 7 -2.522 5.086 -6.979 1.00 0.00 H new ATOM 0 HE2 LYS A 7 -4.761 3.221 -7.125 1.00 0.00 H new ATOM 0 HE3 LYS A 7 -5.376 4.842 -6.870 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 -5.062 4.384 -9.228 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 -4.012 5.623 -8.732 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 -3.416 4.052 -8.978 1.00 0.00 H new ATOM 103 N CYS A 8 -1.349 0.678 -3.562 1.00 0.00 N ATOM 104 CA CYS A 8 -0.612 -0.509 -4.073 1.00 0.00 C ATOM 105 C CYS A 8 -1.625 -1.583 -4.507 1.00 0.00 C ATOM 106 O CYS A 8 -2.820 -1.376 -4.455 1.00 0.00 O ATOM 107 CB CYS A 8 0.355 -0.999 -2.962 1.00 0.00 C ATOM 108 SG CYS A 8 -0.040 -2.672 -2.373 1.00 0.00 S ATOM 0 H CYS A 8 -2.054 0.479 -2.852 1.00 0.00 H new ATOM 0 HA CYS A 8 -0.013 -0.265 -4.950 1.00 0.00 H new ATOM 0 HB2 CYS A 8 1.376 -0.984 -3.343 1.00 0.00 H new ATOM 0 HB3 CYS A 8 0.318 -0.305 -2.122 1.00 0.00 H new ATOM 113 N SER A 9 -1.154 -2.715 -4.950 1.00 0.00 N ATOM 114 CA SER A 9 -2.082 -3.791 -5.405 1.00 0.00 C ATOM 115 C SER A 9 -2.397 -4.726 -4.246 1.00 0.00 C ATOM 116 O SER A 9 -2.543 -5.920 -4.411 1.00 0.00 O ATOM 117 CB SER A 9 -1.392 -4.602 -6.476 1.00 0.00 C ATOM 118 OG SER A 9 -1.908 -4.251 -7.753 1.00 0.00 O ATOM 0 H SER A 9 -0.162 -2.943 -5.017 1.00 0.00 H new ATOM 0 HA SER A 9 -3.000 -3.338 -5.781 1.00 0.00 H new ATOM 0 HB2 SER A 9 -0.317 -4.422 -6.446 1.00 0.00 H new ATOM 0 HB3 SER A 9 -1.542 -5.666 -6.293 1.00 0.00 H new ATOM 0 HG SER A 9 -1.456 -4.778 -8.445 1.00 0.00 H new ATOM 124 N ARG A 10 -2.488 -4.190 -3.080 1.00 0.00 N ATOM 125 CA ARG A 10 -2.777 -5.034 -1.890 1.00 0.00 C ATOM 126 C ARG A 10 -1.730 -6.148 -1.809 1.00 0.00 C ATOM 127 O ARG A 10 -1.879 -7.191 -2.414 1.00 0.00 O ATOM 128 CB ARG A 10 -4.172 -5.653 -2.023 1.00 0.00 C ATOM 129 CG ARG A 10 -5.228 -4.658 -1.531 1.00 0.00 C ATOM 130 CD ARG A 10 -6.402 -4.642 -2.508 1.00 0.00 C ATOM 131 NE ARG A 10 -6.825 -3.228 -2.767 1.00 0.00 N ATOM 132 CZ ARG A 10 -7.070 -2.398 -1.784 1.00 0.00 C ATOM 133 NH1 ARG A 10 -7.124 -2.822 -0.548 1.00 0.00 N ATOM 134 NH2 ARG A 10 -7.318 -1.143 -2.045 1.00 0.00 N ATOM 0 H ARG A 10 -2.375 -3.195 -2.888 1.00 0.00 H new ATOM 0 HA ARG A 10 -2.742 -4.424 -0.988 1.00 0.00 H new ATOM 0 HB2 ARG A 10 -4.365 -5.918 -3.062 1.00 0.00 H new ATOM 0 HB3 ARG A 10 -4.228 -6.574 -1.443 1.00 0.00 H new ATOM 0 HG2 ARG A 10 -5.572 -4.938 -0.536 1.00 0.00 H new ATOM 0 HG3 ARG A 10 -4.795 -3.661 -1.449 1.00 0.00 H new ATOM 0 HD2 ARG A 10 -6.116 -5.123 -3.443 1.00 0.00 H new ATOM 0 HD3 ARG A 10 -7.236 -5.212 -2.099 1.00 0.00 H new ATOM 0 HE ARG A 10 -6.924 -2.905 -3.729 1.00 0.00 H new ATOM 0 HH11 ARG A 10 -6.974 -3.809 -0.341 1.00 0.00 H new ATOM 0 HH12 ARG A 10 -7.316 -2.165 0.209 1.00 0.00 H new ATOM 0 HH21 ARG A 10 -7.320 -0.814 -3.010 1.00 0.00 H new ATOM 0 HH22 ARG A 10 -7.510 -0.492 -1.284 1.00 0.00 H new ATOM 148 N LEU A 11 -0.673 -5.919 -1.074 1.00 0.00 N ATOM 149 CA LEU A 11 0.408 -6.940 -0.939 1.00 0.00 C ATOM 150 C LEU A 11 1.405 -6.790 -2.087 1.00 0.00 C ATOM 151 O LEU A 11 1.588 -7.684 -2.891 1.00 0.00 O ATOM 152 CB LEU A 11 -0.186 -8.350 -0.954 1.00 0.00 C ATOM 153 CG LEU A 11 0.526 -9.207 0.091 1.00 0.00 C ATOM 154 CD1 LEU A 11 -0.511 -9.906 0.971 1.00 0.00 C ATOM 155 CD2 LEU A 11 1.389 -10.256 -0.613 1.00 0.00 C ATOM 0 H LEU A 11 -0.511 -5.056 -0.555 1.00 0.00 H new ATOM 0 HA LEU A 11 0.920 -6.784 0.010 1.00 0.00 H new ATOM 0 HB2 LEU A 11 -1.254 -8.310 -0.742 1.00 0.00 H new ATOM 0 HB3 LEU A 11 -0.074 -8.794 -1.943 1.00 0.00 H new ATOM 0 HG LEU A 11 1.159 -8.572 0.711 1.00 0.00 H new ATOM 0 HD11 LEU A 11 -0.003 -10.517 1.717 1.00 0.00 H new ATOM 0 HD12 LEU A 11 -1.126 -9.159 1.473 1.00 0.00 H new ATOM 0 HD13 LEU A 11 -1.145 -10.541 0.352 1.00 0.00 H new ATOM 0 HD21 LEU A 11 1.898 -10.868 0.132 1.00 0.00 H new ATOM 0 HD22 LEU A 11 0.756 -10.891 -1.234 1.00 0.00 H new ATOM 0 HD23 LEU A 11 2.129 -9.758 -1.239 1.00 0.00 H new ATOM 167 N MET A 12 2.059 -5.663 -2.164 1.00 0.00 N ATOM 168 CA MET A 12 3.055 -5.444 -3.249 1.00 0.00 C ATOM 169 C MET A 12 4.436 -5.234 -2.622 1.00 0.00 C ATOM 170 O MET A 12 5.455 -5.412 -3.259 1.00 0.00 O ATOM 171 CB MET A 12 2.667 -4.202 -4.057 1.00 0.00 C ATOM 172 CG MET A 12 1.909 -4.624 -5.317 1.00 0.00 C ATOM 173 SD MET A 12 1.928 -3.267 -6.515 1.00 0.00 S ATOM 174 CE MET A 12 2.992 -4.060 -7.745 1.00 0.00 C ATOM 0 H MET A 12 1.945 -4.881 -1.519 1.00 0.00 H new ATOM 0 HA MET A 12 3.077 -6.311 -3.910 1.00 0.00 H new ATOM 0 HB2 MET A 12 2.046 -3.541 -3.452 1.00 0.00 H new ATOM 0 HB3 MET A 12 3.560 -3.640 -4.329 1.00 0.00 H new ATOM 0 HG2 MET A 12 2.368 -5.512 -5.750 1.00 0.00 H new ATOM 0 HG3 MET A 12 0.882 -4.887 -5.065 1.00 0.00 H new ATOM 0 HE1 MET A 12 3.139 -3.385 -8.588 1.00 0.00 H new ATOM 0 HE2 MET A 12 3.957 -4.294 -7.295 1.00 0.00 H new ATOM 0 HE3 MET A 12 2.522 -4.979 -8.094 1.00 0.00 H new ATOM 184 N TYR A 13 4.474 -4.856 -1.370 1.00 0.00 N ATOM 185 CA TYR A 13 5.780 -4.633 -0.688 1.00 0.00 C ATOM 186 C TYR A 13 6.553 -3.528 -1.407 1.00 0.00 C ATOM 187 O TYR A 13 7.723 -3.671 -1.702 1.00 0.00 O ATOM 188 CB TYR A 13 6.603 -5.924 -0.712 1.00 0.00 C ATOM 189 CG TYR A 13 6.060 -6.905 0.301 1.00 0.00 C ATOM 190 CD1 TYR A 13 4.784 -6.722 0.852 1.00 0.00 C ATOM 191 CD2 TYR A 13 6.836 -8.003 0.686 1.00 0.00 C ATOM 192 CE1 TYR A 13 4.288 -7.639 1.786 1.00 0.00 C ATOM 193 CE2 TYR A 13 6.339 -8.919 1.620 1.00 0.00 C ATOM 194 CZ TYR A 13 5.066 -8.738 2.171 1.00 0.00 C ATOM 195 OH TYR A 13 4.579 -9.642 3.090 1.00 0.00 O ATOM 0 H TYR A 13 3.651 -4.692 -0.790 1.00 0.00 H new ATOM 0 HA TYR A 13 5.597 -4.338 0.345 1.00 0.00 H new ATOM 0 HB2 TYR A 13 6.574 -6.365 -1.709 1.00 0.00 H new ATOM 0 HB3 TYR A 13 7.647 -5.703 -0.492 1.00 0.00 H new ATOM 0 HD1 TYR A 13 4.184 -5.874 0.556 1.00 0.00 H new ATOM 0 HD2 TYR A 13 7.819 -8.144 0.262 1.00 0.00 H new ATOM 0 HE1 TYR A 13 3.305 -7.499 2.210 1.00 0.00 H new ATOM 0 HE2 TYR A 13 6.939 -9.767 1.916 1.00 0.00 H new ATOM 0 HH TYR A 13 5.246 -10.344 3.243 1.00 0.00 H new ATOM 205 N ASP A 14 5.915 -2.427 -1.688 1.00 0.00 N ATOM 206 CA ASP A 14 6.624 -1.321 -2.384 1.00 0.00 C ATOM 207 C ASP A 14 6.790 -0.138 -1.427 1.00 0.00 C ATOM 208 O ASP A 14 7.751 0.601 -1.506 1.00 0.00 O ATOM 209 CB ASP A 14 5.821 -0.881 -3.608 1.00 0.00 C ATOM 210 CG ASP A 14 5.999 -1.908 -4.729 1.00 0.00 C ATOM 211 OD1 ASP A 14 7.134 -2.175 -5.087 1.00 0.00 O ATOM 212 OD2 ASP A 14 4.997 -2.410 -5.209 1.00 0.00 O ATOM 0 H ASP A 14 4.936 -2.246 -1.466 1.00 0.00 H new ATOM 0 HA ASP A 14 7.606 -1.669 -2.705 1.00 0.00 H new ATOM 0 HB2 ASP A 14 4.766 -0.787 -3.350 1.00 0.00 H new ATOM 0 HB3 ASP A 14 6.156 0.101 -3.943 1.00 0.00 H new ATOM 217 N CYS A 15 5.868 0.046 -0.517 1.00 0.00 N ATOM 218 CA CYS A 15 5.998 1.183 0.439 1.00 0.00 C ATOM 219 C CYS A 15 7.381 1.149 1.058 1.00 0.00 C ATOM 220 O CYS A 15 7.801 0.178 1.658 1.00 0.00 O ATOM 221 CB CYS A 15 4.943 1.100 1.545 1.00 0.00 C ATOM 222 SG CYS A 15 3.346 0.575 0.860 1.00 0.00 S ATOM 0 H CYS A 15 5.039 -0.536 -0.396 1.00 0.00 H new ATOM 0 HA CYS A 15 5.847 2.115 -0.105 1.00 0.00 H new ATOM 0 HB2 CYS A 15 5.266 0.396 2.312 1.00 0.00 H new ATOM 0 HB3 CYS A 15 4.837 2.071 2.028 1.00 0.00 H new ATOM 227 N CYS A 16 8.084 2.215 0.893 1.00 0.00 N ATOM 228 CA CYS A 16 9.454 2.322 1.430 1.00 0.00 C ATOM 229 C CYS A 16 9.474 1.953 2.915 1.00 0.00 C ATOM 230 O CYS A 16 10.479 1.509 3.435 1.00 0.00 O ATOM 231 CB CYS A 16 9.917 3.761 1.250 1.00 0.00 C ATOM 232 SG CYS A 16 11.629 3.763 0.677 1.00 0.00 S ATOM 0 H CYS A 16 7.759 3.043 0.394 1.00 0.00 H new ATOM 0 HA CYS A 16 10.117 1.637 0.901 1.00 0.00 H new ATOM 0 HB2 CYS A 16 9.279 4.274 0.530 1.00 0.00 H new ATOM 0 HB3 CYS A 16 9.835 4.303 2.192 1.00 0.00 H new ATOM 237 N THR A 17 8.382 2.133 3.601 1.00 0.00 N ATOM 238 CA THR A 17 8.357 1.791 5.053 1.00 0.00 C ATOM 239 C THR A 17 7.108 0.969 5.370 1.00 0.00 C ATOM 240 O THR A 17 5.995 1.456 5.296 1.00 0.00 O ATOM 241 CB THR A 17 8.342 3.078 5.881 1.00 0.00 C ATOM 242 OG1 THR A 17 7.595 4.072 5.194 1.00 0.00 O ATOM 243 CG2 THR A 17 9.775 3.567 6.095 1.00 0.00 C ATOM 0 H THR A 17 7.508 2.500 3.224 1.00 0.00 H new ATOM 0 HA THR A 17 9.244 1.208 5.299 1.00 0.00 H new ATOM 0 HB THR A 17 7.881 2.883 6.849 1.00 0.00 H new ATOM 0 HG1 THR A 17 6.737 3.696 4.906 1.00 0.00 H new ATOM 0 HG21 THR A 17 9.762 4.484 6.685 1.00 0.00 H new ATOM 0 HG22 THR A 17 10.345 2.803 6.624 1.00 0.00 H new ATOM 0 HG23 THR A 17 10.240 3.763 5.129 1.00 0.00 H new ATOM 251 N GLY A 18 7.282 -0.274 5.732 1.00 0.00 N ATOM 252 CA GLY A 18 6.107 -1.128 6.062 1.00 0.00 C ATOM 253 C GLY A 18 5.561 -1.765 4.785 1.00 0.00 C ATOM 254 O GLY A 18 6.303 -2.181 3.918 1.00 0.00 O ATOM 0 H GLY A 18 8.189 -0.734 5.813 1.00 0.00 H new ATOM 0 HA2 GLY A 18 6.396 -1.903 6.772 1.00 0.00 H new ATOM 0 HA3 GLY A 18 5.333 -0.529 6.541 1.00 0.00 H new ATOM 258 N SER A 19 4.266 -1.841 4.662 1.00 0.00 N ATOM 259 CA SER A 19 3.666 -2.449 3.441 1.00 0.00 C ATOM 260 C SER A 19 2.428 -1.649 3.036 1.00 0.00 C ATOM 261 O SER A 19 2.173 -0.579 3.552 1.00 0.00 O ATOM 262 CB SER A 19 3.266 -3.896 3.732 1.00 0.00 C ATOM 263 OG SER A 19 2.749 -3.981 5.053 1.00 0.00 O ATOM 0 H SER A 19 3.596 -1.508 5.355 1.00 0.00 H new ATOM 0 HA SER A 19 4.394 -2.433 2.630 1.00 0.00 H new ATOM 0 HB2 SER A 19 2.518 -4.231 3.014 1.00 0.00 H new ATOM 0 HB3 SER A 19 4.129 -4.553 3.623 1.00 0.00 H new ATOM 0 HG SER A 19 2.489 -4.907 5.244 1.00 0.00 H new ATOM 269 N CYS A 20 1.655 -2.156 2.116 1.00 0.00 N ATOM 270 CA CYS A 20 0.435 -1.423 1.684 1.00 0.00 C ATOM 271 C CYS A 20 -0.498 -1.240 2.883 1.00 0.00 C ATOM 272 O CYS A 20 -0.483 -2.015 3.817 1.00 0.00 O ATOM 273 CB CYS A 20 -0.284 -2.226 0.600 1.00 0.00 C ATOM 274 SG CYS A 20 0.926 -2.819 -0.607 1.00 0.00 S ATOM 0 H CYS A 20 1.816 -3.046 1.645 1.00 0.00 H new ATOM 0 HA CYS A 20 0.717 -0.448 1.288 1.00 0.00 H new ATOM 0 HB2 CYS A 20 -0.813 -3.068 1.046 1.00 0.00 H new ATOM 0 HB3 CYS A 20 -1.032 -1.605 0.107 1.00 0.00 H new ATOM 279 N ARG A 21 -1.310 -0.222 2.860 1.00 0.00 N ATOM 280 CA ARG A 21 -2.245 0.012 3.995 1.00 0.00 C ATOM 281 C ARG A 21 -3.673 0.042 3.468 1.00 0.00 C ATOM 282 O ARG A 21 -4.088 0.963 2.796 1.00 0.00 O ATOM 283 CB ARG A 21 -1.920 1.341 4.661 1.00 0.00 C ATOM 284 CG ARG A 21 -2.170 1.243 6.166 1.00 0.00 C ATOM 285 CD ARG A 21 -1.892 2.602 6.816 1.00 0.00 C ATOM 286 NE ARG A 21 -2.997 2.940 7.757 1.00 0.00 N ATOM 287 CZ ARG A 21 -2.841 3.893 8.637 1.00 0.00 C ATOM 288 NH1 ARG A 21 -1.715 4.555 8.698 1.00 0.00 N ATOM 289 NH2 ARG A 21 -3.812 4.185 9.458 1.00 0.00 N ATOM 0 H ARG A 21 -1.367 0.460 2.103 1.00 0.00 H new ATOM 0 HA ARG A 21 -2.140 -0.790 4.726 1.00 0.00 H new ATOM 0 HB2 ARG A 21 -0.880 1.607 4.473 1.00 0.00 H new ATOM 0 HB3 ARG A 21 -2.534 2.133 4.232 1.00 0.00 H new ATOM 0 HG2 ARG A 21 -3.200 0.940 6.356 1.00 0.00 H new ATOM 0 HG3 ARG A 21 -1.527 0.479 6.604 1.00 0.00 H new ATOM 0 HD2 ARG A 21 -0.942 2.574 7.350 1.00 0.00 H new ATOM 0 HD3 ARG A 21 -1.805 3.372 6.050 1.00 0.00 H new ATOM 0 HE ARG A 21 -3.877 2.426 7.714 1.00 0.00 H new ATOM 0 HH11 ARG A 21 -0.955 4.328 8.057 1.00 0.00 H new ATOM 0 HH12 ARG A 21 -1.597 5.298 9.386 1.00 0.00 H new ATOM 0 HH21 ARG A 21 -4.691 3.670 9.412 1.00 0.00 H new ATOM 0 HH22 ARG A 21 -3.692 4.929 10.146 1.00 0.00 H new ATOM 303 N SER A 22 -4.420 -0.969 3.770 1.00 0.00 N ATOM 304 CA SER A 22 -5.830 -1.032 3.291 1.00 0.00 C ATOM 305 C SER A 22 -5.885 -0.622 1.818 1.00 0.00 C ATOM 306 O SER A 22 -6.894 -0.152 1.331 1.00 0.00 O ATOM 307 CB SER A 22 -6.698 -0.081 4.118 1.00 0.00 C ATOM 308 OG SER A 22 -7.777 -0.810 4.690 1.00 0.00 O ATOM 0 H SER A 22 -4.119 -1.765 4.332 1.00 0.00 H new ATOM 0 HA SER A 22 -6.204 -2.050 3.401 1.00 0.00 H new ATOM 0 HB2 SER A 22 -6.102 0.385 4.903 1.00 0.00 H new ATOM 0 HB3 SER A 22 -7.080 0.722 3.488 1.00 0.00 H new ATOM 0 HG SER A 22 -8.335 -0.205 5.222 1.00 0.00 H new ATOM 314 N GLY A 23 -4.807 -0.801 1.100 1.00 0.00 N ATOM 315 CA GLY A 23 -4.800 -0.425 -0.343 1.00 0.00 C ATOM 316 C GLY A 23 -3.876 0.778 -0.564 1.00 0.00 C ATOM 317 O GLY A 23 -3.323 0.960 -1.631 1.00 0.00 O ATOM 0 H GLY A 23 -3.932 -1.191 1.451 1.00 0.00 H new ATOM 0 HA2 GLY A 23 -4.464 -1.268 -0.946 1.00 0.00 H new ATOM 0 HA3 GLY A 23 -5.811 -0.183 -0.670 1.00 0.00 H new ATOM 321 N LYS A 24 -3.707 1.601 0.434 1.00 0.00 N ATOM 322 CA LYS A 24 -2.823 2.793 0.281 1.00 0.00 C ATOM 323 C LYS A 24 -1.485 2.536 0.965 1.00 0.00 C ATOM 324 O LYS A 24 -1.429 2.049 2.074 1.00 0.00 O ATOM 325 CB LYS A 24 -3.488 4.010 0.921 1.00 0.00 C ATOM 326 CG LYS A 24 -4.884 4.191 0.328 1.00 0.00 C ATOM 327 CD LYS A 24 -5.876 4.512 1.446 1.00 0.00 C ATOM 328 CE LYS A 24 -7.267 4.010 1.057 1.00 0.00 C ATOM 329 NZ LYS A 24 -8.012 3.607 2.283 1.00 0.00 N ATOM 0 H LYS A 24 -4.143 1.500 1.351 1.00 0.00 H new ATOM 0 HA LYS A 24 -2.659 2.980 -0.780 1.00 0.00 H new ATOM 0 HB2 LYS A 24 -3.553 3.877 2.001 1.00 0.00 H new ATOM 0 HB3 LYS A 24 -2.887 4.902 0.745 1.00 0.00 H new ATOM 0 HG2 LYS A 24 -4.877 4.995 -0.408 1.00 0.00 H new ATOM 0 HG3 LYS A 24 -5.189 3.284 -0.194 1.00 0.00 H new ATOM 0 HD2 LYS A 24 -5.556 4.042 2.376 1.00 0.00 H new ATOM 0 HD3 LYS A 24 -5.903 5.587 1.625 1.00 0.00 H new ATOM 0 HE2 LYS A 24 -7.812 4.792 0.528 1.00 0.00 H new ATOM 0 HE3 LYS A 24 -7.182 3.163 0.376 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 -8.958 3.266 2.018 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 -7.494 2.848 2.770 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 -8.105 4.426 2.918 1.00 0.00 H new ATOM 343 N CYS A 25 -0.403 2.872 0.319 1.00 0.00 N ATOM 344 CA CYS A 25 0.930 2.648 0.951 1.00 0.00 C ATOM 345 C CYS A 25 0.964 3.371 2.297 1.00 0.00 C ATOM 346 O CYS A 25 0.044 4.086 2.645 1.00 0.00 O ATOM 347 CB CYS A 25 2.038 3.204 0.051 1.00 0.00 C ATOM 348 SG CYS A 25 2.991 1.842 -0.675 1.00 0.00 S ATOM 0 H CYS A 25 -0.382 3.289 -0.612 1.00 0.00 H new ATOM 0 HA CYS A 25 1.090 1.579 1.092 1.00 0.00 H new ATOM 0 HB2 CYS A 25 1.603 3.816 -0.739 1.00 0.00 H new ATOM 0 HB3 CYS A 25 2.697 3.852 0.629 1.00 0.00 H new