USER MOD reduce.3.24.130724 H: found=0, std=0, add=179, rem=0, adj=6 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 Single : A 1 CYS N :NH3+ -140:sc= 1.11 (180deg=0.243) USER MOD Single : A 2 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 4 LYS NZ :NH3+ 180:sc= 0 (180deg=0) 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 104:sc= 0.105! USER MOD Single : A 19 SER OG : rot -106:sc= 1.24 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 1.491 0.300 -9.733 1.00 0.00 N ATOM 2 CA CYS A 1 1.608 0.199 -8.292 1.00 0.00 C ATOM 3 C CYS A 1 2.253 1.461 -7.738 1.00 0.00 C ATOM 4 O CYS A 1 2.604 2.342 -8.522 1.00 0.00 O ATOM 5 CB CYS A 1 2.434 -1.034 -7.936 1.00 0.00 C ATOM 6 SG CYS A 1 3.756 -1.401 -9.116 1.00 0.00 S ATOM 0 H1 CYS A 1 0.577 -0.094 -10.036 1.00 0.00 H new ATOM 0 H2 CYS A 1 1.548 1.299 -10.017 1.00 0.00 H new ATOM 0 H3 CYS A 1 2.263 -0.232 -10.182 1.00 0.00 H new ATOM 0 HA CYS A 1 0.618 0.097 -7.848 1.00 0.00 H new ATOM 0 HB2 CYS A 1 2.872 -0.892 -6.948 1.00 0.00 H new ATOM 0 HB3 CYS A 1 1.771 -1.896 -7.870 1.00 0.00 H new ATOM 13 N LYS A 2 2.398 1.525 -6.423 1.00 0.00 N ATOM 14 CA LYS A 2 3.003 2.687 -5.793 1.00 0.00 C ATOM 15 C LYS A 2 4.186 2.236 -4.933 1.00 0.00 C ATOM 16 O LYS A 2 4.340 1.048 -4.657 1.00 0.00 O ATOM 17 CB LYS A 2 1.951 3.487 -5.022 1.00 0.00 C ATOM 18 CG LYS A 2 1.998 4.966 -5.406 1.00 0.00 C ATOM 19 CD LYS A 2 0.982 5.281 -6.506 1.00 0.00 C ATOM 20 CE LYS A 2 1.682 5.512 -7.847 1.00 0.00 C ATOM 21 NZ LYS A 2 0.944 6.512 -8.651 1.00 0.00 N ATOM 0 H LYS A 2 2.107 0.792 -5.776 1.00 0.00 H new ATOM 0 HA LYS A 2 3.397 3.368 -6.547 1.00 0.00 H new ATOM 0 HB2 LYS A 2 0.959 3.085 -5.229 1.00 0.00 H new ATOM 0 HB3 LYS A 2 2.121 3.380 -3.951 1.00 0.00 H new ATOM 0 HG2 LYS A 2 1.791 5.580 -4.529 1.00 0.00 H new ATOM 0 HG3 LYS A 2 3.000 5.225 -5.747 1.00 0.00 H new ATOM 0 HD2 LYS A 2 0.273 4.458 -6.598 1.00 0.00 H new ATOM 0 HD3 LYS A 2 0.408 6.167 -6.234 1.00 0.00 H new ATOM 0 HE2 LYS A 2 2.703 5.855 -7.677 1.00 0.00 H new ATOM 0 HE3 LYS A 2 1.749 4.573 -8.396 1.00 0.00 H new ATOM 0 HZ1 LYS A 2 1.432 6.657 -9.558 1.00 0.00 H new ATOM 0 HZ2 LYS A 2 -0.022 6.170 -8.829 1.00 0.00 H new ATOM 0 HZ3 LYS A 2 0.903 7.412 -8.132 1.00 0.00 H new ATOM 35 N GLY A 3 4.989 3.211 -4.532 1.00 0.00 N ATOM 36 CA GLY A 3 6.154 2.930 -3.709 1.00 0.00 C ATOM 37 C GLY A 3 5.773 2.857 -2.229 1.00 0.00 C ATOM 38 O GLY A 3 4.982 3.667 -1.748 1.00 0.00 O ATOM 0 H GLY A 3 4.856 4.196 -4.761 1.00 0.00 H new ATOM 0 HA2 GLY A 3 6.605 1.987 -4.019 1.00 0.00 H new ATOM 0 HA3 GLY A 3 6.905 3.706 -3.857 1.00 0.00 H new ATOM 42 N LYS A 4 6.355 1.881 -1.549 1.00 0.00 N ATOM 43 CA LYS A 4 6.088 1.692 -0.133 1.00 0.00 C ATOM 44 C LYS A 4 6.007 3.058 0.552 1.00 0.00 C ATOM 45 O LYS A 4 6.950 3.846 0.489 1.00 0.00 O ATOM 46 CB LYS A 4 7.124 0.753 0.487 1.00 0.00 C ATOM 47 CG LYS A 4 8.547 1.212 0.159 1.00 0.00 C ATOM 48 CD LYS A 4 9.551 0.650 1.167 1.00 0.00 C ATOM 49 CE LYS A 4 10.788 0.096 0.458 1.00 0.00 C ATOM 50 NZ LYS A 4 11.894 1.078 0.504 1.00 0.00 N ATOM 0 H LYS A 4 7.011 1.212 -1.952 1.00 0.00 H new ATOM 0 HA LYS A 4 5.124 1.204 0.012 1.00 0.00 H new ATOM 0 HB2 LYS A 4 6.989 0.720 1.568 1.00 0.00 H new ATOM 0 HB3 LYS A 4 6.970 -0.260 0.115 1.00 0.00 H new ATOM 0 HG2 LYS A 4 8.815 0.887 -0.846 1.00 0.00 H new ATOM 0 HG3 LYS A 4 8.592 2.301 0.164 1.00 0.00 H new ATOM 0 HD2 LYS A 4 9.848 1.433 1.865 1.00 0.00 H new ATOM 0 HD3 LYS A 4 9.080 -0.139 1.754 1.00 0.00 H new ATOM 0 HE2 LYS A 4 11.100 -0.835 0.932 1.00 0.00 H new ATOM 0 HE3 LYS A 4 10.546 -0.140 -0.578 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 12.726 0.687 0.018 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 11.599 1.956 0.031 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 12.136 1.283 1.495 1.00 0.00 H new ATOM 64 N GLY A 5 4.871 3.297 1.192 1.00 0.00 N ATOM 65 CA GLY A 5 4.654 4.553 1.889 1.00 0.00 C ATOM 66 C GLY A 5 3.644 5.427 1.143 1.00 0.00 C ATOM 67 O GLY A 5 3.405 6.570 1.526 1.00 0.00 O ATOM 0 H GLY A 5 4.091 2.641 1.242 1.00 0.00 H new ATOM 0 HA2 GLY A 5 4.293 4.355 2.898 1.00 0.00 H new ATOM 0 HA3 GLY A 5 5.599 5.087 1.987 1.00 0.00 H new ATOM 71 N ALA A 6 3.079 4.854 0.090 1.00 0.00 N ATOM 72 CA ALA A 6 2.100 5.567 -0.714 1.00 0.00 C ATOM 73 C ALA A 6 0.697 5.272 -0.179 1.00 0.00 C ATOM 74 O ALA A 6 0.389 4.134 0.172 1.00 0.00 O ATOM 75 CB ALA A 6 2.260 5.170 -2.183 1.00 0.00 C ATOM 0 H ALA A 6 3.280 3.905 -0.225 1.00 0.00 H new ATOM 0 HA ALA A 6 2.259 6.643 -0.648 1.00 0.00 H new ATOM 0 HB1 ALA A 6 1.526 5.704 -2.786 1.00 0.00 H new ATOM 0 HB2 ALA A 6 3.264 5.426 -2.522 1.00 0.00 H new ATOM 0 HB3 ALA A 6 2.104 4.096 -2.289 1.00 0.00 H new ATOM 81 N LYS A 7 -0.117 6.316 -0.136 1.00 0.00 N ATOM 82 CA LYS A 7 -1.480 6.185 0.349 1.00 0.00 C ATOM 83 C LYS A 7 -2.179 5.054 -0.410 1.00 0.00 C ATOM 84 O LYS A 7 -2.168 5.027 -1.639 1.00 0.00 O ATOM 85 CB LYS A 7 -2.211 7.525 0.265 1.00 0.00 C ATOM 86 CG LYS A 7 -2.529 7.886 -1.188 1.00 0.00 C ATOM 87 CD LYS A 7 -2.152 9.338 -1.488 1.00 0.00 C ATOM 88 CE LYS A 7 -1.641 9.487 -2.923 1.00 0.00 C ATOM 89 NZ LYS A 7 -2.037 10.801 -3.480 1.00 0.00 N ATOM 0 H LYS A 7 0.142 7.258 -0.430 1.00 0.00 H new ATOM 0 HA LYS A 7 -1.484 5.913 1.405 1.00 0.00 H new ATOM 0 HB2 LYS A 7 -3.135 7.476 0.842 1.00 0.00 H new ATOM 0 HB3 LYS A 7 -1.597 8.307 0.712 1.00 0.00 H new ATOM 0 HG2 LYS A 7 -1.987 7.220 -1.859 1.00 0.00 H new ATOM 0 HG3 LYS A 7 -3.591 7.735 -1.380 1.00 0.00 H new ATOM 0 HD2 LYS A 7 -3.019 9.981 -1.339 1.00 0.00 H new ATOM 0 HD3 LYS A 7 -1.385 9.670 -0.789 1.00 0.00 H new ATOM 0 HE2 LYS A 7 -0.555 9.390 -2.941 1.00 0.00 H new ATOM 0 HE3 LYS A 7 -2.043 8.686 -3.544 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 -1.683 10.886 -4.454 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 -3.074 10.879 -3.481 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 -1.633 11.561 -2.897 1.00 0.00 H new ATOM 103 N CYS A 8 -2.770 4.149 0.355 1.00 0.00 N ATOM 104 CA CYS A 8 -3.473 3.019 -0.228 1.00 0.00 C ATOM 105 C CYS A 8 -4.547 2.559 0.758 1.00 0.00 C ATOM 106 O CYS A 8 -4.602 3.038 1.890 1.00 0.00 O ATOM 107 CB CYS A 8 -2.513 1.885 -0.598 1.00 0.00 C ATOM 108 SG CYS A 8 -1.369 1.383 0.739 1.00 0.00 S ATOM 0 H CYS A 8 -2.777 4.175 1.375 1.00 0.00 H new ATOM 0 HA CYS A 8 -3.946 3.325 -1.161 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -3.098 1.017 -0.902 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -1.926 2.192 -1.463 1.00 0.00 H new ATOM 113 N SER A 9 -5.375 1.634 0.294 1.00 0.00 N ATOM 114 CA SER A 9 -6.445 1.104 1.122 1.00 0.00 C ATOM 115 C SER A 9 -5.956 -0.132 1.881 1.00 0.00 C ATOM 116 O SER A 9 -4.850 -0.614 1.642 1.00 0.00 O ATOM 117 CB SER A 9 -7.675 0.758 0.280 1.00 0.00 C ATOM 118 OG SER A 9 -8.572 1.858 0.169 1.00 0.00 O ATOM 0 H SER A 9 -5.326 1.238 -0.645 1.00 0.00 H new ATOM 0 HA SER A 9 -6.735 1.872 1.839 1.00 0.00 H new ATOM 0 HB2 SER A 9 -7.357 0.447 -0.715 1.00 0.00 H new ATOM 0 HB3 SER A 9 -8.194 -0.089 0.728 1.00 0.00 H new ATOM 0 HG SER A 9 -9.343 1.598 -0.377 1.00 0.00 H new ATOM 124 N ARG A 10 -6.805 -0.610 2.779 1.00 0.00 N ATOM 125 CA ARG A 10 -6.473 -1.780 3.574 1.00 0.00 C ATOM 126 C ARG A 10 -5.694 -2.791 2.730 1.00 0.00 C ATOM 127 O ARG A 10 -4.526 -3.064 3.003 1.00 0.00 O ATOM 128 CB ARG A 10 -7.735 -2.449 4.123 1.00 0.00 C ATOM 129 CG ARG A 10 -8.028 -1.981 5.550 1.00 0.00 C ATOM 130 CD ARG A 10 -8.522 -3.142 6.415 1.00 0.00 C ATOM 131 NE ARG A 10 -7.586 -3.372 7.538 1.00 0.00 N ATOM 132 CZ ARG A 10 -7.559 -4.488 8.277 1.00 0.00 C ATOM 133 NH1 ARG A 10 -8.416 -5.485 8.017 1.00 0.00 N ATOM 134 NH2 ARG A 10 -6.674 -4.610 9.277 1.00 0.00 N ATOM 0 H ARG A 10 -7.722 -0.208 2.974 1.00 0.00 H new ATOM 0 HA ARG A 10 -5.858 -1.449 4.411 1.00 0.00 H new ATOM 0 HB2 ARG A 10 -8.583 -2.217 3.479 1.00 0.00 H new ATOM 0 HB3 ARG A 10 -7.612 -3.532 4.110 1.00 0.00 H new ATOM 0 HG2 ARG A 10 -7.127 -1.553 5.989 1.00 0.00 H new ATOM 0 HG3 ARG A 10 -8.779 -1.191 5.531 1.00 0.00 H new ATOM 0 HD2 ARG A 10 -9.517 -2.921 6.800 1.00 0.00 H new ATOM 0 HD3 ARG A 10 -8.607 -4.045 5.811 1.00 0.00 H new ATOM 0 HE ARG A 10 -6.919 -2.634 7.763 1.00 0.00 H new ATOM 0 HH11 ARG A 10 -9.089 -5.394 7.256 1.00 0.00 H new ATOM 0 HH12 ARG A 10 -8.395 -6.335 8.580 1.00 0.00 H new ATOM 0 HH21 ARG A 10 -6.021 -3.852 9.475 1.00 0.00 H new ATOM 0 HH22 ARG A 10 -6.654 -5.461 9.840 1.00 0.00 H new ATOM 148 N LEU A 11 -6.371 -3.319 1.721 1.00 0.00 N ATOM 149 CA LEU A 11 -5.757 -4.294 0.836 1.00 0.00 C ATOM 150 C LEU A 11 -5.243 -3.585 -0.418 1.00 0.00 C ATOM 151 O LEU A 11 -4.301 -2.795 -0.348 1.00 0.00 O ATOM 152 CB LEU A 11 -6.730 -5.437 0.541 1.00 0.00 C ATOM 153 CG LEU A 11 -7.142 -6.293 1.740 1.00 0.00 C ATOM 154 CD1 LEU A 11 -8.502 -5.854 2.284 1.00 0.00 C ATOM 155 CD2 LEU A 11 -7.120 -7.782 1.385 1.00 0.00 C ATOM 0 H LEU A 11 -7.339 -3.090 1.497 1.00 0.00 H new ATOM 0 HA LEU A 11 -4.895 -4.756 1.317 1.00 0.00 H new ATOM 0 HB2 LEU A 11 -7.630 -5.015 0.094 1.00 0.00 H new ATOM 0 HB3 LEU A 11 -6.278 -6.088 -0.207 1.00 0.00 H new ATOM 0 HG LEU A 11 -6.412 -6.141 2.535 1.00 0.00 H new ATOM 0 HD11 LEU A 11 -8.772 -6.478 3.136 1.00 0.00 H new ATOM 0 HD12 LEU A 11 -8.448 -4.812 2.600 1.00 0.00 H new ATOM 0 HD13 LEU A 11 -9.257 -5.958 1.504 1.00 0.00 H new ATOM 0 HD21 LEU A 11 -7.417 -8.368 2.255 1.00 0.00 H new ATOM 0 HD22 LEU A 11 -7.814 -7.971 0.566 1.00 0.00 H new ATOM 0 HD23 LEU A 11 -6.113 -8.069 1.081 1.00 0.00 H new ATOM 167 N MET A 12 -5.883 -3.891 -1.537 1.00 0.00 N ATOM 168 CA MET A 12 -5.502 -3.293 -2.805 1.00 0.00 C ATOM 169 C MET A 12 -3.983 -3.318 -2.990 1.00 0.00 C ATOM 170 O MET A 12 -3.293 -2.371 -2.615 1.00 0.00 O ATOM 171 CB MET A 12 -5.998 -1.846 -2.857 1.00 0.00 C ATOM 172 CG MET A 12 -7.499 -1.770 -2.567 1.00 0.00 C ATOM 173 SD MET A 12 -8.150 -0.203 -3.119 1.00 0.00 S ATOM 174 CE MET A 12 -8.675 -0.648 -4.766 1.00 0.00 C ATOM 0 H MET A 12 -6.663 -4.546 -1.592 1.00 0.00 H new ATOM 0 HA MET A 12 -5.957 -3.872 -3.609 1.00 0.00 H new ATOM 0 HB2 MET A 12 -5.453 -1.244 -2.130 1.00 0.00 H new ATOM 0 HB3 MET A 12 -5.792 -1.422 -3.840 1.00 0.00 H new ATOM 0 HG2 MET A 12 -8.017 -2.586 -3.071 1.00 0.00 H new ATOM 0 HG3 MET A 12 -7.678 -1.891 -1.499 1.00 0.00 H new ATOM 0 HE1 MET A 12 -9.109 0.223 -5.257 1.00 0.00 H new ATOM 0 HE2 MET A 12 -7.817 -0.998 -5.340 1.00 0.00 H new ATOM 0 HE3 MET A 12 -9.420 -1.441 -4.708 1.00 0.00 H new ATOM 184 N TYR A 13 -3.507 -4.411 -3.566 1.00 0.00 N ATOM 185 CA TYR A 13 -2.084 -4.572 -3.805 1.00 0.00 C ATOM 186 C TYR A 13 -1.594 -3.600 -4.879 1.00 0.00 C ATOM 187 O TYR A 13 -1.028 -4.018 -5.889 1.00 0.00 O ATOM 188 CB TYR A 13 -1.900 -6.005 -4.309 1.00 0.00 C ATOM 189 CG TYR A 13 -2.455 -7.074 -3.365 1.00 0.00 C ATOM 190 CD1 TYR A 13 -1.654 -7.598 -2.370 1.00 0.00 C ATOM 191 CD2 TYR A 13 -3.756 -7.513 -3.506 1.00 0.00 C ATOM 192 CE1 TYR A 13 -2.176 -8.604 -1.481 1.00 0.00 C ATOM 193 CE2 TYR A 13 -4.277 -8.518 -2.617 1.00 0.00 C ATOM 194 CZ TYR A 13 -3.462 -9.013 -1.649 1.00 0.00 C ATOM 195 OH TYR A 13 -3.954 -9.963 -0.809 1.00 0.00 O ATOM 0 H TYR A 13 -4.082 -5.195 -3.875 1.00 0.00 H new ATOM 0 HA TYR A 13 -1.518 -4.373 -2.895 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -2.387 -6.103 -5.279 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -0.837 -6.190 -4.466 1.00 0.00 H new ATOM 0 HD1 TYR A 13 -0.636 -7.254 -2.258 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -4.383 -7.102 -4.283 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -1.560 -9.024 -0.699 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -5.293 -8.871 -2.717 1.00 0.00 H new ATOM 0 HH TYR A 13 -4.885 -10.158 -1.045 1.00 0.00 H new ATOM 205 N ASP A 14 -1.829 -2.321 -4.625 1.00 0.00 N ATOM 206 CA ASP A 14 -1.419 -1.286 -5.559 1.00 0.00 C ATOM 207 C ASP A 14 0.007 -0.841 -5.225 1.00 0.00 C ATOM 208 O ASP A 14 0.455 0.210 -5.682 1.00 0.00 O ATOM 209 CB ASP A 14 -2.332 -0.061 -5.459 1.00 0.00 C ATOM 210 CG ASP A 14 -1.885 0.996 -4.447 1.00 0.00 C ATOM 211 OD1 ASP A 14 -1.786 0.636 -3.254 1.00 0.00 O ATOM 212 OD2 ASP A 14 -1.654 2.143 -4.889 1.00 0.00 O ATOM 0 H ASP A 14 -2.298 -1.978 -3.787 1.00 0.00 H new ATOM 0 HA ASP A 14 -1.477 -1.698 -6.567 1.00 0.00 H new ATOM 0 HB2 ASP A 14 -2.400 0.404 -6.442 1.00 0.00 H new ATOM 0 HB3 ASP A 14 -3.335 -0.395 -5.194 1.00 0.00 H new ATOM 217 N CYS A 15 0.679 -1.663 -4.434 1.00 0.00 N ATOM 218 CA CYS A 15 2.045 -1.368 -4.035 1.00 0.00 C ATOM 219 C CYS A 15 2.992 -2.124 -4.969 1.00 0.00 C ATOM 220 O CYS A 15 2.674 -3.220 -5.427 1.00 0.00 O ATOM 221 CB CYS A 15 2.293 -1.717 -2.567 1.00 0.00 C ATOM 222 SG CYS A 15 0.925 -1.278 -1.432 1.00 0.00 S ATOM 0 H CYS A 15 0.303 -2.534 -4.058 1.00 0.00 H new ATOM 0 HA CYS A 15 2.229 -0.297 -4.122 1.00 0.00 H new ATOM 0 HB2 CYS A 15 2.481 -2.788 -2.489 1.00 0.00 H new ATOM 0 HB3 CYS A 15 3.199 -1.209 -2.235 1.00 0.00 H new ATOM 227 N CYS A 16 4.137 -1.507 -5.224 1.00 0.00 N ATOM 228 CA CYS A 16 5.133 -2.109 -6.095 1.00 0.00 C ATOM 229 C CYS A 16 5.992 -3.059 -5.259 1.00 0.00 C ATOM 230 O CYS A 16 6.647 -3.948 -5.800 1.00 0.00 O ATOM 231 CB CYS A 16 5.978 -1.049 -6.803 1.00 0.00 C ATOM 232 SG CYS A 16 5.333 -0.513 -8.430 1.00 0.00 S ATOM 0 H CYS A 16 4.397 -0.597 -4.843 1.00 0.00 H new ATOM 0 HA CYS A 16 4.636 -2.672 -6.885 1.00 0.00 H new ATOM 0 HB2 CYS A 16 6.059 -0.176 -6.155 1.00 0.00 H new ATOM 0 HB3 CYS A 16 6.986 -1.440 -6.939 1.00 0.00 H new ATOM 237 N THR A 17 5.960 -2.840 -3.953 1.00 0.00 N ATOM 238 CA THR A 17 6.728 -3.666 -3.036 1.00 0.00 C ATOM 239 C THR A 17 5.886 -4.849 -2.551 1.00 0.00 C ATOM 240 O THR A 17 6.181 -5.999 -2.873 1.00 0.00 O ATOM 241 CB THR A 17 7.229 -2.771 -1.900 1.00 0.00 C ATOM 242 OG1 THR A 17 6.044 -2.400 -1.202 1.00 0.00 O ATOM 243 CG2 THR A 17 7.795 -1.444 -2.407 1.00 0.00 C ATOM 0 H THR A 17 5.414 -2.102 -3.507 1.00 0.00 H new ATOM 0 HA THR A 17 7.595 -4.105 -3.530 1.00 0.00 H new ATOM 0 HB THR A 17 7.996 -3.299 -1.333 1.00 0.00 H new ATOM 0 HG1 THR A 17 5.980 -2.914 -0.370 1.00 0.00 H new ATOM 0 HG21 THR A 17 8.136 -0.847 -1.561 1.00 0.00 H new ATOM 0 HG22 THR A 17 8.633 -1.638 -3.076 1.00 0.00 H new ATOM 0 HG23 THR A 17 7.019 -0.900 -2.946 1.00 0.00 H new ATOM 251 N GLY A 18 4.854 -4.525 -1.786 1.00 0.00 N ATOM 252 CA GLY A 18 3.968 -5.547 -1.254 1.00 0.00 C ATOM 253 C GLY A 18 2.515 -5.066 -1.256 1.00 0.00 C ATOM 254 O GLY A 18 1.914 -4.899 -2.316 1.00 0.00 O ATOM 0 H GLY A 18 4.611 -3.570 -1.522 1.00 0.00 H new ATOM 0 HA2 GLY A 18 4.055 -6.455 -1.850 1.00 0.00 H new ATOM 0 HA3 GLY A 18 4.269 -5.802 -0.238 1.00 0.00 H new ATOM 258 N SER A 19 1.992 -4.858 -0.056 1.00 0.00 N ATOM 259 CA SER A 19 0.621 -4.401 0.094 1.00 0.00 C ATOM 260 C SER A 19 0.587 -3.113 0.918 1.00 0.00 C ATOM 261 O SER A 19 1.621 -2.483 1.135 1.00 0.00 O ATOM 262 CB SER A 19 -0.248 -5.475 0.749 1.00 0.00 C ATOM 263 OG SER A 19 -0.044 -6.758 0.166 1.00 0.00 O ATOM 0 H SER A 19 2.493 -4.998 0.821 1.00 0.00 H new ATOM 0 HA SER A 19 0.216 -4.200 -0.898 1.00 0.00 H new ATOM 0 HB2 SER A 19 -0.024 -5.522 1.815 1.00 0.00 H new ATOM 0 HB3 SER A 19 -1.298 -5.198 0.656 1.00 0.00 H new ATOM 0 HG SER A 19 -0.814 -6.989 -0.394 1.00 0.00 H new ATOM 269 N CYS A 20 -0.614 -2.761 1.357 1.00 0.00 N ATOM 270 CA CYS A 20 -0.796 -1.559 2.153 1.00 0.00 C ATOM 271 C CYS A 20 -0.294 -1.841 3.571 1.00 0.00 C ATOM 272 O CYS A 20 -0.341 -2.980 4.034 1.00 0.00 O ATOM 273 CB CYS A 20 -2.254 -1.093 2.146 1.00 0.00 C ATOM 274 SG CYS A 20 -2.480 0.716 2.309 1.00 0.00 S ATOM 0 H CYS A 20 -1.469 -3.287 1.176 1.00 0.00 H new ATOM 0 HA CYS A 20 -0.219 -0.742 1.720 1.00 0.00 H new ATOM 0 HB2 CYS A 20 -2.722 -1.422 1.218 1.00 0.00 H new ATOM 0 HB3 CYS A 20 -2.783 -1.586 2.962 1.00 0.00 H new ATOM 279 N ARG A 21 0.175 -0.785 4.219 1.00 0.00 N ATOM 280 CA ARG A 21 0.686 -0.906 5.574 1.00 0.00 C ATOM 281 C ARG A 21 0.382 0.365 6.370 1.00 0.00 C ATOM 282 O ARG A 21 1.168 1.310 6.361 1.00 0.00 O ATOM 283 CB ARG A 21 2.196 -1.150 5.574 1.00 0.00 C ATOM 284 CG ARG A 21 2.535 -2.484 4.907 1.00 0.00 C ATOM 285 CD ARG A 21 3.928 -2.965 5.319 1.00 0.00 C ATOM 286 NE ARG A 21 3.865 -4.374 5.767 1.00 0.00 N ATOM 287 CZ ARG A 21 3.219 -4.784 6.867 1.00 0.00 C ATOM 288 NH1 ARG A 21 2.574 -3.895 7.636 1.00 0.00 N ATOM 289 NH2 ARG A 21 3.215 -6.083 7.196 1.00 0.00 N ATOM 0 H ARG A 21 0.212 0.158 3.831 1.00 0.00 H new ATOM 0 HA ARG A 21 0.192 -1.759 6.040 1.00 0.00 H new ATOM 0 HB2 ARG A 21 2.699 -0.338 5.049 1.00 0.00 H new ATOM 0 HB3 ARG A 21 2.569 -1.146 6.598 1.00 0.00 H new ATOM 0 HG2 ARG A 21 1.792 -3.232 5.183 1.00 0.00 H new ATOM 0 HG3 ARG A 21 2.490 -2.375 3.823 1.00 0.00 H new ATOM 0 HD2 ARG A 21 4.617 -2.872 4.479 1.00 0.00 H new ATOM 0 HD3 ARG A 21 4.316 -2.337 6.121 1.00 0.00 H new ATOM 0 HE ARG A 21 4.343 -5.077 5.203 1.00 0.00 H new ATOM 0 HH11 ARG A 21 2.575 -2.907 7.384 1.00 0.00 H new ATOM 0 HH12 ARG A 21 2.082 -4.207 8.473 1.00 0.00 H new ATOM 0 HH21 ARG A 21 3.704 -6.759 6.609 1.00 0.00 H new ATOM 0 HH22 ARG A 21 2.723 -6.396 8.033 1.00 0.00 H new ATOM 303 N SER A 22 -0.762 0.347 7.040 1.00 0.00 N ATOM 304 CA SER A 22 -1.180 1.486 7.839 1.00 0.00 C ATOM 305 C SER A 22 -1.665 2.615 6.928 1.00 0.00 C ATOM 306 O SER A 22 -1.587 3.788 7.292 1.00 0.00 O ATOM 307 CB SER A 22 -0.041 1.978 8.734 1.00 0.00 C ATOM 308 OG SER A 22 -0.443 2.096 10.095 1.00 0.00 O ATOM 0 H SER A 22 -1.412 -0.439 7.045 1.00 0.00 H new ATOM 0 HA SER A 22 -2.001 1.170 8.482 1.00 0.00 H new ATOM 0 HB2 SER A 22 0.799 1.288 8.663 1.00 0.00 H new ATOM 0 HB3 SER A 22 0.310 2.945 8.375 1.00 0.00 H new ATOM 0 HG SER A 22 0.313 2.411 10.633 1.00 0.00 H new ATOM 314 N GLY A 23 -2.155 2.221 5.762 1.00 0.00 N ATOM 315 CA GLY A 23 -2.653 3.186 4.795 1.00 0.00 C ATOM 316 C GLY A 23 -1.556 3.588 3.807 1.00 0.00 C ATOM 317 O GLY A 23 -1.813 4.322 2.854 1.00 0.00 O ATOM 0 H GLY A 23 -2.218 1.247 5.465 1.00 0.00 H new ATOM 0 HA2 GLY A 23 -3.497 2.760 4.253 1.00 0.00 H new ATOM 0 HA3 GLY A 23 -3.021 4.070 5.315 1.00 0.00 H new ATOM 321 N LYS A 24 -0.357 3.088 4.066 1.00 0.00 N ATOM 322 CA LYS A 24 0.779 3.384 3.210 1.00 0.00 C ATOM 323 C LYS A 24 1.370 2.076 2.682 1.00 0.00 C ATOM 324 O LYS A 24 1.642 1.157 3.454 1.00 0.00 O ATOM 325 CB LYS A 24 1.792 4.262 3.950 1.00 0.00 C ATOM 326 CG LYS A 24 1.102 5.115 5.016 1.00 0.00 C ATOM 327 CD LYS A 24 2.060 6.164 5.584 1.00 0.00 C ATOM 328 CE LYS A 24 1.309 7.188 6.438 1.00 0.00 C ATOM 329 NZ LYS A 24 0.770 8.273 5.589 1.00 0.00 N ATOM 0 H LYS A 24 -0.147 2.479 4.857 1.00 0.00 H new ATOM 0 HA LYS A 24 0.462 3.963 2.343 1.00 0.00 H new ATOM 0 HB2 LYS A 24 2.551 3.634 4.417 1.00 0.00 H new ATOM 0 HB3 LYS A 24 2.307 4.908 3.239 1.00 0.00 H new ATOM 0 HG2 LYS A 24 0.231 5.608 4.584 1.00 0.00 H new ATOM 0 HG3 LYS A 24 0.740 4.475 5.820 1.00 0.00 H new ATOM 0 HD2 LYS A 24 2.825 5.674 6.186 1.00 0.00 H new ATOM 0 HD3 LYS A 24 2.573 6.672 4.768 1.00 0.00 H new ATOM 0 HE2 LYS A 24 0.495 6.698 6.973 1.00 0.00 H new ATOM 0 HE3 LYS A 24 1.979 7.605 7.190 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 0.263 8.960 6.183 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 1.552 8.751 5.098 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 0.115 7.872 4.888 1.00 0.00 H new ATOM 343 N CYS A 25 1.552 2.033 1.370 1.00 0.00 N ATOM 344 CA CYS A 25 2.106 0.852 0.729 1.00 0.00 C ATOM 345 C CYS A 25 3.316 0.388 1.543 1.00 0.00 C ATOM 346 O CYS A 25 4.025 1.173 2.168 1.00 0.00 O ATOM 347 CB CYS A 25 2.469 1.119 -0.732 1.00 0.00 C ATOM 348 SG CYS A 25 1.107 0.847 -1.924 1.00 0.00 S ATOM 0 H CYS A 25 1.326 2.797 0.733 1.00 0.00 H new ATOM 0 HA CYS A 25 1.357 0.060 0.709 1.00 0.00 H new ATOM 0 HB2 CYS A 25 2.813 2.149 -0.824 1.00 0.00 H new ATOM 0 HB3 CYS A 25 3.307 0.478 -1.007 1.00 0.00 H new ATOM 353 N GLY A 26 3.538 -0.929 1.521 1.00 0.00 N ATOM 354 CA GLY A 26 4.646 -1.525 2.241 1.00 0.00 C ATOM 355 C GLY A 26 4.617 -3.040 2.093 1.00 0.00 C ATOM 356 O GLY A 26 3.649 -3.686 2.488 1.00 0.00 O ATOM 357 OXT GLY A 26 5.545 -3.642 1.581 1.00 0.00 O ATOM 0 H GLY A 26 2.960 -1.596 1.010 1.00 0.00 H new ATOM 0 HA2 GLY A 26 5.589 -1.133 1.860 1.00 0.00 H new ATOM 0 HA3 GLY A 26 4.591 -1.254 3.295 1.00 0.00 H new TER 361 GLY A 26