USER MOD reduce.3.24.130724 H: found=0, std=0, add=176, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 177 hydrogens (1 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+ -110:sc= 0.113 (180deg=0) USER MOD Single : A 2 LYS NZ :NH3+ 147:sc= -0.419 (180deg=-2.43!) USER MOD Single : A 4 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 7 LYS NZ :NH3+ 177:sc= 0 (180deg=-0.00459) 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 180:sc= 0.0398 USER MOD Single : A 19 SER OG : rot 180:sc= 0 USER MOD Single : A 22 SER OG : rot -52:sc= 0.0287 USER MOD Single : A 24 LYS NZ :NH3+ -150:sc= -0.149 (180deg=-1.49) USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 1 11.506 2.580 -4.308 1.00 0.00 N ATOM 2 CA CYS A 1 10.468 2.318 -3.273 1.00 0.00 C ATOM 3 C CYS A 1 9.452 3.463 -3.270 1.00 0.00 C ATOM 4 O CYS A 1 9.559 4.403 -4.035 1.00 0.00 O ATOM 5 CB CYS A 1 11.132 2.210 -1.896 1.00 0.00 C ATOM 6 SG CYS A 1 11.625 3.854 -1.317 1.00 0.00 S ATOM 0 H1 CYS A 1 11.393 1.905 -5.091 1.00 0.00 H new ATOM 0 H2 CYS A 1 11.400 3.550 -4.669 1.00 0.00 H new ATOM 0 H3 CYS A 1 12.451 2.468 -3.888 1.00 0.00 H new ATOM 0 HA CYS A 1 9.956 1.382 -3.498 1.00 0.00 H new ATOM 0 HB2 CYS A 1 10.442 1.756 -1.185 1.00 0.00 H new ATOM 0 HB3 CYS A 1 12.004 1.559 -1.953 1.00 0.00 H new ATOM 13 N LYS A 2 8.461 3.393 -2.423 1.00 0.00 N ATOM 14 CA LYS A 2 7.440 4.474 -2.389 1.00 0.00 C ATOM 15 C LYS A 2 7.087 4.833 -0.942 1.00 0.00 C ATOM 16 O LYS A 2 7.551 4.221 -0.007 1.00 0.00 O ATOM 17 CB LYS A 2 6.188 3.982 -3.102 1.00 0.00 C ATOM 18 CG LYS A 2 6.388 4.103 -4.610 1.00 0.00 C ATOM 19 CD LYS A 2 5.580 5.288 -5.146 1.00 0.00 C ATOM 20 CE LYS A 2 5.053 4.955 -6.542 1.00 0.00 C ATOM 21 NZ LYS A 2 4.380 3.626 -6.515 1.00 0.00 N ATOM 0 H LYS A 2 8.316 2.635 -1.756 1.00 0.00 H new ATOM 0 HA LYS A 2 7.838 5.361 -2.882 1.00 0.00 H new ATOM 0 HB2 LYS A 2 5.985 2.946 -2.832 1.00 0.00 H new ATOM 0 HB3 LYS A 2 5.323 4.568 -2.790 1.00 0.00 H new ATOM 0 HG2 LYS A 2 7.445 4.240 -4.836 1.00 0.00 H new ATOM 0 HG3 LYS A 2 6.073 3.183 -5.103 1.00 0.00 H new ATOM 0 HD2 LYS A 2 4.750 5.509 -4.475 1.00 0.00 H new ATOM 0 HD3 LYS A 2 6.205 6.180 -5.185 1.00 0.00 H new ATOM 0 HE2 LYS A 2 4.352 5.723 -6.871 1.00 0.00 H new ATOM 0 HE3 LYS A 2 5.874 4.944 -7.259 1.00 0.00 H new ATOM 0 HZ1 LYS A 2 3.590 3.623 -7.192 1.00 0.00 H new ATOM 0 HZ2 LYS A 2 5.063 2.886 -6.776 1.00 0.00 H new ATOM 0 HZ3 LYS A 2 4.017 3.440 -5.558 1.00 0.00 H new ATOM 35 N GLY A 3 6.256 5.823 -0.761 1.00 0.00 N ATOM 36 CA GLY A 3 5.859 6.223 0.620 1.00 0.00 C ATOM 37 C GLY A 3 4.346 6.076 0.758 1.00 0.00 C ATOM 38 O GLY A 3 3.658 5.765 -0.196 1.00 0.00 O ATOM 0 H GLY A 3 5.834 6.373 -1.510 1.00 0.00 H new ATOM 0 HA2 GLY A 3 6.368 5.599 1.355 1.00 0.00 H new ATOM 0 HA3 GLY A 3 6.158 7.253 0.815 1.00 0.00 H new ATOM 42 N LYS A 4 3.808 6.297 1.926 1.00 0.00 N ATOM 43 CA LYS A 4 2.348 6.166 2.093 1.00 0.00 C ATOM 44 C LYS A 4 1.645 7.102 1.114 1.00 0.00 C ATOM 45 O LYS A 4 2.190 8.102 0.692 1.00 0.00 O ATOM 46 CB LYS A 4 1.979 6.518 3.531 1.00 0.00 C ATOM 47 CG LYS A 4 1.831 8.031 3.691 1.00 0.00 C ATOM 48 CD LYS A 4 2.215 8.433 5.115 1.00 0.00 C ATOM 49 CE LYS A 4 2.769 9.858 5.111 1.00 0.00 C ATOM 50 NZ LYS A 4 4.197 9.837 5.539 1.00 0.00 N ATOM 0 H LYS A 4 4.322 6.562 2.766 1.00 0.00 H new ATOM 0 HA LYS A 4 2.033 5.143 1.887 1.00 0.00 H new ATOM 0 HB2 LYS A 4 1.046 6.025 3.804 1.00 0.00 H new ATOM 0 HB3 LYS A 4 2.747 6.148 4.211 1.00 0.00 H new ATOM 0 HG2 LYS A 4 2.467 8.547 2.972 1.00 0.00 H new ATOM 0 HG3 LYS A 4 0.804 8.331 3.481 1.00 0.00 H new ATOM 0 HD2 LYS A 4 1.345 8.372 5.769 1.00 0.00 H new ATOM 0 HD3 LYS A 4 2.960 7.743 5.511 1.00 0.00 H new ATOM 0 HE2 LYS A 4 2.683 10.290 4.114 1.00 0.00 H new ATOM 0 HE3 LYS A 4 2.186 10.488 5.783 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 4.574 10.806 5.536 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 4.266 9.441 6.498 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 4.748 9.249 4.881 1.00 0.00 H new ATOM 64 N GLY A 5 0.449 6.771 0.738 1.00 0.00 N ATOM 65 CA GLY A 5 -0.285 7.625 -0.231 1.00 0.00 C ATOM 66 C GLY A 5 -0.148 6.993 -1.611 1.00 0.00 C ATOM 67 O GLY A 5 -1.019 7.099 -2.450 1.00 0.00 O ATOM 0 H GLY A 5 -0.055 5.945 1.059 1.00 0.00 H new ATOM 0 HA2 GLY A 5 -1.335 7.704 0.050 1.00 0.00 H new ATOM 0 HA3 GLY A 5 0.122 8.636 -0.233 1.00 0.00 H new ATOM 71 N ALA A 6 0.943 6.313 -1.840 1.00 0.00 N ATOM 72 CA ALA A 6 1.141 5.648 -3.152 1.00 0.00 C ATOM 73 C ALA A 6 0.165 4.479 -3.253 1.00 0.00 C ATOM 74 O ALA A 6 0.543 3.333 -3.124 1.00 0.00 O ATOM 75 CB ALA A 6 2.576 5.130 -3.257 1.00 0.00 C ATOM 0 H ALA A 6 1.704 6.191 -1.172 1.00 0.00 H new ATOM 0 HA ALA A 6 0.962 6.357 -3.961 1.00 0.00 H new ATOM 0 HB1 ALA A 6 2.717 4.642 -4.222 1.00 0.00 H new ATOM 0 HB2 ALA A 6 3.272 5.964 -3.167 1.00 0.00 H new ATOM 0 HB3 ALA A 6 2.764 4.413 -2.457 1.00 0.00 H new ATOM 81 N LYS A 7 -1.092 4.780 -3.462 1.00 0.00 N ATOM 82 CA LYS A 7 -2.137 3.721 -3.566 1.00 0.00 C ATOM 83 C LYS A 7 -1.554 2.454 -4.188 1.00 0.00 C ATOM 84 O LYS A 7 -0.609 2.500 -4.951 1.00 0.00 O ATOM 85 CB LYS A 7 -3.273 4.235 -4.444 1.00 0.00 C ATOM 86 CG LYS A 7 -2.771 4.353 -5.880 1.00 0.00 C ATOM 87 CD LYS A 7 -2.960 5.787 -6.380 1.00 0.00 C ATOM 88 CE LYS A 7 -2.479 5.888 -7.828 1.00 0.00 C ATOM 89 NZ LYS A 7 -3.531 5.358 -8.742 1.00 0.00 N ATOM 0 H LYS A 7 -1.442 5.732 -3.566 1.00 0.00 H new ATOM 0 HA LYS A 7 -2.506 3.483 -2.568 1.00 0.00 H new ATOM 0 HB2 LYS A 7 -4.124 3.555 -4.396 1.00 0.00 H new ATOM 0 HB3 LYS A 7 -3.619 5.204 -4.084 1.00 0.00 H new ATOM 0 HG2 LYS A 7 -1.718 4.077 -5.930 1.00 0.00 H new ATOM 0 HG3 LYS A 7 -3.314 3.660 -6.523 1.00 0.00 H new ATOM 0 HD2 LYS A 7 -4.010 6.072 -6.313 1.00 0.00 H new ATOM 0 HD3 LYS A 7 -2.402 6.480 -5.751 1.00 0.00 H new ATOM 0 HE2 LYS A 7 -2.256 6.926 -8.076 1.00 0.00 H new ATOM 0 HE3 LYS A 7 -1.555 5.324 -7.955 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 -3.224 5.474 -9.729 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 -3.687 4.349 -8.544 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 -4.417 5.881 -8.592 1.00 0.00 H new ATOM 103 N CYS A 8 -2.107 1.318 -3.866 1.00 0.00 N ATOM 104 CA CYS A 8 -1.575 0.051 -4.435 1.00 0.00 C ATOM 105 C CYS A 8 -2.524 -1.109 -4.125 1.00 0.00 C ATOM 106 O CYS A 8 -3.660 -0.911 -3.744 1.00 0.00 O ATOM 107 CB CYS A 8 -0.191 -0.236 -3.838 1.00 0.00 C ATOM 108 SG CYS A 8 -0.037 0.445 -2.186 1.00 0.00 S ATOM 0 H CYS A 8 -2.902 1.213 -3.235 1.00 0.00 H new ATOM 0 HA CYS A 8 -1.491 0.154 -5.517 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -0.023 -1.312 -3.807 1.00 0.00 H new ATOM 0 HB3 CYS A 8 0.580 0.188 -4.481 1.00 0.00 H new ATOM 113 N SER A 9 -2.069 -2.321 -4.299 1.00 0.00 N ATOM 114 CA SER A 9 -2.945 -3.494 -4.028 1.00 0.00 C ATOM 115 C SER A 9 -2.735 -3.964 -2.580 1.00 0.00 C ATOM 116 O SER A 9 -2.936 -3.209 -1.651 1.00 0.00 O ATOM 117 CB SER A 9 -2.597 -4.613 -5.014 1.00 0.00 C ATOM 118 OG SER A 9 -3.056 -4.251 -6.311 1.00 0.00 O ATOM 0 H SER A 9 -1.127 -2.548 -4.618 1.00 0.00 H new ATOM 0 HA SER A 9 -3.992 -3.221 -4.156 1.00 0.00 H new ATOM 0 HB2 SER A 9 -1.520 -4.779 -5.029 1.00 0.00 H new ATOM 0 HB3 SER A 9 -3.059 -5.549 -4.699 1.00 0.00 H new ATOM 0 HG SER A 9 -2.834 -4.963 -6.947 1.00 0.00 H new ATOM 124 N ARG A 10 -2.337 -5.192 -2.368 1.00 0.00 N ATOM 125 CA ARG A 10 -2.129 -5.668 -0.973 1.00 0.00 C ATOM 126 C ARG A 10 -0.925 -6.606 -0.931 1.00 0.00 C ATOM 127 O ARG A 10 -0.933 -7.666 -1.520 1.00 0.00 O ATOM 128 CB ARG A 10 -3.372 -6.422 -0.497 1.00 0.00 C ATOM 129 CG ARG A 10 -4.438 -5.418 -0.056 1.00 0.00 C ATOM 130 CD ARG A 10 -5.340 -6.062 0.998 1.00 0.00 C ATOM 131 NE ARG A 10 -6.561 -6.607 0.342 1.00 0.00 N ATOM 132 CZ ARG A 10 -7.321 -7.460 0.977 1.00 0.00 C ATOM 133 NH1 ARG A 10 -7.012 -7.839 2.187 1.00 0.00 N ATOM 134 NH2 ARG A 10 -8.389 -7.936 0.398 1.00 0.00 N ATOM 0 H ARG A 10 -2.149 -5.880 -3.097 1.00 0.00 H new ATOM 0 HA ARG A 10 -1.951 -4.812 -0.322 1.00 0.00 H new ATOM 0 HB2 ARG A 10 -3.759 -7.051 -1.299 1.00 0.00 H new ATOM 0 HB3 ARG A 10 -3.115 -7.083 0.331 1.00 0.00 H new ATOM 0 HG2 ARG A 10 -3.965 -4.525 0.352 1.00 0.00 H new ATOM 0 HG3 ARG A 10 -5.032 -5.101 -0.914 1.00 0.00 H new ATOM 0 HD2 ARG A 10 -4.804 -6.860 1.512 1.00 0.00 H new ATOM 0 HD3 ARG A 10 -5.618 -5.326 1.753 1.00 0.00 H new ATOM 0 HE ARG A 10 -6.804 -6.314 -0.604 1.00 0.00 H new ATOM 0 HH11 ARG A 10 -6.176 -7.469 2.639 1.00 0.00 H new ATOM 0 HH12 ARG A 10 -7.607 -8.505 2.680 1.00 0.00 H new ATOM 0 HH21 ARG A 10 -8.630 -7.642 -0.549 1.00 0.00 H new ATOM 0 HH22 ARG A 10 -8.983 -8.602 0.892 1.00 0.00 H new ATOM 148 N LEU A 11 0.107 -6.215 -0.239 1.00 0.00 N ATOM 149 CA LEU A 11 1.327 -7.069 -0.146 1.00 0.00 C ATOM 150 C LEU A 11 2.133 -6.957 -1.441 1.00 0.00 C ATOM 151 O LEU A 11 2.800 -7.886 -1.850 1.00 0.00 O ATOM 152 CB LEU A 11 0.932 -8.530 0.093 1.00 0.00 C ATOM 153 CG LEU A 11 -0.089 -8.637 1.237 1.00 0.00 C ATOM 154 CD1 LEU A 11 0.185 -9.918 2.016 1.00 0.00 C ATOM 155 CD2 LEU A 11 0.029 -7.444 2.198 1.00 0.00 C ATOM 0 H LEU A 11 0.160 -5.333 0.271 1.00 0.00 H new ATOM 0 HA LEU A 11 1.936 -6.727 0.691 1.00 0.00 H new ATOM 0 HB2 LEU A 11 0.509 -8.951 -0.819 1.00 0.00 H new ATOM 0 HB3 LEU A 11 1.818 -9.117 0.334 1.00 0.00 H new ATOM 0 HG LEU A 11 -1.092 -8.643 0.810 1.00 0.00 H new ATOM 0 HD11 LEU A 11 -0.532 -10.008 2.832 1.00 0.00 H new ATOM 0 HD12 LEU A 11 0.088 -10.776 1.351 1.00 0.00 H new ATOM 0 HD13 LEU A 11 1.196 -9.887 2.423 1.00 0.00 H new ATOM 0 HD21 LEU A 11 -0.705 -7.546 2.997 1.00 0.00 H new ATOM 0 HD22 LEU A 11 1.031 -7.420 2.627 1.00 0.00 H new ATOM 0 HD23 LEU A 11 -0.155 -6.518 1.653 1.00 0.00 H new ATOM 167 N MET A 12 2.084 -5.823 -2.084 1.00 0.00 N ATOM 168 CA MET A 12 2.856 -5.649 -3.345 1.00 0.00 C ATOM 169 C MET A 12 4.323 -5.380 -2.987 1.00 0.00 C ATOM 170 O MET A 12 5.217 -5.563 -3.789 1.00 0.00 O ATOM 171 CB MET A 12 2.277 -4.475 -4.139 1.00 0.00 C ATOM 172 CG MET A 12 1.328 -5.009 -5.217 1.00 0.00 C ATOM 173 SD MET A 12 2.033 -4.696 -6.855 1.00 0.00 S ATOM 174 CE MET A 12 1.163 -6.014 -7.737 1.00 0.00 C ATOM 0 H MET A 12 1.543 -5.010 -1.790 1.00 0.00 H new ATOM 0 HA MET A 12 2.791 -6.548 -3.957 1.00 0.00 H new ATOM 0 HB2 MET A 12 1.743 -3.798 -3.472 1.00 0.00 H new ATOM 0 HB3 MET A 12 3.081 -3.901 -4.599 1.00 0.00 H new ATOM 0 HG2 MET A 12 1.167 -6.078 -5.077 1.00 0.00 H new ATOM 0 HG3 MET A 12 0.355 -4.526 -5.131 1.00 0.00 H new ATOM 0 HE1 MET A 12 1.455 -6.003 -8.787 1.00 0.00 H new ATOM 0 HE2 MET A 12 1.421 -6.978 -7.298 1.00 0.00 H new ATOM 0 HE3 MET A 12 0.087 -5.856 -7.658 1.00 0.00 H new ATOM 184 N TYR A 13 4.569 -4.973 -1.770 1.00 0.00 N ATOM 185 CA TYR A 13 5.971 -4.717 -1.317 1.00 0.00 C ATOM 186 C TYR A 13 6.615 -3.570 -2.108 1.00 0.00 C ATOM 187 O TYR A 13 7.642 -3.742 -2.733 1.00 0.00 O ATOM 188 CB TYR A 13 6.796 -5.991 -1.503 1.00 0.00 C ATOM 189 CG TYR A 13 6.580 -6.910 -0.326 1.00 0.00 C ATOM 190 CD1 TYR A 13 7.000 -6.524 0.952 1.00 0.00 C ATOM 191 CD2 TYR A 13 5.964 -8.152 -0.515 1.00 0.00 C ATOM 192 CE1 TYR A 13 6.804 -7.380 2.043 1.00 0.00 C ATOM 193 CE2 TYR A 13 5.768 -9.008 0.576 1.00 0.00 C ATOM 194 CZ TYR A 13 6.189 -8.622 1.854 1.00 0.00 C ATOM 195 OH TYR A 13 5.998 -9.467 2.928 1.00 0.00 O ATOM 0 H TYR A 13 3.853 -4.805 -1.063 1.00 0.00 H new ATOM 0 HA TYR A 13 5.947 -4.430 -0.266 1.00 0.00 H new ATOM 0 HB2 TYR A 13 6.506 -6.492 -2.427 1.00 0.00 H new ATOM 0 HB3 TYR A 13 7.853 -5.742 -1.594 1.00 0.00 H new ATOM 0 HD1 TYR A 13 7.476 -5.565 1.097 1.00 0.00 H new ATOM 0 HD2 TYR A 13 5.640 -8.450 -1.501 1.00 0.00 H new ATOM 0 HE1 TYR A 13 7.127 -7.081 3.029 1.00 0.00 H new ATOM 0 HE2 TYR A 13 5.292 -9.966 0.431 1.00 0.00 H new ATOM 0 HH TYR A 13 5.557 -10.288 2.624 1.00 0.00 H new ATOM 205 N ASP A 14 6.036 -2.399 -2.076 1.00 0.00 N ATOM 206 CA ASP A 14 6.636 -1.251 -2.812 1.00 0.00 C ATOM 207 C ASP A 14 6.824 -0.064 -1.856 1.00 0.00 C ATOM 208 O ASP A 14 7.528 0.879 -2.155 1.00 0.00 O ATOM 209 CB ASP A 14 5.710 -0.836 -3.951 1.00 0.00 C ATOM 210 CG ASP A 14 5.287 -2.073 -4.745 1.00 0.00 C ATOM 211 OD1 ASP A 14 4.913 -3.053 -4.125 1.00 0.00 O ATOM 212 OD2 ASP A 14 5.345 -2.017 -5.963 1.00 0.00 O ATOM 0 H ASP A 14 5.174 -2.189 -1.572 1.00 0.00 H new ATOM 0 HA ASP A 14 7.603 -1.550 -3.215 1.00 0.00 H new ATOM 0 HB2 ASP A 14 4.831 -0.329 -3.552 1.00 0.00 H new ATOM 0 HB3 ASP A 14 6.217 -0.127 -4.606 1.00 0.00 H new ATOM 217 N CYS A 15 6.197 -0.104 -0.709 1.00 0.00 N ATOM 218 CA CYS A 15 6.335 1.018 0.267 1.00 0.00 C ATOM 219 C CYS A 15 7.705 0.972 0.913 1.00 0.00 C ATOM 220 O CYS A 15 8.155 -0.041 1.408 1.00 0.00 O ATOM 221 CB CYS A 15 5.254 0.903 1.347 1.00 0.00 C ATOM 222 SG CYS A 15 3.719 0.294 0.607 1.00 0.00 S ATOM 0 H CYS A 15 5.593 -0.868 -0.405 1.00 0.00 H new ATOM 0 HA CYS A 15 6.218 1.965 -0.261 1.00 0.00 H new ATOM 0 HB2 CYS A 15 5.583 0.226 2.135 1.00 0.00 H new ATOM 0 HB3 CYS A 15 5.085 1.874 1.812 1.00 0.00 H new ATOM 227 N CYS A 16 8.359 2.085 0.893 1.00 0.00 N ATOM 228 CA CYS A 16 9.707 2.189 1.479 1.00 0.00 C ATOM 229 C CYS A 16 9.655 1.867 2.975 1.00 0.00 C ATOM 230 O CYS A 16 10.658 1.565 3.591 1.00 0.00 O ATOM 231 CB CYS A 16 10.177 3.620 1.278 1.00 0.00 C ATOM 232 SG CYS A 16 11.874 3.600 0.669 1.00 0.00 S ATOM 0 H CYS A 16 8.006 2.950 0.484 1.00 0.00 H new ATOM 0 HA CYS A 16 10.389 1.485 1.002 1.00 0.00 H new ATOM 0 HB2 CYS A 16 9.528 4.133 0.568 1.00 0.00 H new ATOM 0 HB3 CYS A 16 10.120 4.170 2.217 1.00 0.00 H new ATOM 237 N THR A 17 8.493 1.930 3.567 1.00 0.00 N ATOM 238 CA THR A 17 8.382 1.628 5.021 1.00 0.00 C ATOM 239 C THR A 17 7.476 0.407 5.216 1.00 0.00 C ATOM 240 O THR A 17 7.832 -0.698 4.854 1.00 0.00 O ATOM 241 CB THR A 17 7.804 2.844 5.751 1.00 0.00 C ATOM 242 OG1 THR A 17 6.622 3.276 5.088 1.00 0.00 O ATOM 243 CG2 THR A 17 8.836 3.976 5.758 1.00 0.00 C ATOM 0 H THR A 17 7.617 2.177 3.106 1.00 0.00 H new ATOM 0 HA THR A 17 9.367 1.407 5.432 1.00 0.00 H new ATOM 0 HB THR A 17 7.563 2.572 6.779 1.00 0.00 H new ATOM 0 HG1 THR A 17 6.250 4.053 5.555 1.00 0.00 H new ATOM 0 HG21 THR A 17 8.424 4.841 6.278 1.00 0.00 H new ATOM 0 HG22 THR A 17 9.739 3.642 6.269 1.00 0.00 H new ATOM 0 HG23 THR A 17 9.081 4.252 4.732 1.00 0.00 H new ATOM 251 N GLY A 18 6.314 0.586 5.781 1.00 0.00 N ATOM 252 CA GLY A 18 5.404 -0.576 5.988 1.00 0.00 C ATOM 253 C GLY A 18 5.047 -1.195 4.636 1.00 0.00 C ATOM 254 O GLY A 18 5.818 -1.149 3.698 1.00 0.00 O ATOM 0 H GLY A 18 5.956 1.484 6.107 1.00 0.00 H new ATOM 0 HA2 GLY A 18 5.885 -1.319 6.624 1.00 0.00 H new ATOM 0 HA3 GLY A 18 4.499 -0.255 6.503 1.00 0.00 H new ATOM 258 N SER A 19 3.884 -1.774 4.530 1.00 0.00 N ATOM 259 CA SER A 19 3.476 -2.399 3.241 1.00 0.00 C ATOM 260 C SER A 19 2.282 -1.640 2.656 1.00 0.00 C ATOM 261 O SER A 19 1.961 -0.546 3.078 1.00 0.00 O ATOM 262 CB SER A 19 3.083 -3.856 3.487 1.00 0.00 C ATOM 263 OG SER A 19 1.920 -3.898 4.301 1.00 0.00 O ATOM 0 H SER A 19 3.197 -1.842 5.281 1.00 0.00 H new ATOM 0 HA SER A 19 4.308 -2.358 2.538 1.00 0.00 H new ATOM 0 HB2 SER A 19 2.895 -4.359 2.538 1.00 0.00 H new ATOM 0 HB3 SER A 19 3.901 -4.388 3.973 1.00 0.00 H new ATOM 0 HG SER A 19 1.665 -4.831 4.459 1.00 0.00 H new ATOM 269 N CYS A 20 1.624 -2.212 1.685 1.00 0.00 N ATOM 270 CA CYS A 20 0.453 -1.528 1.071 1.00 0.00 C ATOM 271 C CYS A 20 -0.816 -1.876 1.852 1.00 0.00 C ATOM 272 O CYS A 20 -1.429 -2.904 1.643 1.00 0.00 O ATOM 273 CB CYS A 20 0.334 -1.952 -0.385 1.00 0.00 C ATOM 274 SG CYS A 20 1.321 -0.786 -1.348 1.00 0.00 S ATOM 0 H CYS A 20 1.848 -3.125 1.290 1.00 0.00 H new ATOM 0 HA CYS A 20 0.588 -0.447 1.109 1.00 0.00 H new ATOM 0 HB2 CYS A 20 0.696 -2.971 -0.522 1.00 0.00 H new ATOM 0 HB3 CYS A 20 -0.707 -1.937 -0.708 1.00 0.00 H new ATOM 279 N ARG A 21 -1.206 -1.019 2.758 1.00 0.00 N ATOM 280 CA ARG A 21 -2.427 -1.277 3.573 1.00 0.00 C ATOM 281 C ARG A 21 -3.544 -0.342 3.115 1.00 0.00 C ATOM 282 O ARG A 21 -3.321 0.582 2.357 1.00 0.00 O ATOM 283 CB ARG A 21 -2.116 -1.009 5.049 1.00 0.00 C ATOM 284 CG ARG A 21 -3.174 -1.675 5.930 1.00 0.00 C ATOM 285 CD ARG A 21 -2.633 -1.818 7.352 1.00 0.00 C ATOM 286 NE ARG A 21 -3.387 -0.911 8.262 1.00 0.00 N ATOM 287 CZ ARG A 21 -3.296 -1.055 9.556 1.00 0.00 C ATOM 288 NH1 ARG A 21 -2.527 -1.983 10.060 1.00 0.00 N ATOM 289 NH2 ARG A 21 -3.970 -0.267 10.348 1.00 0.00 N ATOM 0 H ARG A 21 -0.726 -0.144 2.969 1.00 0.00 H new ATOM 0 HA ARG A 21 -2.741 -2.313 3.447 1.00 0.00 H new ATOM 0 HB2 ARG A 21 -1.127 -1.394 5.298 1.00 0.00 H new ATOM 0 HB3 ARG A 21 -2.096 0.064 5.237 1.00 0.00 H new ATOM 0 HG2 ARG A 21 -4.087 -1.079 5.935 1.00 0.00 H new ATOM 0 HG3 ARG A 21 -3.434 -2.654 5.528 1.00 0.00 H new ATOM 0 HD2 ARG A 21 -2.730 -2.851 7.688 1.00 0.00 H new ATOM 0 HD3 ARG A 21 -1.571 -1.574 7.375 1.00 0.00 H new ATOM 0 HE ARG A 21 -3.976 -0.175 7.873 1.00 0.00 H new ATOM 0 HH11 ARG A 21 -1.996 -2.597 9.442 1.00 0.00 H new ATOM 0 HH12 ARG A 21 -2.457 -2.094 11.072 1.00 0.00 H new ATOM 0 HH21 ARG A 21 -4.567 0.461 9.956 1.00 0.00 H new ATOM 0 HH22 ARG A 21 -3.900 -0.379 11.359 1.00 0.00 H new ATOM 303 N SER A 22 -4.751 -0.574 3.557 1.00 0.00 N ATOM 304 CA SER A 22 -5.875 0.305 3.129 1.00 0.00 C ATOM 305 C SER A 22 -5.873 0.409 1.603 1.00 0.00 C ATOM 306 O SER A 22 -6.432 1.323 1.032 1.00 0.00 O ATOM 307 CB SER A 22 -5.695 1.700 3.731 1.00 0.00 C ATOM 308 OG SER A 22 -6.953 2.359 3.775 1.00 0.00 O ATOM 0 H SER A 22 -5.006 -1.330 4.192 1.00 0.00 H new ATOM 0 HA SER A 22 -6.820 -0.117 3.472 1.00 0.00 H new ATOM 0 HB2 SER A 22 -5.276 1.624 4.734 1.00 0.00 H new ATOM 0 HB3 SER A 22 -4.990 2.278 3.134 1.00 0.00 H new ATOM 0 HG SER A 22 -7.370 2.327 2.889 1.00 0.00 H new ATOM 314 N GLY A 23 -5.245 -0.523 0.936 1.00 0.00 N ATOM 315 CA GLY A 23 -5.205 -0.475 -0.550 1.00 0.00 C ATOM 316 C GLY A 23 -4.161 0.546 -1.007 1.00 0.00 C ATOM 317 O GLY A 23 -3.996 0.790 -2.186 1.00 0.00 O ATOM 0 H GLY A 23 -4.759 -1.314 1.358 1.00 0.00 H new ATOM 0 HA2 GLY A 23 -4.963 -1.460 -0.949 1.00 0.00 H new ATOM 0 HA3 GLY A 23 -6.186 -0.206 -0.941 1.00 0.00 H new ATOM 321 N LYS A 24 -3.453 1.153 -0.089 1.00 0.00 N ATOM 322 CA LYS A 24 -2.428 2.158 -0.491 1.00 0.00 C ATOM 323 C LYS A 24 -1.178 2.015 0.370 1.00 0.00 C ATOM 324 O LYS A 24 -1.232 1.589 1.507 1.00 0.00 O ATOM 325 CB LYS A 24 -2.985 3.568 -0.310 1.00 0.00 C ATOM 326 CG LYS A 24 -4.380 3.632 -0.913 1.00 0.00 C ATOM 327 CD LYS A 24 -5.144 4.810 -0.307 1.00 0.00 C ATOM 328 CE LYS A 24 -6.302 5.193 -1.227 1.00 0.00 C ATOM 329 NZ LYS A 24 -5.758 5.741 -2.502 1.00 0.00 N ATOM 0 H LYS A 24 -3.541 0.996 0.915 1.00 0.00 H new ATOM 0 HA LYS A 24 -2.173 1.987 -1.537 1.00 0.00 H new ATOM 0 HB2 LYS A 24 -3.021 3.825 0.749 1.00 0.00 H new ATOM 0 HB3 LYS A 24 -2.332 4.295 -0.793 1.00 0.00 H new ATOM 0 HG2 LYS A 24 -4.315 3.745 -1.995 1.00 0.00 H new ATOM 0 HG3 LYS A 24 -4.914 2.701 -0.721 1.00 0.00 H new ATOM 0 HD2 LYS A 24 -5.522 4.543 0.680 1.00 0.00 H new ATOM 0 HD3 LYS A 24 -4.476 5.660 -0.173 1.00 0.00 H new ATOM 0 HE2 LYS A 24 -6.925 4.321 -1.429 1.00 0.00 H new ATOM 0 HE3 LYS A 24 -6.938 5.933 -0.741 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 -6.425 6.436 -2.894 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 -4.844 6.203 -2.319 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 -5.624 4.967 -3.183 1.00 0.00 H new ATOM 343 N CYS A 25 -0.051 2.373 -0.172 1.00 0.00 N ATOM 344 CA CYS A 25 1.215 2.267 0.607 1.00 0.00 C ATOM 345 C CYS A 25 1.067 3.030 1.923 1.00 0.00 C ATOM 346 O CYS A 25 0.065 3.678 2.158 1.00 0.00 O ATOM 347 CB CYS A 25 2.366 2.878 -0.196 1.00 0.00 C ATOM 348 SG CYS A 25 3.368 1.560 -0.929 1.00 0.00 S ATOM 0 H CYS A 25 0.051 2.735 -1.120 1.00 0.00 H new ATOM 0 HA CYS A 25 1.426 1.217 0.809 1.00 0.00 H new ATOM 0 HB2 CYS A 25 1.972 3.526 -0.979 1.00 0.00 H new ATOM 0 HB3 CYS A 25 2.984 3.500 0.452 1.00 0.00 H new HETATM 353 N NH2 A 26 2.032 2.982 2.798 1.00 0.00 N TER 355 NH2 A 26