USER MOD reduce.3.24.130724 H: found=0, std=0, add=176, rem=0, adj=8 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 Set 1.1: A 22 SER OG : rot 180:sc= 0 USER MOD Set 1.2: A 24 LYS NZ :NH3+ -103:sc= -0.556 (180deg=-1.48!) USER MOD Set 2.1: A 13 TYR OH : rot -100:sc= -4.59! USER MOD Set 2.2: A 19 SER OG : rot -6:sc= 0.284 USER MOD Single : A 1 CYS N :NH3+ -158:sc= 1.06 (180deg=0.492) 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+ -130:sc= 0.0248 (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 17 THR OG1 : rot 51:sc= 0.0836 USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 1 -1.362 -8.042 4.849 1.00 0.00 N ATOM 2 CA CYS A 1 -1.281 -7.001 3.785 1.00 0.00 C ATOM 3 C CYS A 1 -2.210 -7.362 2.633 1.00 0.00 C ATOM 4 O CYS A 1 -3.011 -8.273 2.713 1.00 0.00 O ATOM 5 CB CYS A 1 0.138 -6.922 3.232 1.00 0.00 C ATOM 6 SG CYS A 1 0.873 -8.573 3.187 1.00 0.00 S ATOM 0 H1 CYS A 1 -1.046 -7.639 5.754 1.00 0.00 H new ATOM 0 H2 CYS A 1 -2.345 -8.369 4.940 1.00 0.00 H new ATOM 0 H3 CYS A 1 -0.752 -8.845 4.596 1.00 0.00 H new ATOM 0 HA CYS A 1 -1.569 -6.045 4.223 1.00 0.00 H new ATOM 0 HB2 CYS A 1 0.124 -6.493 2.230 1.00 0.00 H new ATOM 0 HB3 CYS A 1 0.743 -6.262 3.853 1.00 0.00 H new ATOM 13 N LYS A 2 -2.079 -6.653 1.554 1.00 0.00 N ATOM 14 CA LYS A 2 -2.902 -6.917 0.358 1.00 0.00 C ATOM 15 C LYS A 2 -1.957 -7.136 -0.813 1.00 0.00 C ATOM 16 O LYS A 2 -0.863 -7.642 -0.663 1.00 0.00 O ATOM 17 CB LYS A 2 -3.789 -5.703 0.091 1.00 0.00 C ATOM 18 CG LYS A 2 -4.517 -5.307 1.378 1.00 0.00 C ATOM 19 CD LYS A 2 -5.944 -5.853 1.344 1.00 0.00 C ATOM 20 CE LYS A 2 -6.932 -4.693 1.217 1.00 0.00 C ATOM 21 NZ LYS A 2 -7.198 -4.117 2.567 1.00 0.00 N ATOM 0 H LYS A 2 -1.418 -5.883 1.452 1.00 0.00 H new ATOM 0 HA LYS A 2 -3.534 -7.794 0.500 1.00 0.00 H new ATOM 0 HB2 LYS A 2 -3.185 -4.870 -0.268 1.00 0.00 H new ATOM 0 HB3 LYS A 2 -4.512 -5.933 -0.692 1.00 0.00 H new ATOM 0 HG2 LYS A 2 -3.986 -5.701 2.245 1.00 0.00 H new ATOM 0 HG3 LYS A 2 -4.534 -4.222 1.480 1.00 0.00 H new ATOM 0 HD2 LYS A 2 -6.062 -6.539 0.505 1.00 0.00 H new ATOM 0 HD3 LYS A 2 -6.149 -6.421 2.251 1.00 0.00 H new ATOM 0 HE2 LYS A 2 -6.527 -3.927 0.556 1.00 0.00 H new ATOM 0 HE3 LYS A 2 -7.862 -5.041 0.768 1.00 0.00 H new ATOM 0 HZ1 LYS A 2 -7.870 -3.328 2.481 1.00 0.00 H new ATOM 0 HZ2 LYS A 2 -7.602 -4.850 3.184 1.00 0.00 H new ATOM 0 HZ3 LYS A 2 -6.308 -3.771 2.978 1.00 0.00 H new ATOM 35 N GLY A 3 -2.368 -6.749 -1.967 1.00 0.00 N ATOM 36 CA GLY A 3 -1.510 -6.912 -3.157 1.00 0.00 C ATOM 37 C GLY A 3 -1.532 -5.621 -3.969 1.00 0.00 C ATOM 38 O GLY A 3 -1.533 -4.526 -3.438 1.00 0.00 O ATOM 0 H GLY A 3 -3.276 -6.319 -2.145 1.00 0.00 H new ATOM 0 HA2 GLY A 3 -0.490 -7.149 -2.855 1.00 0.00 H new ATOM 0 HA3 GLY A 3 -1.864 -7.745 -3.765 1.00 0.00 H new ATOM 42 N LYS A 4 -1.552 -5.747 -5.255 1.00 0.00 N ATOM 43 CA LYS A 4 -1.562 -4.550 -6.127 1.00 0.00 C ATOM 44 C LYS A 4 -2.971 -3.980 -6.221 1.00 0.00 C ATOM 45 O LYS A 4 -3.947 -4.703 -6.274 1.00 0.00 O ATOM 46 CB LYS A 4 -1.081 -4.925 -7.529 1.00 0.00 C ATOM 47 CG LYS A 4 0.204 -5.746 -7.436 1.00 0.00 C ATOM 48 CD LYS A 4 0.667 -6.123 -8.843 1.00 0.00 C ATOM 49 CE LYS A 4 -0.223 -7.240 -9.393 1.00 0.00 C ATOM 50 NZ LYS A 4 0.628 -8.294 -10.012 1.00 0.00 N ATOM 0 H LYS A 4 -1.562 -6.639 -5.749 1.00 0.00 H new ATOM 0 HA LYS A 4 -0.896 -3.801 -5.697 1.00 0.00 H new ATOM 0 HB2 LYS A 4 -1.851 -5.497 -8.046 1.00 0.00 H new ATOM 0 HB3 LYS A 4 -0.905 -4.023 -8.116 1.00 0.00 H new ATOM 0 HG2 LYS A 4 0.979 -5.173 -6.927 1.00 0.00 H new ATOM 0 HG3 LYS A 4 0.032 -6.645 -6.844 1.00 0.00 H new ATOM 0 HD2 LYS A 4 0.622 -5.252 -9.497 1.00 0.00 H new ATOM 0 HD3 LYS A 4 1.706 -6.450 -8.819 1.00 0.00 H new ATOM 0 HE2 LYS A 4 -0.825 -7.668 -8.591 1.00 0.00 H new ATOM 0 HE3 LYS A 4 -0.916 -6.837 -10.132 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 0.023 -9.053 -10.386 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 1.184 -7.880 -10.788 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 1.272 -8.686 -9.295 1.00 0.00 H new ATOM 64 N GLY A 5 -3.081 -2.685 -6.251 1.00 0.00 N ATOM 65 CA GLY A 5 -4.423 -2.058 -6.353 1.00 0.00 C ATOM 66 C GLY A 5 -5.083 -2.047 -4.980 1.00 0.00 C ATOM 67 O GLY A 5 -6.154 -1.500 -4.803 1.00 0.00 O ATOM 0 H GLY A 5 -2.298 -2.032 -6.209 1.00 0.00 H new ATOM 0 HA2 GLY A 5 -4.333 -1.041 -6.733 1.00 0.00 H new ATOM 0 HA3 GLY A 5 -5.041 -2.610 -7.061 1.00 0.00 H new ATOM 71 N ALA A 6 -4.462 -2.642 -3.997 1.00 0.00 N ATOM 72 CA ALA A 6 -5.085 -2.640 -2.649 1.00 0.00 C ATOM 73 C ALA A 6 -4.813 -1.301 -1.976 1.00 0.00 C ATOM 74 O ALA A 6 -3.692 -0.832 -1.934 1.00 0.00 O ATOM 75 CB ALA A 6 -4.494 -3.760 -1.803 1.00 0.00 C ATOM 0 H ALA A 6 -3.565 -3.121 -4.069 1.00 0.00 H new ATOM 0 HA ALA A 6 -6.159 -2.795 -2.747 1.00 0.00 H new ATOM 0 HB1 ALA A 6 -4.956 -3.752 -0.816 1.00 0.00 H new ATOM 0 HB2 ALA A 6 -4.684 -4.719 -2.285 1.00 0.00 H new ATOM 0 HB3 ALA A 6 -3.419 -3.611 -1.702 1.00 0.00 H new ATOM 81 N LYS A 7 -5.824 -0.681 -1.442 1.00 0.00 N ATOM 82 CA LYS A 7 -5.606 0.625 -0.768 1.00 0.00 C ATOM 83 C LYS A 7 -4.646 0.407 0.396 1.00 0.00 C ATOM 84 O LYS A 7 -4.790 -0.525 1.160 1.00 0.00 O ATOM 85 CB LYS A 7 -6.937 1.173 -0.245 1.00 0.00 C ATOM 86 CG LYS A 7 -7.759 1.724 -1.412 1.00 0.00 C ATOM 87 CD LYS A 7 -8.692 0.634 -1.943 1.00 0.00 C ATOM 88 CE LYS A 7 -8.343 0.330 -3.401 1.00 0.00 C ATOM 89 NZ LYS A 7 -9.076 -0.889 -3.846 1.00 0.00 N ATOM 0 H LYS A 7 -6.786 -1.019 -1.443 1.00 0.00 H new ATOM 0 HA LYS A 7 -5.188 1.344 -1.473 1.00 0.00 H new ATOM 0 HB2 LYS A 7 -7.492 0.385 0.264 1.00 0.00 H new ATOM 0 HB3 LYS A 7 -6.755 1.959 0.488 1.00 0.00 H new ATOM 0 HG2 LYS A 7 -8.340 2.587 -1.085 1.00 0.00 H new ATOM 0 HG3 LYS A 7 -7.096 2.068 -2.206 1.00 0.00 H new ATOM 0 HD2 LYS A 7 -8.595 -0.268 -1.339 1.00 0.00 H new ATOM 0 HD3 LYS A 7 -9.729 0.959 -1.866 1.00 0.00 H new ATOM 0 HE2 LYS A 7 -8.608 1.177 -4.033 1.00 0.00 H new ATOM 0 HE3 LYS A 7 -7.269 0.179 -3.505 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 -8.410 -1.551 -4.294 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 -9.519 -1.347 -3.024 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 -9.811 -0.621 -4.531 1.00 0.00 H new ATOM 103 N CYS A 8 -3.659 1.244 0.534 1.00 0.00 N ATOM 104 CA CYS A 8 -2.692 1.049 1.650 1.00 0.00 C ATOM 105 C CYS A 8 -2.243 2.396 2.204 1.00 0.00 C ATOM 106 O CYS A 8 -2.728 3.441 1.812 1.00 0.00 O ATOM 107 CB CYS A 8 -1.466 0.293 1.135 1.00 0.00 C ATOM 108 SG CYS A 8 -0.726 1.209 -0.242 1.00 0.00 S ATOM 0 H CYS A 8 -3.479 2.047 -0.069 1.00 0.00 H new ATOM 0 HA CYS A 8 -3.181 0.480 2.440 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -0.738 0.170 1.937 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -1.753 -0.707 0.809 1.00 0.00 H new ATOM 113 N SER A 9 -1.309 2.372 3.110 1.00 0.00 N ATOM 114 CA SER A 9 -0.802 3.637 3.700 1.00 0.00 C ATOM 115 C SER A 9 0.706 3.736 3.454 1.00 0.00 C ATOM 116 O SER A 9 1.360 2.771 3.128 1.00 0.00 O ATOM 117 CB SER A 9 -1.080 3.643 5.204 1.00 0.00 C ATOM 118 OG SER A 9 -2.149 4.539 5.481 1.00 0.00 O ATOM 0 H SER A 9 -0.872 1.523 3.469 1.00 0.00 H new ATOM 0 HA SER A 9 -1.303 4.488 3.238 1.00 0.00 H new ATOM 0 HB2 SER A 9 -1.335 2.639 5.542 1.00 0.00 H new ATOM 0 HB3 SER A 9 -0.186 3.946 5.749 1.00 0.00 H new ATOM 0 HG SER A 9 -2.331 4.544 6.444 1.00 0.00 H new ATOM 124 N ARG A 10 1.262 4.896 3.611 1.00 0.00 N ATOM 125 CA ARG A 10 2.722 5.064 3.396 1.00 0.00 C ATOM 126 C ARG A 10 3.438 4.865 4.733 1.00 0.00 C ATOM 127 O ARG A 10 4.383 4.112 4.841 1.00 0.00 O ATOM 128 CB ARG A 10 3.001 6.470 2.861 1.00 0.00 C ATOM 129 CG ARG A 10 2.230 6.680 1.556 1.00 0.00 C ATOM 130 CD ARG A 10 1.044 7.615 1.806 1.00 0.00 C ATOM 131 NE ARG A 10 1.428 9.010 1.451 1.00 0.00 N ATOM 132 CZ ARG A 10 1.072 10.001 2.221 1.00 0.00 C ATOM 133 NH1 ARG A 10 1.212 9.903 3.516 1.00 0.00 N ATOM 134 NH2 ARG A 10 0.573 11.087 1.699 1.00 0.00 N ATOM 0 H ARG A 10 0.765 5.745 3.882 1.00 0.00 H new ATOM 0 HA ARG A 10 3.082 4.333 2.672 1.00 0.00 H new ATOM 0 HB2 ARG A 10 2.702 7.217 3.597 1.00 0.00 H new ATOM 0 HB3 ARG A 10 4.070 6.600 2.690 1.00 0.00 H new ATOM 0 HG2 ARG A 10 2.888 7.105 0.798 1.00 0.00 H new ATOM 0 HG3 ARG A 10 1.877 5.723 1.172 1.00 0.00 H new ATOM 0 HD2 ARG A 10 0.187 7.300 1.211 1.00 0.00 H new ATOM 0 HD3 ARG A 10 0.742 7.565 2.852 1.00 0.00 H new ATOM 0 HE ARG A 10 1.969 9.190 0.606 1.00 0.00 H new ATOM 0 HH11 ARG A 10 1.599 9.052 3.924 1.00 0.00 H new ATOM 0 HH12 ARG A 10 0.934 10.677 4.119 1.00 0.00 H new ATOM 0 HH21 ARG A 10 0.461 11.162 0.688 1.00 0.00 H new ATOM 0 HH22 ARG A 10 0.295 11.861 2.302 1.00 0.00 H new ATOM 148 N LEU A 11 2.979 5.531 5.761 1.00 0.00 N ATOM 149 CA LEU A 11 3.616 5.373 7.098 1.00 0.00 C ATOM 150 C LEU A 11 3.105 4.077 7.724 1.00 0.00 C ATOM 151 O LEU A 11 3.816 3.388 8.428 1.00 0.00 O ATOM 152 CB LEU A 11 3.239 6.553 7.995 1.00 0.00 C ATOM 153 CG LEU A 11 4.056 7.782 7.596 1.00 0.00 C ATOM 154 CD1 LEU A 11 3.306 8.564 6.518 1.00 0.00 C ATOM 155 CD2 LEU A 11 4.262 8.674 8.822 1.00 0.00 C ATOM 0 H LEU A 11 2.190 6.177 5.730 1.00 0.00 H new ATOM 0 HA LEU A 11 4.700 5.342 6.992 1.00 0.00 H new ATOM 0 HB2 LEU A 11 2.174 6.766 7.904 1.00 0.00 H new ATOM 0 HB3 LEU A 11 3.426 6.303 9.039 1.00 0.00 H new ATOM 0 HG LEU A 11 5.024 7.466 7.208 1.00 0.00 H new ATOM 0 HD11 LEU A 11 3.888 9.440 6.233 1.00 0.00 H new ATOM 0 HD12 LEU A 11 3.156 7.928 5.645 1.00 0.00 H new ATOM 0 HD13 LEU A 11 2.338 8.882 6.906 1.00 0.00 H new ATOM 0 HD21 LEU A 11 4.844 9.551 8.540 1.00 0.00 H new ATOM 0 HD22 LEU A 11 3.293 8.991 9.209 1.00 0.00 H new ATOM 0 HD23 LEU A 11 4.795 8.117 9.592 1.00 0.00 H new ATOM 167 N MET A 12 1.877 3.732 7.448 1.00 0.00 N ATOM 168 CA MET A 12 1.312 2.473 7.998 1.00 0.00 C ATOM 169 C MET A 12 1.624 1.355 7.011 1.00 0.00 C ATOM 170 O MET A 12 2.169 0.329 7.366 1.00 0.00 O ATOM 171 CB MET A 12 -0.204 2.606 8.150 1.00 0.00 C ATOM 172 CG MET A 12 -0.645 1.966 9.467 1.00 0.00 C ATOM 173 SD MET A 12 -1.100 3.260 10.646 1.00 0.00 S ATOM 174 CE MET A 12 -0.105 2.663 12.034 1.00 0.00 C ATOM 0 H MET A 12 1.240 4.272 6.862 1.00 0.00 H new ATOM 0 HA MET A 12 1.744 2.259 8.976 1.00 0.00 H new ATOM 0 HB2 MET A 12 -0.491 3.657 8.131 1.00 0.00 H new ATOM 0 HB3 MET A 12 -0.707 2.123 7.313 1.00 0.00 H new ATOM 0 HG2 MET A 12 -1.492 1.302 9.295 1.00 0.00 H new ATOM 0 HG3 MET A 12 0.161 1.355 9.874 1.00 0.00 H new ATOM 0 HE1 MET A 12 -0.237 3.327 12.888 1.00 0.00 H new ATOM 0 HE2 MET A 12 -0.424 1.656 12.304 1.00 0.00 H new ATOM 0 HE3 MET A 12 0.946 2.646 11.747 1.00 0.00 H new ATOM 184 N TYR A 13 1.306 1.563 5.762 1.00 0.00 N ATOM 185 CA TYR A 13 1.609 0.531 4.740 1.00 0.00 C ATOM 186 C TYR A 13 0.901 -0.776 5.073 1.00 0.00 C ATOM 187 O TYR A 13 0.894 -1.227 6.200 1.00 0.00 O ATOM 188 CB TYR A 13 3.103 0.313 4.715 1.00 0.00 C ATOM 189 CG TYR A 13 3.639 0.569 3.332 1.00 0.00 C ATOM 190 CD1 TYR A 13 3.287 -0.273 2.269 1.00 0.00 C ATOM 191 CD2 TYR A 13 4.490 1.653 3.116 1.00 0.00 C ATOM 192 CE1 TYR A 13 3.793 -0.023 0.987 1.00 0.00 C ATOM 193 CE2 TYR A 13 4.995 1.904 1.838 1.00 0.00 C ATOM 194 CZ TYR A 13 4.647 1.069 0.773 1.00 0.00 C ATOM 195 OH TYR A 13 5.146 1.323 -0.486 1.00 0.00 O ATOM 0 H TYR A 13 0.850 2.404 5.409 1.00 0.00 H new ATOM 0 HA TYR A 13 1.258 0.867 3.764 1.00 0.00 H new ATOM 0 HB2 TYR A 13 3.588 0.978 5.430 1.00 0.00 H new ATOM 0 HB3 TYR A 13 3.335 -0.707 5.020 1.00 0.00 H new ATOM 0 HD1 TYR A 13 2.628 -1.112 2.437 1.00 0.00 H new ATOM 0 HD2 TYR A 13 4.759 2.299 3.938 1.00 0.00 H new ATOM 0 HE1 TYR A 13 3.526 -0.670 0.165 1.00 0.00 H new ATOM 0 HE2 TYR A 13 5.654 2.743 1.673 1.00 0.00 H new ATOM 0 HH TYR A 13 6.063 0.984 -0.549 1.00 0.00 H new ATOM 205 N ASP A 14 0.303 -1.387 4.090 1.00 0.00 N ATOM 206 CA ASP A 14 -0.410 -2.668 4.333 1.00 0.00 C ATOM 207 C ASP A 14 -0.314 -3.552 3.089 1.00 0.00 C ATOM 208 O ASP A 14 -1.107 -4.448 2.898 1.00 0.00 O ATOM 209 CB ASP A 14 -1.879 -2.382 4.644 1.00 0.00 C ATOM 210 CG ASP A 14 -2.408 -3.438 5.614 1.00 0.00 C ATOM 211 OD1 ASP A 14 -2.093 -3.345 6.790 1.00 0.00 O ATOM 212 OD2 ASP A 14 -3.116 -4.325 5.166 1.00 0.00 O ATOM 0 H ASP A 14 0.278 -1.053 3.127 1.00 0.00 H new ATOM 0 HA ASP A 14 0.047 -3.183 5.178 1.00 0.00 H new ATOM 0 HB2 ASP A 14 -1.983 -1.388 5.079 1.00 0.00 H new ATOM 0 HB3 ASP A 14 -2.465 -2.391 3.725 1.00 0.00 H new ATOM 217 N CYS A 15 0.654 -3.312 2.241 1.00 0.00 N ATOM 218 CA CYS A 15 0.796 -4.149 1.013 1.00 0.00 C ATOM 219 C CYS A 15 1.804 -5.270 1.281 1.00 0.00 C ATOM 220 O CYS A 15 2.727 -5.114 2.056 1.00 0.00 O ATOM 221 CB CYS A 15 1.299 -3.289 -0.149 1.00 0.00 C ATOM 222 SG CYS A 15 0.286 -1.793 -0.286 1.00 0.00 S ATOM 0 H CYS A 15 1.350 -2.574 2.346 1.00 0.00 H new ATOM 0 HA CYS A 15 -0.174 -4.574 0.754 1.00 0.00 H new ATOM 0 HB2 CYS A 15 2.343 -3.019 0.011 1.00 0.00 H new ATOM 0 HB3 CYS A 15 1.255 -3.856 -1.079 1.00 0.00 H new ATOM 227 N CYS A 16 1.635 -6.400 0.649 1.00 0.00 N ATOM 228 CA CYS A 16 2.585 -7.525 0.873 1.00 0.00 C ATOM 229 C CYS A 16 3.888 -7.249 0.120 1.00 0.00 C ATOM 230 O CYS A 16 4.951 -7.187 0.704 1.00 0.00 O ATOM 231 CB CYS A 16 1.969 -8.831 0.365 1.00 0.00 C ATOM 232 SG CYS A 16 0.477 -9.224 1.315 1.00 0.00 S ATOM 0 H CYS A 16 0.882 -6.592 -0.011 1.00 0.00 H new ATOM 0 HA CYS A 16 2.791 -7.615 1.939 1.00 0.00 H new ATOM 0 HB2 CYS A 16 1.723 -8.739 -0.693 1.00 0.00 H new ATOM 0 HB3 CYS A 16 2.691 -9.642 0.455 1.00 0.00 H new ATOM 237 N THR A 17 3.815 -7.080 -1.172 1.00 0.00 N ATOM 238 CA THR A 17 5.048 -6.807 -1.959 1.00 0.00 C ATOM 239 C THR A 17 4.735 -5.806 -3.067 1.00 0.00 C ATOM 240 O THR A 17 4.158 -6.146 -4.082 1.00 0.00 O ATOM 241 CB THR A 17 5.559 -8.100 -2.582 1.00 0.00 C ATOM 242 OG1 THR A 17 4.462 -8.877 -3.043 1.00 0.00 O ATOM 243 CG2 THR A 17 6.355 -8.890 -1.544 1.00 0.00 C ATOM 0 H THR A 17 2.953 -7.119 -1.716 1.00 0.00 H new ATOM 0 HA THR A 17 5.810 -6.396 -1.297 1.00 0.00 H new ATOM 0 HB THR A 17 6.207 -7.862 -3.426 1.00 0.00 H new ATOM 0 HG1 THR A 17 3.881 -8.322 -3.604 1.00 0.00 H new ATOM 0 HG21 THR A 17 6.720 -9.815 -1.992 1.00 0.00 H new ATOM 0 HG22 THR A 17 7.201 -8.293 -1.203 1.00 0.00 H new ATOM 0 HG23 THR A 17 5.713 -9.126 -0.696 1.00 0.00 H new ATOM 251 N GLY A 18 5.113 -4.575 -2.883 1.00 0.00 N ATOM 252 CA GLY A 18 4.840 -3.550 -3.927 1.00 0.00 C ATOM 253 C GLY A 18 5.162 -2.163 -3.376 1.00 0.00 C ATOM 254 O GLY A 18 6.281 -1.880 -2.996 1.00 0.00 O ATOM 0 H GLY A 18 5.600 -4.233 -2.055 1.00 0.00 H new ATOM 0 HA2 GLY A 18 5.442 -3.749 -4.814 1.00 0.00 H new ATOM 0 HA3 GLY A 18 3.795 -3.597 -4.234 1.00 0.00 H new ATOM 258 N SER A 19 4.192 -1.295 -3.334 1.00 0.00 N ATOM 259 CA SER A 19 4.448 0.075 -2.814 1.00 0.00 C ATOM 260 C SER A 19 3.175 0.644 -2.187 1.00 0.00 C ATOM 261 O SER A 19 2.276 -0.077 -1.798 1.00 0.00 O ATOM 262 CB SER A 19 4.891 0.974 -3.966 1.00 0.00 C ATOM 263 OG SER A 19 5.691 2.031 -3.454 1.00 0.00 O ATOM 0 H SER A 19 3.235 -1.474 -3.637 1.00 0.00 H new ATOM 0 HA SER A 19 5.229 0.031 -2.055 1.00 0.00 H new ATOM 0 HB2 SER A 19 5.456 0.396 -4.697 1.00 0.00 H new ATOM 0 HB3 SER A 19 4.021 1.378 -4.483 1.00 0.00 H new ATOM 0 HG SER A 19 5.697 1.992 -2.475 1.00 0.00 H new ATOM 269 N CYS A 20 3.095 1.938 -2.109 1.00 0.00 N ATOM 270 CA CYS A 20 1.891 2.600 -1.539 1.00 0.00 C ATOM 271 C CYS A 20 1.873 4.024 -2.070 1.00 0.00 C ATOM 272 O CYS A 20 2.598 4.880 -1.603 1.00 0.00 O ATOM 273 CB CYS A 20 1.945 2.621 -0.012 1.00 0.00 C ATOM 274 SG CYS A 20 0.258 2.742 0.637 1.00 0.00 S ATOM 0 H CYS A 20 3.825 2.578 -2.421 1.00 0.00 H new ATOM 0 HA CYS A 20 0.992 2.054 -1.827 1.00 0.00 H new ATOM 0 HB2 CYS A 20 2.427 1.717 0.360 1.00 0.00 H new ATOM 0 HB3 CYS A 20 2.542 3.466 0.332 1.00 0.00 H new ATOM 279 N ARG A 21 1.088 4.282 -3.068 1.00 0.00 N ATOM 280 CA ARG A 21 1.074 5.643 -3.648 1.00 0.00 C ATOM 281 C ARG A 21 -0.309 5.915 -4.229 1.00 0.00 C ATOM 282 O ARG A 21 -0.968 5.023 -4.723 1.00 0.00 O ATOM 283 CB ARG A 21 2.143 5.700 -4.738 1.00 0.00 C ATOM 284 CG ARG A 21 2.198 7.105 -5.341 1.00 0.00 C ATOM 285 CD ARG A 21 3.438 7.829 -4.813 1.00 0.00 C ATOM 286 NE ARG A 21 3.645 9.092 -5.576 1.00 0.00 N ATOM 287 CZ ARG A 21 4.793 9.709 -5.513 1.00 0.00 C ATOM 288 NH1 ARG A 21 5.784 9.326 -6.270 1.00 0.00 N ATOM 289 NH2 ARG A 21 4.951 10.709 -4.691 1.00 0.00 N ATOM 0 H ARG A 21 0.457 3.611 -3.507 1.00 0.00 H new ATOM 0 HA ARG A 21 1.287 6.400 -2.893 1.00 0.00 H new ATOM 0 HB2 ARG A 21 3.115 5.436 -4.321 1.00 0.00 H new ATOM 0 HB3 ARG A 21 1.921 4.969 -5.516 1.00 0.00 H new ATOM 0 HG2 ARG A 21 2.232 7.046 -6.429 1.00 0.00 H new ATOM 0 HG3 ARG A 21 1.298 7.662 -5.080 1.00 0.00 H new ATOM 0 HD2 ARG A 21 3.318 8.049 -3.752 1.00 0.00 H new ATOM 0 HD3 ARG A 21 4.314 7.187 -4.909 1.00 0.00 H new ATOM 0 HE ARG A 21 2.891 9.474 -6.147 1.00 0.00 H new ATOM 0 HH11 ARG A 21 5.662 8.543 -6.912 1.00 0.00 H new ATOM 0 HH12 ARG A 21 6.681 9.809 -6.220 1.00 0.00 H new ATOM 0 HH21 ARG A 21 4.177 11.009 -4.098 1.00 0.00 H new ATOM 0 HH22 ARG A 21 5.848 11.192 -4.641 1.00 0.00 H new ATOM 303 N SER A 22 -0.773 7.129 -4.153 1.00 0.00 N ATOM 304 CA SER A 22 -2.130 7.422 -4.679 1.00 0.00 C ATOM 305 C SER A 22 -3.159 6.759 -3.759 1.00 0.00 C ATOM 306 O SER A 22 -4.339 6.728 -4.048 1.00 0.00 O ATOM 307 CB SER A 22 -2.268 6.857 -6.094 1.00 0.00 C ATOM 308 OG SER A 22 -2.411 7.930 -7.017 1.00 0.00 O ATOM 0 H SER A 22 -0.275 7.924 -3.753 1.00 0.00 H new ATOM 0 HA SER A 22 -2.294 8.499 -4.712 1.00 0.00 H new ATOM 0 HB2 SER A 22 -1.392 6.259 -6.346 1.00 0.00 H new ATOM 0 HB3 SER A 22 -3.132 6.195 -6.151 1.00 0.00 H new ATOM 0 HG SER A 22 -2.498 7.571 -7.925 1.00 0.00 H new ATOM 314 N GLY A 23 -2.713 6.223 -2.648 1.00 0.00 N ATOM 315 CA GLY A 23 -3.652 5.557 -1.702 1.00 0.00 C ATOM 316 C GLY A 23 -3.827 4.089 -2.096 1.00 0.00 C ATOM 317 O GLY A 23 -4.717 3.411 -1.618 1.00 0.00 O ATOM 0 H GLY A 23 -1.735 6.220 -2.358 1.00 0.00 H new ATOM 0 HA2 GLY A 23 -3.268 5.627 -0.684 1.00 0.00 H new ATOM 0 HA3 GLY A 23 -4.617 6.064 -1.715 1.00 0.00 H new ATOM 321 N LYS A 24 -2.991 3.584 -2.964 1.00 0.00 N ATOM 322 CA LYS A 24 -3.132 2.168 -3.380 1.00 0.00 C ATOM 323 C LYS A 24 -1.801 1.447 -3.212 1.00 0.00 C ATOM 324 O LYS A 24 -0.796 2.047 -2.889 1.00 0.00 O ATOM 325 CB LYS A 24 -3.548 2.120 -4.849 1.00 0.00 C ATOM 326 CG LYS A 24 -4.867 2.872 -5.035 1.00 0.00 C ATOM 327 CD LYS A 24 -4.577 4.281 -5.555 1.00 0.00 C ATOM 328 CE LYS A 24 -4.147 4.209 -7.022 1.00 0.00 C ATOM 329 NZ LYS A 24 -4.727 5.364 -7.765 1.00 0.00 N ATOM 0 H LYS A 24 -2.221 4.093 -3.399 1.00 0.00 H new ATOM 0 HA LYS A 24 -3.886 1.681 -2.762 1.00 0.00 H new ATOM 0 HB2 LYS A 24 -2.773 2.566 -5.472 1.00 0.00 H new ATOM 0 HB3 LYS A 24 -3.659 1.085 -5.172 1.00 0.00 H new ATOM 0 HG2 LYS A 24 -5.508 2.338 -5.737 1.00 0.00 H new ATOM 0 HG3 LYS A 24 -5.405 2.925 -4.089 1.00 0.00 H new ATOM 0 HD2 LYS A 24 -5.465 4.906 -5.456 1.00 0.00 H new ATOM 0 HD3 LYS A 24 -3.792 4.745 -4.958 1.00 0.00 H new ATOM 0 HE2 LYS A 24 -3.060 4.225 -7.095 1.00 0.00 H new ATOM 0 HE3 LYS A 24 -4.483 3.272 -7.465 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 -5.542 5.042 -8.325 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 -5.037 6.091 -7.089 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 -4.007 5.765 -8.400 1.00 0.00 H new ATOM 343 N CYS A 25 -1.785 0.165 -3.434 1.00 0.00 N ATOM 344 CA CYS A 25 -0.516 -0.603 -3.295 1.00 0.00 C ATOM 345 C CYS A 25 0.323 -0.447 -4.567 1.00 0.00 C ATOM 346 O CYS A 25 0.926 -1.393 -5.034 1.00 0.00 O ATOM 347 CB CYS A 25 -0.840 -2.082 -3.087 1.00 0.00 C ATOM 348 SG CYS A 25 -1.324 -2.368 -1.366 1.00 0.00 S ATOM 0 H CYS A 25 -2.598 -0.388 -3.707 1.00 0.00 H new ATOM 0 HA CYS A 25 0.044 -0.223 -2.441 1.00 0.00 H new ATOM 0 HB2 CYS A 25 -1.646 -2.385 -3.756 1.00 0.00 H new ATOM 0 HB3 CYS A 25 0.028 -2.692 -3.336 1.00 0.00 H new