USER MOD reduce.3.24.130724 H: found=0, std=0, add=215, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 215 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 NoAdj-H: A 1 CYS H1 : A 1 CYS N : A 31 SER C :(NH2R) USER MOD NoAdj-H: A 1 CYS H2 : A 1 CYS N : A 31 SER C :(NH2R) USER MOD Set 1.1: A 26 TYR OH : rot 180:sc= 0.292 USER MOD Set 1.2: A 31 SER OG : rot -66:sc= 1.1 USER MOD Single : A 1 CYS N :NH3+ 121:sc= 0.069 (180deg=-0.116) USER MOD Single : A 4 SER OG : rot 37:sc= 0.0375 USER MOD Single : A 7 MET CE :methyl 133:sc= -0.367 (180deg=-0.763) USER MOD Single : A 9 SER OG : rot -55:sc= 0.314 USER MOD Single : A 13 THR OG1 : rot -104:sc= 0.919 USER MOD Single : A 19 SER OG : rot 0:sc= 0.142 USER MOD Single : A 21 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 22 ASN : amide:sc= -2.68! C(o=-2.7!,f=-6!) USER MOD Single : A 23 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 28 ASN : amide:sc= -0.144 X(o=-0.14,f=-0.15) USER MOD Single : A 29 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 1 3.618 2.614 -4.403 1.00 0.00 N ATOM 2 CA CYS A 1 4.124 1.246 -4.375 1.00 0.00 C ATOM 3 C CYS A 1 3.481 0.410 -5.473 1.00 0.00 C ATOM 4 O CYS A 1 3.745 -0.784 -5.593 1.00 0.00 O ATOM 5 CB CYS A 1 3.870 0.612 -3.007 1.00 0.00 C ATOM 6 SG CYS A 1 4.721 1.454 -1.635 1.00 0.00 S ATOM 0 H3 CYS A 1 3.175 2.839 -3.489 1.00 0.00 H new ATOM 0 HA CYS A 1 5.199 1.276 -4.552 1.00 0.00 H new ATOM 0 HB2 CYS A 1 2.798 0.611 -2.811 1.00 0.00 H new ATOM 0 HB3 CYS A 1 4.189 -0.430 -3.035 1.00 0.00 H new ATOM 11 N GLY A 2 2.646 1.056 -6.281 1.00 0.00 N ATOM 12 CA GLY A 2 1.979 0.372 -7.379 1.00 0.00 C ATOM 13 C GLY A 2 1.042 -0.724 -6.907 1.00 0.00 C ATOM 14 O GLY A 2 0.948 -1.780 -7.526 1.00 0.00 O ATOM 0 H GLY A 2 2.417 2.046 -6.196 1.00 0.00 H new ATOM 0 HA2 GLY A 2 1.415 1.098 -7.964 1.00 0.00 H new ATOM 0 HA3 GLY A 2 2.729 -0.059 -8.042 1.00 0.00 H new ATOM 18 N GLU A 3 0.346 -0.461 -5.814 1.00 0.00 N ATOM 19 CA GLU A 3 -0.596 -1.413 -5.246 1.00 0.00 C ATOM 20 C GLU A 3 -1.702 -0.640 -4.537 1.00 0.00 C ATOM 21 O GLU A 3 -1.494 0.506 -4.130 1.00 0.00 O ATOM 22 CB GLU A 3 0.126 -2.365 -4.279 1.00 0.00 C ATOM 23 CG GLU A 3 -0.768 -3.448 -3.690 1.00 0.00 C ATOM 24 CD GLU A 3 0.000 -4.466 -2.868 1.00 0.00 C ATOM 25 OE1 GLU A 3 0.805 -4.057 -2.006 1.00 0.00 O ATOM 26 OE2 GLU A 3 -0.219 -5.674 -3.056 1.00 0.00 O ATOM 0 H GLU A 3 0.417 0.415 -5.296 1.00 0.00 H new ATOM 0 HA GLU A 3 -1.036 -2.022 -6.036 1.00 0.00 H new ATOM 0 HB2 GLU A 3 0.955 -2.839 -4.804 1.00 0.00 H new ATOM 0 HB3 GLU A 3 0.556 -1.781 -3.465 1.00 0.00 H new ATOM 0 HG2 GLU A 3 -1.529 -2.983 -3.064 1.00 0.00 H new ATOM 0 HG3 GLU A 3 -1.290 -3.960 -4.498 1.00 0.00 H new ATOM 33 N SER A 4 -2.876 -1.240 -4.407 1.00 0.00 N ATOM 34 CA SER A 4 -3.990 -0.568 -3.762 1.00 0.00 C ATOM 35 C SER A 4 -4.700 -1.482 -2.767 1.00 0.00 C ATOM 36 O SER A 4 -5.030 -2.626 -3.079 1.00 0.00 O ATOM 37 CB SER A 4 -4.978 -0.074 -4.821 1.00 0.00 C ATOM 38 OG SER A 4 -5.379 -1.132 -5.677 1.00 0.00 O ATOM 0 H SER A 4 -3.079 -2.183 -4.737 1.00 0.00 H new ATOM 0 HA SER A 4 -3.595 0.282 -3.205 1.00 0.00 H new ATOM 0 HB2 SER A 4 -5.853 0.356 -4.334 1.00 0.00 H new ATOM 0 HB3 SER A 4 -4.518 0.720 -5.410 1.00 0.00 H new ATOM 0 HG SER A 4 -5.456 -1.960 -5.159 1.00 0.00 H new ATOM 44 N CYS A 5 -4.960 -0.947 -1.584 1.00 0.00 N ATOM 45 CA CYS A 5 -5.658 -1.670 -0.531 1.00 0.00 C ATOM 46 C CYS A 5 -7.148 -1.347 -0.585 1.00 0.00 C ATOM 47 O CYS A 5 -7.813 -1.204 0.439 1.00 0.00 O ATOM 48 CB CYS A 5 -5.073 -1.304 0.837 1.00 0.00 C ATOM 49 SG CYS A 5 -4.634 0.457 1.015 1.00 0.00 S ATOM 0 H CYS A 5 -4.692 0.003 -1.326 1.00 0.00 H new ATOM 0 HA CYS A 5 -5.528 -2.741 -0.683 1.00 0.00 H new ATOM 0 HB2 CYS A 5 -5.795 -1.567 1.610 1.00 0.00 H new ATOM 0 HB3 CYS A 5 -4.183 -1.908 1.013 1.00 0.00 H new ATOM 54 N ALA A 6 -7.648 -1.212 -1.808 1.00 0.00 N ATOM 55 CA ALA A 6 -9.050 -0.882 -2.057 1.00 0.00 C ATOM 56 C ALA A 6 -10.001 -1.937 -1.502 1.00 0.00 C ATOM 57 O ALA A 6 -11.084 -1.620 -1.021 1.00 0.00 O ATOM 58 CB ALA A 6 -9.285 -0.711 -3.550 1.00 0.00 C ATOM 0 H ALA A 6 -7.094 -1.328 -2.657 1.00 0.00 H new ATOM 0 HA ALA A 6 -9.260 0.053 -1.538 1.00 0.00 H new ATOM 0 HB1 ALA A 6 -10.332 -0.465 -3.728 1.00 0.00 H new ATOM 0 HB2 ALA A 6 -8.654 0.094 -3.928 1.00 0.00 H new ATOM 0 HB3 ALA A 6 -9.037 -1.639 -4.066 1.00 0.00 H new ATOM 64 N MET A 7 -9.590 -3.188 -1.591 1.00 0.00 N ATOM 65 CA MET A 7 -10.409 -4.298 -1.111 1.00 0.00 C ATOM 66 C MET A 7 -10.127 -4.570 0.353 1.00 0.00 C ATOM 67 O MET A 7 -11.005 -4.476 1.207 1.00 0.00 O ATOM 68 CB MET A 7 -10.114 -5.557 -1.925 1.00 0.00 C ATOM 69 CG MET A 7 -11.069 -6.707 -1.641 1.00 0.00 C ATOM 70 SD MET A 7 -10.669 -8.193 -2.582 1.00 0.00 S ATOM 71 CE MET A 7 -9.038 -8.575 -1.946 1.00 0.00 C ATOM 0 H MET A 7 -8.694 -3.467 -1.991 1.00 0.00 H new ATOM 0 HA MET A 7 -11.458 -4.026 -1.228 1.00 0.00 H new ATOM 0 HB2 MET A 7 -10.160 -5.312 -2.986 1.00 0.00 H new ATOM 0 HB3 MET A 7 -9.095 -5.883 -1.717 1.00 0.00 H new ATOM 0 HG2 MET A 7 -11.045 -6.939 -0.576 1.00 0.00 H new ATOM 0 HG3 MET A 7 -12.087 -6.396 -1.877 1.00 0.00 H new ATOM 0 HE1 MET A 7 -8.983 -9.635 -1.700 1.00 0.00 H new ATOM 0 HE2 MET A 7 -8.288 -8.338 -2.701 1.00 0.00 H new ATOM 0 HE3 MET A 7 -8.850 -7.984 -1.049 1.00 0.00 H new ATOM 81 N ILE A 8 -8.883 -4.894 0.630 1.00 0.00 N ATOM 82 CA ILE A 8 -8.443 -5.170 1.984 1.00 0.00 C ATOM 83 C ILE A 8 -7.390 -4.154 2.393 1.00 0.00 C ATOM 84 O ILE A 8 -6.517 -3.817 1.599 1.00 0.00 O ATOM 85 CB ILE A 8 -7.871 -6.599 2.131 1.00 0.00 C ATOM 86 CG1 ILE A 8 -6.773 -6.855 1.091 1.00 0.00 C ATOM 87 CG2 ILE A 8 -8.986 -7.629 2.004 1.00 0.00 C ATOM 88 CD1 ILE A 8 -6.088 -8.197 1.244 1.00 0.00 C ATOM 0 H ILE A 8 -8.148 -4.974 -0.073 1.00 0.00 H new ATOM 0 HA ILE A 8 -9.313 -5.095 2.636 1.00 0.00 H new ATOM 0 HB ILE A 8 -7.425 -6.693 3.121 1.00 0.00 H new ATOM 0 HG12 ILE A 8 -7.208 -6.791 0.094 1.00 0.00 H new ATOM 0 HG13 ILE A 8 -6.025 -6.065 1.164 1.00 0.00 H new ATOM 0 HG21 ILE A 8 -8.570 -8.631 2.109 1.00 0.00 H new ATOM 0 HG22 ILE A 8 -9.728 -7.460 2.785 1.00 0.00 H new ATOM 0 HG23 ILE A 8 -9.460 -7.534 1.027 1.00 0.00 H new ATOM 0 HD11 ILE A 8 -5.324 -8.306 0.474 1.00 0.00 H new ATOM 0 HD12 ILE A 8 -5.622 -8.258 2.228 1.00 0.00 H new ATOM 0 HD13 ILE A 8 -6.824 -8.995 1.141 1.00 0.00 H new ATOM 100 N SER A 9 -7.484 -3.661 3.620 1.00 0.00 N ATOM 101 CA SER A 9 -6.546 -2.667 4.133 1.00 0.00 C ATOM 102 C SER A 9 -5.203 -3.308 4.491 1.00 0.00 C ATOM 103 O SER A 9 -4.652 -3.076 5.567 1.00 0.00 O ATOM 104 CB SER A 9 -7.150 -1.958 5.349 1.00 0.00 C ATOM 105 OG SER A 9 -6.346 -0.872 5.775 1.00 0.00 O ATOM 0 H SER A 9 -8.207 -3.935 4.286 1.00 0.00 H new ATOM 0 HA SER A 9 -6.362 -1.931 3.351 1.00 0.00 H new ATOM 0 HB2 SER A 9 -8.148 -1.597 5.101 1.00 0.00 H new ATOM 0 HB3 SER A 9 -7.263 -2.670 6.167 1.00 0.00 H new ATOM 0 HG SER A 9 -5.434 -1.188 5.946 1.00 0.00 H new ATOM 111 N PHE A 10 -4.685 -4.097 3.570 1.00 0.00 N ATOM 112 CA PHE A 10 -3.409 -4.764 3.739 1.00 0.00 C ATOM 113 C PHE A 10 -2.776 -4.978 2.377 1.00 0.00 C ATOM 114 O PHE A 10 -3.328 -5.679 1.526 1.00 0.00 O ATOM 115 CB PHE A 10 -3.580 -6.102 4.461 1.00 0.00 C ATOM 116 CG PHE A 10 -2.293 -6.855 4.655 1.00 0.00 C ATOM 117 CD1 PHE A 10 -1.194 -6.238 5.234 1.00 0.00 C ATOM 118 CD2 PHE A 10 -2.182 -8.175 4.254 1.00 0.00 C ATOM 119 CE1 PHE A 10 -0.009 -6.926 5.409 1.00 0.00 C ATOM 120 CE2 PHE A 10 -1.000 -8.869 4.427 1.00 0.00 C ATOM 121 CZ PHE A 10 0.088 -8.244 5.005 1.00 0.00 C ATOM 0 H PHE A 10 -5.140 -4.294 2.679 1.00 0.00 H new ATOM 0 HA PHE A 10 -2.761 -4.137 4.351 1.00 0.00 H new ATOM 0 HB2 PHE A 10 -4.036 -5.923 5.435 1.00 0.00 H new ATOM 0 HB3 PHE A 10 -4.272 -6.724 3.894 1.00 0.00 H new ATOM 0 HD1 PHE A 10 -1.266 -5.208 5.552 1.00 0.00 H new ATOM 0 HD2 PHE A 10 -3.029 -8.668 3.801 1.00 0.00 H new ATOM 0 HE1 PHE A 10 0.840 -6.435 5.861 1.00 0.00 H new ATOM 0 HE2 PHE A 10 -0.927 -9.899 4.111 1.00 0.00 H new ATOM 0 HZ PHE A 10 1.013 -8.785 5.141 1.00 0.00 H new ATOM 131 N CYS A 11 -1.634 -4.359 2.174 1.00 0.00 N ATOM 132 CA CYS A 11 -0.921 -4.458 0.916 1.00 0.00 C ATOM 133 C CYS A 11 0.141 -5.548 0.985 1.00 0.00 C ATOM 134 O CYS A 11 0.723 -5.793 2.042 1.00 0.00 O ATOM 135 CB CYS A 11 -0.268 -3.116 0.584 1.00 0.00 C ATOM 136 SG CYS A 11 -1.394 -1.687 0.669 1.00 0.00 S ATOM 0 H CYS A 11 -1.174 -3.775 2.872 1.00 0.00 H new ATOM 0 HA CYS A 11 -1.633 -4.718 0.132 1.00 0.00 H new ATOM 0 HB2 CYS A 11 0.562 -2.950 1.271 1.00 0.00 H new ATOM 0 HB3 CYS A 11 0.155 -3.170 -0.419 1.00 0.00 H new ATOM 141 N PHE A 12 0.417 -6.185 -0.143 1.00 0.00 N ATOM 142 CA PHE A 12 1.438 -7.215 -0.192 1.00 0.00 C ATOM 143 C PHE A 12 2.803 -6.565 -0.010 1.00 0.00 C ATOM 144 O PHE A 12 3.683 -7.099 0.665 1.00 0.00 O ATOM 145 CB PHE A 12 1.378 -7.977 -1.520 1.00 0.00 C ATOM 146 CG PHE A 12 2.359 -9.114 -1.613 1.00 0.00 C ATOM 147 CD1 PHE A 12 2.429 -10.073 -0.615 1.00 0.00 C ATOM 148 CD2 PHE A 12 3.208 -9.224 -2.704 1.00 0.00 C ATOM 149 CE1 PHE A 12 3.329 -11.118 -0.701 1.00 0.00 C ATOM 150 CE2 PHE A 12 4.109 -10.267 -2.795 1.00 0.00 C ATOM 151 CZ PHE A 12 4.170 -11.215 -1.792 1.00 0.00 C ATOM 0 H PHE A 12 -0.051 -6.006 -1.032 1.00 0.00 H new ATOM 0 HA PHE A 12 1.265 -7.933 0.609 1.00 0.00 H new ATOM 0 HB2 PHE A 12 0.370 -8.367 -1.659 1.00 0.00 H new ATOM 0 HB3 PHE A 12 1.565 -7.280 -2.337 1.00 0.00 H new ATOM 0 HD1 PHE A 12 1.773 -10.003 0.240 1.00 0.00 H new ATOM 0 HD2 PHE A 12 3.164 -8.486 -3.491 1.00 0.00 H new ATOM 0 HE1 PHE A 12 3.375 -11.858 0.084 1.00 0.00 H new ATOM 0 HE2 PHE A 12 4.765 -10.341 -3.650 1.00 0.00 H new ATOM 0 HZ PHE A 12 4.874 -12.031 -1.861 1.00 0.00 H new ATOM 161 N THR A 13 2.961 -5.389 -0.609 1.00 0.00 N ATOM 162 CA THR A 13 4.207 -4.642 -0.516 1.00 0.00 C ATOM 163 C THR A 13 4.317 -3.913 0.829 1.00 0.00 C ATOM 164 O THR A 13 5.332 -3.287 1.132 1.00 0.00 O ATOM 165 CB THR A 13 4.343 -3.642 -1.689 1.00 0.00 C ATOM 166 OG1 THR A 13 5.658 -3.073 -1.717 1.00 0.00 O ATOM 167 CG2 THR A 13 3.314 -2.527 -1.585 1.00 0.00 C ATOM 0 H THR A 13 2.238 -4.933 -1.165 1.00 0.00 H new ATOM 0 HA THR A 13 5.026 -5.358 -0.581 1.00 0.00 H new ATOM 0 HB THR A 13 4.168 -4.195 -2.612 1.00 0.00 H new ATOM 0 HG1 THR A 13 5.627 -2.159 -1.365 1.00 0.00 H new ATOM 0 HG21 THR A 13 3.435 -1.841 -2.423 1.00 0.00 H new ATOM 0 HG22 THR A 13 2.311 -2.954 -1.608 1.00 0.00 H new ATOM 0 HG23 THR A 13 3.457 -1.986 -0.650 1.00 0.00 H new ATOM 175 N GLU A 14 3.272 -4.005 1.641 1.00 0.00 N ATOM 176 CA GLU A 14 3.261 -3.365 2.955 1.00 0.00 C ATOM 177 C GLU A 14 4.285 -4.028 3.865 1.00 0.00 C ATOM 178 O GLU A 14 4.970 -3.373 4.646 1.00 0.00 O ATOM 179 CB GLU A 14 1.867 -3.466 3.577 1.00 0.00 C ATOM 180 CG GLU A 14 1.590 -2.432 4.649 1.00 0.00 C ATOM 181 CD GLU A 14 0.136 -2.013 4.682 1.00 0.00 C ATOM 182 OE1 GLU A 14 -0.679 -2.641 3.974 1.00 0.00 O ATOM 183 OE2 GLU A 14 -0.193 -1.044 5.397 1.00 0.00 O ATOM 0 H GLU A 14 2.419 -4.517 1.415 1.00 0.00 H new ATOM 0 HA GLU A 14 3.520 -2.313 2.837 1.00 0.00 H new ATOM 0 HB2 GLU A 14 1.121 -3.365 2.789 1.00 0.00 H new ATOM 0 HB3 GLU A 14 1.744 -4.460 4.006 1.00 0.00 H new ATOM 0 HG2 GLU A 14 1.871 -2.836 5.621 1.00 0.00 H new ATOM 0 HG3 GLU A 14 2.214 -1.556 4.475 1.00 0.00 H new ATOM 190 N VAL A 15 4.371 -5.342 3.743 1.00 0.00 N ATOM 191 CA VAL A 15 5.289 -6.150 4.537 1.00 0.00 C ATOM 192 C VAL A 15 6.751 -5.729 4.349 1.00 0.00 C ATOM 193 O VAL A 15 7.554 -5.840 5.274 1.00 0.00 O ATOM 194 CB VAL A 15 5.146 -7.648 4.181 1.00 0.00 C ATOM 195 CG1 VAL A 15 5.971 -8.516 5.120 1.00 0.00 C ATOM 196 CG2 VAL A 15 3.685 -8.070 4.207 1.00 0.00 C ATOM 0 H VAL A 15 3.805 -5.883 3.089 1.00 0.00 H new ATOM 0 HA VAL A 15 5.020 -5.987 5.581 1.00 0.00 H new ATOM 0 HB VAL A 15 5.527 -7.789 3.170 1.00 0.00 H new ATOM 0 HG11 VAL A 15 5.851 -9.564 4.846 1.00 0.00 H new ATOM 0 HG12 VAL A 15 7.022 -8.239 5.043 1.00 0.00 H new ATOM 0 HG13 VAL A 15 5.631 -8.368 6.145 1.00 0.00 H new ATOM 0 HG21 VAL A 15 3.607 -9.127 3.954 1.00 0.00 H new ATOM 0 HG22 VAL A 15 3.276 -7.905 5.204 1.00 0.00 H new ATOM 0 HG23 VAL A 15 3.123 -7.481 3.482 1.00 0.00 H new ATOM 206 N ILE A 16 7.107 -5.268 3.152 1.00 0.00 N ATOM 207 CA ILE A 16 8.488 -4.877 2.891 1.00 0.00 C ATOM 208 C ILE A 16 8.776 -3.431 3.285 1.00 0.00 C ATOM 209 O ILE A 16 9.937 -3.023 3.331 1.00 0.00 O ATOM 210 CB ILE A 16 8.901 -5.104 1.418 1.00 0.00 C ATOM 211 CG1 ILE A 16 8.147 -4.159 0.479 1.00 0.00 C ATOM 212 CG2 ILE A 16 8.660 -6.554 1.023 1.00 0.00 C ATOM 213 CD1 ILE A 16 8.620 -4.227 -0.958 1.00 0.00 C ATOM 0 H ILE A 16 6.471 -5.158 2.362 1.00 0.00 H new ATOM 0 HA ILE A 16 9.090 -5.530 3.523 1.00 0.00 H new ATOM 0 HB ILE A 16 9.965 -4.885 1.326 1.00 0.00 H new ATOM 0 HG12 ILE A 16 7.084 -4.397 0.514 1.00 0.00 H new ATOM 0 HG13 ILE A 16 8.257 -3.137 0.841 1.00 0.00 H new ATOM 0 HG21 ILE A 16 8.954 -6.702 -0.016 1.00 0.00 H new ATOM 0 HG22 ILE A 16 9.250 -7.209 1.664 1.00 0.00 H new ATOM 0 HG23 ILE A 16 7.602 -6.791 1.138 1.00 0.00 H new ATOM 0 HD11 ILE A 16 8.041 -3.531 -1.565 1.00 0.00 H new ATOM 0 HD12 ILE A 16 9.676 -3.960 -1.007 1.00 0.00 H new ATOM 0 HD13 ILE A 16 8.484 -5.239 -1.338 1.00 0.00 H new ATOM 225 N GLY A 17 7.741 -2.657 3.579 1.00 0.00 N ATOM 226 CA GLY A 17 7.972 -1.281 3.972 1.00 0.00 C ATOM 227 C GLY A 17 6.817 -0.349 3.664 1.00 0.00 C ATOM 228 O GLY A 17 6.605 0.628 4.380 1.00 0.00 O ATOM 0 H GLY A 17 6.764 -2.949 3.554 1.00 0.00 H new ATOM 0 HA2 GLY A 17 8.176 -1.249 5.042 1.00 0.00 H new ATOM 0 HA3 GLY A 17 8.866 -0.915 3.467 1.00 0.00 H new ATOM 232 N CYS A 18 6.084 -0.629 2.592 1.00 0.00 N ATOM 233 CA CYS A 18 4.959 0.219 2.196 1.00 0.00 C ATOM 234 C CYS A 18 3.861 0.229 3.254 1.00 0.00 C ATOM 235 O CYS A 18 3.893 -0.551 4.201 1.00 0.00 O ATOM 236 CB CYS A 18 4.383 -0.236 0.857 1.00 0.00 C ATOM 237 SG CYS A 18 5.530 -0.058 -0.546 1.00 0.00 S ATOM 0 H CYS A 18 6.245 -1.431 1.983 1.00 0.00 H new ATOM 0 HA CYS A 18 5.342 1.234 2.094 1.00 0.00 H new ATOM 0 HB2 CYS A 18 4.085 -1.281 0.938 1.00 0.00 H new ATOM 0 HB3 CYS A 18 3.480 0.337 0.649 1.00 0.00 H new ATOM 242 N SER A 19 2.898 1.121 3.090 1.00 0.00 N ATOM 243 CA SER A 19 1.798 1.238 4.032 1.00 0.00 C ATOM 244 C SER A 19 0.519 1.661 3.318 1.00 0.00 C ATOM 245 O SER A 19 0.552 2.504 2.411 1.00 0.00 O ATOM 246 CB SER A 19 2.160 2.251 5.122 1.00 0.00 C ATOM 247 OG SER A 19 2.684 3.445 4.556 1.00 0.00 O ATOM 0 H SER A 19 2.856 1.777 2.310 1.00 0.00 H new ATOM 0 HA SER A 19 1.623 0.265 4.491 1.00 0.00 H new ATOM 0 HB2 SER A 19 1.276 2.483 5.715 1.00 0.00 H new ATOM 0 HB3 SER A 19 2.893 1.814 5.800 1.00 0.00 H new ATOM 0 HG SER A 19 2.696 3.366 3.579 1.00 0.00 H new ATOM 253 N CYS A 20 -0.598 1.068 3.715 1.00 0.00 N ATOM 254 CA CYS A 20 -1.887 1.381 3.119 1.00 0.00 C ATOM 255 C CYS A 20 -2.334 2.779 3.533 1.00 0.00 C ATOM 256 O CYS A 20 -2.306 3.128 4.715 1.00 0.00 O ATOM 257 CB CYS A 20 -2.935 0.346 3.542 1.00 0.00 C ATOM 258 SG CYS A 20 -4.639 0.752 3.023 1.00 0.00 S ATOM 0 H CYS A 20 -0.636 0.364 4.452 1.00 0.00 H new ATOM 0 HA CYS A 20 -1.784 1.351 2.034 1.00 0.00 H new ATOM 0 HB2 CYS A 20 -2.661 -0.623 3.125 1.00 0.00 H new ATOM 0 HB3 CYS A 20 -2.912 0.244 4.627 1.00 0.00 H new ATOM 263 N LYS A 21 -2.741 3.581 2.561 1.00 0.00 N ATOM 264 CA LYS A 21 -3.185 4.935 2.832 1.00 0.00 C ATOM 265 C LYS A 21 -4.229 5.354 1.807 1.00 0.00 C ATOM 266 O LYS A 21 -3.979 5.306 0.608 1.00 0.00 O ATOM 267 CB LYS A 21 -1.994 5.897 2.794 1.00 0.00 C ATOM 268 CG LYS A 21 -2.350 7.322 3.180 1.00 0.00 C ATOM 269 CD LYS A 21 -1.205 8.278 2.892 1.00 0.00 C ATOM 270 CE LYS A 21 -1.614 9.719 3.143 1.00 0.00 C ATOM 271 NZ LYS A 21 -0.536 10.674 2.767 1.00 0.00 N ATOM 0 H LYS A 21 -2.772 3.315 1.577 1.00 0.00 H new ATOM 0 HA LYS A 21 -3.632 4.969 3.826 1.00 0.00 H new ATOM 0 HB2 LYS A 21 -1.220 5.530 3.468 1.00 0.00 H new ATOM 0 HB3 LYS A 21 -1.570 5.897 1.790 1.00 0.00 H new ATOM 0 HG2 LYS A 21 -3.237 7.638 2.631 1.00 0.00 H new ATOM 0 HG3 LYS A 21 -2.601 7.361 4.240 1.00 0.00 H new ATOM 0 HD2 LYS A 21 -0.351 8.025 3.520 1.00 0.00 H new ATOM 0 HD3 LYS A 21 -0.884 8.164 1.857 1.00 0.00 H new ATOM 0 HE2 LYS A 21 -2.515 9.945 2.573 1.00 0.00 H new ATOM 0 HE3 LYS A 21 -1.862 9.848 4.196 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 -0.853 11.647 2.953 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 0.316 10.474 3.329 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 -0.316 10.569 1.756 1.00 0.00 H new ATOM 285 N ASN A 22 -5.402 5.748 2.298 1.00 0.00 N ATOM 286 CA ASN A 22 -6.528 6.175 1.455 1.00 0.00 C ATOM 287 C ASN A 22 -6.741 5.252 0.248 1.00 0.00 C ATOM 288 O ASN A 22 -6.929 5.720 -0.879 1.00 0.00 O ATOM 289 CB ASN A 22 -6.420 7.655 1.009 1.00 0.00 C ATOM 290 CG ASN A 22 -5.143 8.016 0.262 1.00 0.00 C ATOM 291 OD1 ASN A 22 -4.108 8.295 0.867 1.00 0.00 O ATOM 292 ND2 ASN A 22 -5.208 8.017 -1.061 1.00 0.00 N ATOM 0 H ASN A 22 -5.604 5.782 3.297 1.00 0.00 H new ATOM 0 HA ASN A 22 -7.411 6.095 2.090 1.00 0.00 H new ATOM 0 HB2 ASN A 22 -7.273 7.889 0.372 1.00 0.00 H new ATOM 0 HB3 ASN A 22 -6.498 8.290 1.891 1.00 0.00 H new ATOM 0 HD21 ASN A 22 -4.383 8.254 -1.612 1.00 0.00 H new ATOM 0 HD22 ASN A 22 -6.083 7.780 -1.529 1.00 0.00 H new ATOM 299 N LYS A 23 -6.740 3.935 0.517 1.00 0.00 N ATOM 300 CA LYS A 23 -6.962 2.899 -0.507 1.00 0.00 C ATOM 301 C LYS A 23 -5.725 2.624 -1.382 1.00 0.00 C ATOM 302 O LYS A 23 -5.680 1.621 -2.094 1.00 0.00 O ATOM 303 CB LYS A 23 -8.194 3.260 -1.366 1.00 0.00 C ATOM 304 CG LYS A 23 -8.310 2.516 -2.687 1.00 0.00 C ATOM 305 CD LYS A 23 -9.474 3.031 -3.519 1.00 0.00 C ATOM 306 CE LYS A 23 -9.288 4.492 -3.898 1.00 0.00 C ATOM 307 NZ LYS A 23 -10.415 4.997 -4.730 1.00 0.00 N ATOM 0 H LYS A 23 -6.585 3.558 1.452 1.00 0.00 H new ATOM 0 HA LYS A 23 -7.155 1.965 0.022 1.00 0.00 H new ATOM 0 HB2 LYS A 23 -9.093 3.068 -0.780 1.00 0.00 H new ATOM 0 HB3 LYS A 23 -8.171 4.330 -1.572 1.00 0.00 H new ATOM 0 HG2 LYS A 23 -7.383 2.626 -3.250 1.00 0.00 H new ATOM 0 HG3 LYS A 23 -8.442 1.451 -2.495 1.00 0.00 H new ATOM 0 HD2 LYS A 23 -9.570 2.429 -4.423 1.00 0.00 H new ATOM 0 HD3 LYS A 23 -10.402 2.915 -2.959 1.00 0.00 H new ATOM 0 HE2 LYS A 23 -9.206 5.094 -2.993 1.00 0.00 H new ATOM 0 HE3 LYS A 23 -8.352 4.609 -4.445 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 -10.251 5.996 -4.967 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 -10.478 4.439 -5.605 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 -11.305 4.909 -4.199 1.00 0.00 H new ATOM 321 N VAL A 24 -4.713 3.474 -1.332 1.00 0.00 N ATOM 322 CA VAL A 24 -3.520 3.242 -2.139 1.00 0.00 C ATOM 323 C VAL A 24 -2.295 2.950 -1.267 1.00 0.00 C ATOM 324 O VAL A 24 -2.090 3.568 -0.225 1.00 0.00 O ATOM 325 CB VAL A 24 -3.241 4.423 -3.099 1.00 0.00 C ATOM 326 CG1 VAL A 24 -2.852 5.684 -2.341 1.00 0.00 C ATOM 327 CG2 VAL A 24 -2.175 4.046 -4.118 1.00 0.00 C ATOM 0 H VAL A 24 -4.689 4.315 -0.755 1.00 0.00 H new ATOM 0 HA VAL A 24 -3.716 2.358 -2.746 1.00 0.00 H new ATOM 0 HB VAL A 24 -4.165 4.640 -3.634 1.00 0.00 H new ATOM 0 HG11 VAL A 24 -2.664 6.491 -3.049 1.00 0.00 H new ATOM 0 HG12 VAL A 24 -3.663 5.971 -1.671 1.00 0.00 H new ATOM 0 HG13 VAL A 24 -1.950 5.495 -1.759 1.00 0.00 H new ATOM 0 HG21 VAL A 24 -1.993 4.890 -4.784 1.00 0.00 H new ATOM 0 HG22 VAL A 24 -1.252 3.787 -3.600 1.00 0.00 H new ATOM 0 HG23 VAL A 24 -2.516 3.191 -4.701 1.00 0.00 H new ATOM 337 N CYS A 25 -1.496 1.987 -1.693 1.00 0.00 N ATOM 338 CA CYS A 25 -0.301 1.601 -0.951 1.00 0.00 C ATOM 339 C CYS A 25 0.865 2.524 -1.294 1.00 0.00 C ATOM 340 O CYS A 25 1.332 2.561 -2.442 1.00 0.00 O ATOM 341 CB CYS A 25 0.050 0.150 -1.271 1.00 0.00 C ATOM 342 SG CYS A 25 -1.387 -0.968 -1.223 1.00 0.00 S ATOM 0 H CYS A 25 -1.651 1.455 -2.550 1.00 0.00 H new ATOM 0 HA CYS A 25 -0.499 1.693 0.117 1.00 0.00 H new ATOM 0 HB2 CYS A 25 0.505 0.103 -2.261 1.00 0.00 H new ATOM 0 HB3 CYS A 25 0.798 -0.201 -0.560 1.00 0.00 H new ATOM 347 N TYR A 26 1.327 3.272 -0.300 1.00 0.00 N ATOM 348 CA TYR A 26 2.429 4.209 -0.486 1.00 0.00 C ATOM 349 C TYR A 26 3.539 3.989 0.530 1.00 0.00 C ATOM 350 O TYR A 26 3.319 3.457 1.617 1.00 0.00 O ATOM 351 CB TYR A 26 1.942 5.658 -0.381 1.00 0.00 C ATOM 352 CG TYR A 26 1.523 6.281 -1.698 1.00 0.00 C ATOM 353 CD1 TYR A 26 0.882 5.539 -2.678 1.00 0.00 C ATOM 354 CD2 TYR A 26 1.791 7.618 -1.961 1.00 0.00 C ATOM 355 CE1 TYR A 26 0.518 6.111 -3.880 1.00 0.00 C ATOM 356 CE2 TYR A 26 1.430 8.196 -3.163 1.00 0.00 C ATOM 357 CZ TYR A 26 0.795 7.438 -4.119 1.00 0.00 C ATOM 358 OH TYR A 26 0.442 8.003 -5.322 1.00 0.00 O ATOM 0 H TYR A 26 0.953 3.248 0.649 1.00 0.00 H new ATOM 0 HA TYR A 26 2.826 4.026 -1.484 1.00 0.00 H new ATOM 0 HB2 TYR A 26 1.098 5.695 0.308 1.00 0.00 H new ATOM 0 HB3 TYR A 26 2.736 6.263 0.056 1.00 0.00 H new ATOM 0 HD1 TYR A 26 0.664 4.497 -2.498 1.00 0.00 H new ATOM 0 HD2 TYR A 26 2.290 8.216 -1.213 1.00 0.00 H new ATOM 0 HE1 TYR A 26 0.017 5.519 -4.631 1.00 0.00 H new ATOM 0 HE2 TYR A 26 1.645 9.238 -3.351 1.00 0.00 H new ATOM 0 HH TYR A 26 0.707 8.946 -5.331 1.00 0.00 H new ATOM 368 N LEU A 27 4.726 4.427 0.155 1.00 0.00 N ATOM 369 CA LEU A 27 5.909 4.331 0.995 1.00 0.00 C ATOM 370 C LEU A 27 6.647 5.656 0.942 1.00 0.00 C ATOM 371 O LEU A 27 7.285 5.971 -0.057 1.00 0.00 O ATOM 372 CB LEU A 27 6.825 3.201 0.511 1.00 0.00 C ATOM 373 CG LEU A 27 8.176 3.098 1.225 1.00 0.00 C ATOM 374 CD1 LEU A 27 7.987 2.949 2.727 1.00 0.00 C ATOM 375 CD2 LEU A 27 8.979 1.931 0.672 1.00 0.00 C ATOM 0 H LEU A 27 4.900 4.864 -0.750 1.00 0.00 H new ATOM 0 HA LEU A 27 5.611 4.108 2.019 1.00 0.00 H new ATOM 0 HB2 LEU A 27 6.298 2.254 0.628 1.00 0.00 H new ATOM 0 HB3 LEU A 27 7.006 3.335 -0.555 1.00 0.00 H new ATOM 0 HG LEU A 27 8.728 4.020 1.043 1.00 0.00 H new ATOM 0 HD11 LEU A 27 8.961 2.878 3.211 1.00 0.00 H new ATOM 0 HD12 LEU A 27 7.452 3.816 3.114 1.00 0.00 H new ATOM 0 HD13 LEU A 27 7.412 2.046 2.934 1.00 0.00 H new ATOM 0 HD21 LEU A 27 9.937 1.871 1.189 1.00 0.00 H new ATOM 0 HD22 LEU A 27 8.426 1.004 0.824 1.00 0.00 H new ATOM 0 HD23 LEU A 27 9.151 2.080 -0.394 1.00 0.00 H new ATOM 387 N ASN A 28 6.527 6.441 2.006 1.00 0.00 N ATOM 388 CA ASN A 28 7.163 7.759 2.074 1.00 0.00 C ATOM 389 C ASN A 28 6.676 8.623 0.909 1.00 0.00 C ATOM 390 O ASN A 28 7.458 9.284 0.228 1.00 0.00 O ATOM 391 CB ASN A 28 8.693 7.630 2.059 1.00 0.00 C ATOM 392 CG ASN A 28 9.395 8.931 2.413 1.00 0.00 C ATOM 393 OD1 ASN A 28 9.191 9.484 3.490 1.00 0.00 O ATOM 394 ND2 ASN A 28 10.225 9.425 1.506 1.00 0.00 N ATOM 0 H ASN A 28 5.994 6.190 2.838 1.00 0.00 H new ATOM 0 HA ASN A 28 6.883 8.239 3.012 1.00 0.00 H new ATOM 0 HB2 ASN A 28 8.995 6.855 2.764 1.00 0.00 H new ATOM 0 HB3 ASN A 28 9.016 7.305 1.070 1.00 0.00 H new ATOM 0 HD21 ASN A 28 10.722 10.296 1.691 1.00 0.00 H new ATOM 0 HD22 ASN A 28 10.367 8.934 0.623 1.00 0.00 H new ATOM 401 N SER A 29 5.359 8.579 0.689 1.00 0.00 N ATOM 402 CA SER A 29 4.692 9.323 -0.384 1.00 0.00 C ATOM 403 C SER A 29 5.019 8.757 -1.770 1.00 0.00 C ATOM 404 O SER A 29 4.612 9.317 -2.788 1.00 0.00 O ATOM 405 CB SER A 29 5.042 10.812 -0.310 1.00 0.00 C ATOM 406 OG SER A 29 4.686 11.350 0.955 1.00 0.00 O ATOM 0 H SER A 29 4.720 8.021 1.255 1.00 0.00 H new ATOM 0 HA SER A 29 3.618 9.209 -0.235 1.00 0.00 H new ATOM 0 HB2 SER A 29 6.110 10.948 -0.481 1.00 0.00 H new ATOM 0 HB3 SER A 29 4.521 11.353 -1.100 1.00 0.00 H new ATOM 0 HG SER A 29 4.919 12.301 0.983 1.00 0.00 H new ATOM 412 N ILE A 30 5.726 7.633 -1.809 1.00 0.00 N ATOM 413 CA ILE A 30 6.072 6.992 -3.070 1.00 0.00 C ATOM 414 C ILE A 30 5.042 5.915 -3.406 1.00 0.00 C ATOM 415 O ILE A 30 4.680 5.108 -2.548 1.00 0.00 O ATOM 416 CB ILE A 30 7.483 6.357 -3.018 1.00 0.00 C ATOM 417 CG1 ILE A 30 8.539 7.419 -2.689 1.00 0.00 C ATOM 418 CG2 ILE A 30 7.816 5.662 -4.333 1.00 0.00 C ATOM 419 CD1 ILE A 30 8.604 8.554 -3.692 1.00 0.00 C ATOM 0 H ILE A 30 6.070 7.147 -0.981 1.00 0.00 H new ATOM 0 HA ILE A 30 6.072 7.760 -3.843 1.00 0.00 H new ATOM 0 HB ILE A 30 7.488 5.607 -2.227 1.00 0.00 H new ATOM 0 HG12 ILE A 30 8.330 7.831 -1.702 1.00 0.00 H new ATOM 0 HG13 ILE A 30 9.517 6.940 -2.634 1.00 0.00 H new ATOM 0 HG21 ILE A 30 8.812 5.224 -4.271 1.00 0.00 H new ATOM 0 HG22 ILE A 30 7.085 4.876 -4.524 1.00 0.00 H new ATOM 0 HG23 ILE A 30 7.789 6.388 -5.145 1.00 0.00 H new ATOM 0 HD11 ILE A 30 9.374 9.263 -3.389 1.00 0.00 H new ATOM 0 HD12 ILE A 30 8.845 8.155 -4.677 1.00 0.00 H new ATOM 0 HD13 ILE A 30 7.640 9.061 -3.731 1.00 0.00 H new ATOM 431 N SER A 31 4.571 5.913 -4.645 1.00 0.00 N ATOM 432 CA SER A 31 3.588 4.940 -5.094 1.00 0.00 C ATOM 433 C SER A 31 4.201 3.546 -5.146 1.00 0.00 C ATOM 434 O SER A 31 5.185 3.320 -5.848 1.00 0.00 O ATOM 435 CB SER A 31 3.073 5.342 -6.477 1.00 0.00 C ATOM 436 OG SER A 31 2.811 6.736 -6.533 1.00 0.00 O ATOM 0 H SER A 31 4.857 6.580 -5.361 1.00 0.00 H new ATOM 0 HA SER A 31 2.757 4.921 -4.389 1.00 0.00 H new ATOM 0 HB2 SER A 31 3.809 5.075 -7.235 1.00 0.00 H new ATOM 0 HB3 SER A 31 2.163 4.787 -6.706 1.00 0.00 H new ATOM 0 HG SER A 31 2.064 6.953 -5.937 1.00 0.00 H new TER 442 SER A 31