USER MOD reduce.3.24.130724 H: found=0, std=0, add=133, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 129 hydrogens (12 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 4 CGU HN2 : A 4 CGU N : A 3 ASP C :(H bumps) USER MOD NoAdj-H: A 4 CGU H : A 4 CGU N : A 3 ASP C :(H bumps) USER MOD NoAdj-H: A 16 HYP H : A 16 HYP N : A 15 ASN C :(H bumps) USER MOD Single : A 1 ILE N :NH3+ 164:sc= -0.0317 (180deg=-0.506) USER MOD Single : A 4 CGUOE12 : rot 179:sc= -0.55 USER MOD Single : A 4 CGUOE22 : rot 178:sc= 0.864 USER MOD Single : A 7 SER OG : rot 79:sc= 0.623 USER MOD Single : A 8 ASN : amide:sc= 0.0983 K(o=0.098,f=-8!) USER MOD Single : A 14 ASN : amide:sc= 0.0349 X(o=0.035,f=-0.0074) USER MOD Single : A 15 ASN : amide:sc= -1.33! K(o=-1.3!,f=-0.05) USER MOD Single : A 16 HYP OD1 : rot 145:sc= 0.649 USER MOD Single : A 17 HIS : no HE2:sc= 0.58 K(o=0.58,f=-4!) USER MOD ----------------------------------------------------------------- ATOM 1 N ILE A 1 -4.923 10.406 4.465 1.00 0.00 N ATOM 2 CA ILE A 1 -3.892 9.378 4.431 1.00 0.00 C ATOM 3 C ILE A 1 -4.543 7.991 4.459 1.00 0.00 C ATOM 4 O ILE A 1 -4.044 7.038 5.053 1.00 0.00 O ATOM 5 CB ILE A 1 -2.888 9.562 5.603 1.00 0.00 C ATOM 6 CG1 ILE A 1 -1.678 8.628 5.457 1.00 0.00 C ATOM 7 CG2 ILE A 1 -3.572 9.349 6.949 1.00 0.00 C ATOM 8 CD1 ILE A 1 -0.859 8.882 4.208 1.00 0.00 C ATOM 0 H1 ILE A 1 -4.494 11.319 4.717 1.00 0.00 H new ATOM 0 H2 ILE A 1 -5.370 10.480 3.529 1.00 0.00 H new ATOM 0 H3 ILE A 1 -5.642 10.154 5.173 1.00 0.00 H new ATOM 0 HA ILE A 1 -3.325 9.472 3.505 1.00 0.00 H new ATOM 0 HB ILE A 1 -2.525 10.589 5.563 1.00 0.00 H new ATOM 0 HG12 ILE A 1 -1.036 8.740 6.331 1.00 0.00 H new ATOM 0 HG13 ILE A 1 -2.026 7.595 5.448 1.00 0.00 H new ATOM 0 HG21 ILE A 1 -2.846 9.484 7.751 1.00 0.00 H new ATOM 0 HG22 ILE A 1 -4.380 10.072 7.065 1.00 0.00 H new ATOM 0 HG23 ILE A 1 -3.979 8.339 6.994 1.00 0.00 H new ATOM 0 HD11 ILE A 1 -0.022 8.185 4.174 1.00 0.00 H new ATOM 0 HD12 ILE A 1 -1.485 8.741 3.327 1.00 0.00 H new ATOM 0 HD13 ILE A 1 -0.480 9.904 4.223 1.00 0.00 H new ATOM 20 N ARG A 2 -5.679 7.900 3.789 1.00 0.00 N ATOM 21 CA ARG A 2 -6.431 6.658 3.706 1.00 0.00 C ATOM 22 C ARG A 2 -5.889 5.741 2.617 1.00 0.00 C ATOM 23 O ARG A 2 -6.649 5.033 1.966 1.00 0.00 O ATOM 24 CB ARG A 2 -7.922 6.945 3.467 1.00 0.00 C ATOM 25 CG ARG A 2 -8.222 8.080 2.484 1.00 0.00 C ATOM 26 CD ARG A 2 -7.817 7.760 1.045 1.00 0.00 C ATOM 27 NE ARG A 2 -8.446 6.539 0.531 1.00 0.00 N ATOM 28 CZ ARG A 2 -9.749 6.379 0.298 1.00 0.00 C ATOM 29 NH1 ARG A 2 -10.602 7.384 0.486 1.00 0.00 N ATOM 30 NH2 ARG A 2 -10.194 5.210 -0.142 1.00 0.00 N ATOM 0 H ARG A 2 -6.105 8.680 3.289 1.00 0.00 H new ATOM 0 HA ARG A 2 -6.317 6.143 4.660 1.00 0.00 H new ATOM 0 HB2 ARG A 2 -8.396 6.034 3.100 1.00 0.00 H new ATOM 0 HB3 ARG A 2 -8.387 7.183 4.424 1.00 0.00 H new ATOM 0 HG2 ARG A 2 -9.289 8.303 2.512 1.00 0.00 H new ATOM 0 HG3 ARG A 2 -7.700 8.980 2.809 1.00 0.00 H new ATOM 0 HD2 ARG A 2 -8.086 8.599 0.403 1.00 0.00 H new ATOM 0 HD3 ARG A 2 -6.733 7.653 0.993 1.00 0.00 H new ATOM 0 HE ARG A 2 -7.835 5.746 0.335 1.00 0.00 H new ATOM 0 HH11 ARG A 2 -10.261 8.288 0.812 1.00 0.00 H new ATOM 0 HH12 ARG A 2 -11.597 7.249 0.304 1.00 0.00 H new ATOM 0 HH21 ARG A 2 -9.541 4.442 -0.299 1.00 0.00 H new ATOM 0 HH22 ARG A 2 -11.189 5.078 -0.323 1.00 0.00 H new ATOM 44 N ASP A 3 -4.580 5.763 2.426 1.00 0.00 N ATOM 45 CA ASP A 3 -3.938 4.935 1.407 1.00 0.00 C ATOM 46 C ASP A 3 -4.248 3.458 1.647 1.00 0.00 C ATOM 47 O ASP A 3 -3.771 2.849 2.617 1.00 0.00 O ATOM 48 CB ASP A 3 -2.425 5.170 1.408 1.00 0.00 C ATOM 49 CG ASP A 3 -1.736 4.587 0.185 1.00 0.00 C ATOM 50 OD1 ASP A 3 -1.920 3.383 -0.090 1.00 0.00 O ATOM 51 OD2 ASP A 3 -0.988 5.324 -0.484 1.00 0.00 O ATOM 0 H ASP A 3 -3.936 6.345 2.962 1.00 0.00 H new ATOM 0 HA ASP A 3 -4.333 5.216 0.431 1.00 0.00 H new ATOM 0 HB2 ASP A 3 -2.229 6.241 1.453 1.00 0.00 H new ATOM 0 HB3 ASP A 3 -1.994 4.729 2.307 1.00 0.00 H new HETATM 56 N CGU A 4 -5.070 2.898 0.769 1.00 0.00 N HETATM 57 CA CGU A 4 -5.485 1.508 0.868 1.00 0.00 C HETATM 58 C CGU A 4 -4.329 0.563 0.582 1.00 0.00 C HETATM 59 O CGU A 4 -4.151 -0.432 1.280 1.00 0.00 O HETATM 60 CB CGU A 4 -6.635 1.234 -0.105 1.00 0.00 C HETATM 61 CG CGU A 4 -7.676 2.342 -0.148 1.00 0.00 C HETATM 62 CD1 CGU A 4 -9.071 1.734 -0.136 1.00 0.00 C HETATM 63 CD2 CGU A 4 -7.326 3.329 -1.250 1.00 0.00 C HETATM 64 OE11 CGU A 4 -10.057 2.501 -0.072 1.00 0.00 O HETATM 65 OE12 CGU A 4 -9.177 0.486 -0.171 1.00 0.00 O HETATM 66 OE21 CGU A 4 -6.835 2.892 -2.312 1.00 0.00 O HETATM 67 OE22 CGU A 4 -7.509 4.547 -1.035 1.00 0.00 O HETATM 0 HE22 CGU A 4 -7.210 5.065 -1.812 1.00 0.00 H new HETATM 0 HE12 CGU A 4 -10.124 0.237 -0.139 1.00 0.00 H new HETATM 0 HG CGU A 4 -7.673 2.964 0.747 1.00 0.00 H new HETATM 0 HB3 CGU A 4 -6.227 1.092 -1.106 1.00 0.00 H new HETATM 0 HB2 CGU A 4 -7.122 0.300 0.176 1.00 0.00 H new HETATM 0 HA CGU A 4 -5.822 1.330 1.889 1.00 0.00 H new ATOM 73 N CYS A 5 -3.549 0.877 -0.443 1.00 0.00 N ATOM 74 CA CYS A 5 -2.410 0.048 -0.824 1.00 0.00 C ATOM 75 C CYS A 5 -1.373 -0.005 0.294 1.00 0.00 C ATOM 76 O CYS A 5 -0.787 -1.053 0.562 1.00 0.00 O ATOM 77 CB CYS A 5 -1.770 0.568 -2.111 1.00 0.00 C ATOM 78 SG CYS A 5 -0.488 -0.535 -2.794 1.00 0.00 S ATOM 0 H CYS A 5 -3.683 1.702 -1.028 1.00 0.00 H new ATOM 0 HA CYS A 5 -2.778 -0.963 -1.000 1.00 0.00 H new ATOM 0 HB2 CYS A 5 -2.548 0.712 -2.860 1.00 0.00 H new ATOM 0 HB3 CYS A 5 -1.329 1.546 -1.917 1.00 0.00 H new ATOM 83 N CYS A 6 -1.153 1.133 0.941 1.00 0.00 N ATOM 84 CA CYS A 6 -0.198 1.240 2.030 1.00 0.00 C ATOM 85 C CYS A 6 -0.592 0.305 3.164 1.00 0.00 C ATOM 86 O CYS A 6 0.244 -0.408 3.724 1.00 0.00 O ATOM 87 CB CYS A 6 -0.169 2.683 2.530 1.00 0.00 C ATOM 88 SG CYS A 6 1.379 3.181 3.350 1.00 0.00 S ATOM 0 H CYS A 6 -1.633 2.006 0.723 1.00 0.00 H new ATOM 0 HA CYS A 6 0.792 0.957 1.674 1.00 0.00 H new ATOM 0 HB2 CYS A 6 -0.345 3.348 1.685 1.00 0.00 H new ATOM 0 HB3 CYS A 6 -0.995 2.827 3.227 1.00 0.00 H new ATOM 93 N SER A 7 -1.876 0.316 3.489 1.00 0.00 N ATOM 94 CA SER A 7 -2.412 -0.521 4.549 1.00 0.00 C ATOM 95 C SER A 7 -2.477 -1.986 4.110 1.00 0.00 C ATOM 96 O SER A 7 -2.198 -2.892 4.894 1.00 0.00 O ATOM 97 CB SER A 7 -3.805 -0.022 4.933 1.00 0.00 C ATOM 98 OG SER A 7 -3.792 1.378 5.168 1.00 0.00 O ATOM 0 H SER A 7 -2.572 0.902 3.028 1.00 0.00 H new ATOM 0 HA SER A 7 -1.751 -0.459 5.414 1.00 0.00 H new ATOM 0 HB2 SER A 7 -4.512 -0.255 4.137 1.00 0.00 H new ATOM 0 HB3 SER A 7 -4.149 -0.542 5.827 1.00 0.00 H new ATOM 0 HG SER A 7 -3.800 1.854 4.311 1.00 0.00 H new ATOM 104 N ASN A 8 -2.861 -2.198 2.856 1.00 0.00 N ATOM 105 CA ASN A 8 -2.989 -3.540 2.293 1.00 0.00 C ATOM 106 C ASN A 8 -1.637 -4.238 2.200 1.00 0.00 C ATOM 107 O ASN A 8 -0.741 -3.783 1.491 1.00 0.00 O ATOM 108 CB ASN A 8 -3.615 -3.458 0.898 1.00 0.00 C ATOM 109 CG ASN A 8 -4.143 -4.792 0.406 1.00 0.00 C ATOM 110 OD1 ASN A 8 -3.391 -5.745 0.228 1.00 0.00 O ATOM 111 ND2 ASN A 8 -5.446 -4.863 0.176 1.00 0.00 N ATOM 0 H ASN A 8 -3.092 -1.449 2.203 1.00 0.00 H new ATOM 0 HA ASN A 8 -3.629 -4.122 2.957 1.00 0.00 H new ATOM 0 HB2 ASN A 8 -4.430 -2.734 0.913 1.00 0.00 H new ATOM 0 HB3 ASN A 8 -2.871 -3.086 0.193 1.00 0.00 H new ATOM 0 HD21 ASN A 8 -5.858 -5.733 -0.162 1.00 0.00 H new ATOM 0 HD22 ASN A 8 -6.037 -4.048 0.337 1.00 0.00 H new ATOM 118 N PRO A 9 -1.476 -5.367 2.902 1.00 0.00 N ATOM 119 CA PRO A 9 -0.229 -6.131 2.882 1.00 0.00 C ATOM 120 C PRO A 9 0.073 -6.696 1.496 1.00 0.00 C ATOM 121 O PRO A 9 1.208 -6.643 1.028 1.00 0.00 O ATOM 122 CB PRO A 9 -0.476 -7.263 3.887 1.00 0.00 C ATOM 123 CG PRO A 9 -1.958 -7.371 3.998 1.00 0.00 C ATOM 124 CD PRO A 9 -2.497 -5.989 3.764 1.00 0.00 C ATOM 0 HA PRO A 9 0.632 -5.513 3.134 1.00 0.00 H new ATOM 0 HB2 PRO A 9 -0.038 -8.199 3.541 1.00 0.00 H new ATOM 0 HB3 PRO A 9 -0.024 -7.037 4.853 1.00 0.00 H new ATOM 0 HG2 PRO A 9 -2.353 -8.073 3.263 1.00 0.00 H new ATOM 0 HG3 PRO A 9 -2.249 -7.741 4.981 1.00 0.00 H new ATOM 0 HD2 PRO A 9 -3.472 -6.015 3.278 1.00 0.00 H new ATOM 0 HD3 PRO A 9 -2.621 -5.442 4.699 1.00 0.00 H new ATOM 132 N ALA A 10 -0.957 -7.225 0.841 1.00 0.00 N ATOM 133 CA ALA A 10 -0.810 -7.797 -0.490 1.00 0.00 C ATOM 134 C ALA A 10 -0.374 -6.740 -1.498 1.00 0.00 C ATOM 135 O ALA A 10 0.533 -6.971 -2.293 1.00 0.00 O ATOM 136 CB ALA A 10 -2.109 -8.455 -0.935 1.00 0.00 C ATOM 0 H ALA A 10 -1.905 -7.268 1.214 1.00 0.00 H new ATOM 0 HA ALA A 10 -0.032 -8.559 -0.444 1.00 0.00 H new ATOM 0 HB1 ALA A 10 -1.980 -8.877 -1.932 1.00 0.00 H new ATOM 0 HB2 ALA A 10 -2.373 -9.249 -0.236 1.00 0.00 H new ATOM 0 HB3 ALA A 10 -2.905 -7.711 -0.956 1.00 0.00 H new ATOM 142 N CYS A 11 -1.015 -5.576 -1.457 1.00 0.00 N ATOM 143 CA CYS A 11 -0.671 -4.491 -2.371 1.00 0.00 C ATOM 144 C CYS A 11 0.762 -4.046 -2.116 1.00 0.00 C ATOM 145 O CYS A 11 1.543 -3.878 -3.050 1.00 0.00 O ATOM 146 CB CYS A 11 -1.627 -3.305 -2.206 1.00 0.00 C ATOM 147 SG CYS A 11 -1.547 -2.090 -3.565 1.00 0.00 S ATOM 0 H CYS A 11 -1.770 -5.360 -0.806 1.00 0.00 H new ATOM 0 HA CYS A 11 -0.764 -4.858 -3.393 1.00 0.00 H new ATOM 0 HB2 CYS A 11 -2.647 -3.682 -2.129 1.00 0.00 H new ATOM 0 HB3 CYS A 11 -1.403 -2.799 -1.267 1.00 0.00 H new ATOM 152 N ARG A 12 1.092 -3.887 -0.839 1.00 0.00 N ATOM 153 CA ARG A 12 2.431 -3.481 -0.418 1.00 0.00 C ATOM 154 C ARG A 12 3.496 -4.440 -0.953 1.00 0.00 C ATOM 155 O ARG A 12 4.562 -4.012 -1.389 1.00 0.00 O ATOM 156 CB ARG A 12 2.490 -3.432 1.110 1.00 0.00 C ATOM 157 CG ARG A 12 3.779 -2.856 1.668 1.00 0.00 C ATOM 158 CD ARG A 12 3.839 -3.008 3.179 1.00 0.00 C ATOM 159 NE ARG A 12 2.699 -2.375 3.848 1.00 0.00 N ATOM 160 CZ ARG A 12 2.468 -2.447 5.161 1.00 0.00 C ATOM 161 NH1 ARG A 12 3.291 -3.131 5.951 1.00 0.00 N ATOM 162 NH2 ARG A 12 1.411 -1.833 5.679 1.00 0.00 N ATOM 0 H ARG A 12 0.442 -4.035 -0.067 1.00 0.00 H new ATOM 0 HA ARG A 12 2.637 -2.492 -0.827 1.00 0.00 H new ATOM 0 HB2 ARG A 12 1.652 -2.838 1.475 1.00 0.00 H new ATOM 0 HB3 ARG A 12 2.358 -4.442 1.499 1.00 0.00 H new ATOM 0 HG2 ARG A 12 4.632 -3.361 1.215 1.00 0.00 H new ATOM 0 HG3 ARG A 12 3.854 -1.802 1.402 1.00 0.00 H new ATOM 0 HD2 ARG A 12 3.865 -4.067 3.434 1.00 0.00 H new ATOM 0 HD3 ARG A 12 4.765 -2.568 3.550 1.00 0.00 H new ATOM 0 HE ARG A 12 2.041 -1.847 3.275 1.00 0.00 H new ATOM 0 HH11 ARG A 12 4.103 -3.604 5.554 1.00 0.00 H new ATOM 0 HH12 ARG A 12 3.110 -3.183 6.953 1.00 0.00 H new ATOM 0 HH21 ARG A 12 0.779 -1.309 5.074 1.00 0.00 H new ATOM 0 HH22 ARG A 12 1.231 -1.886 6.682 1.00 0.00 H new ATOM 176 N VAL A 13 3.205 -5.739 -0.912 1.00 0.00 N ATOM 177 CA VAL A 13 4.146 -6.747 -1.395 1.00 0.00 C ATOM 178 C VAL A 13 4.269 -6.706 -2.919 1.00 0.00 C ATOM 179 O VAL A 13 5.374 -6.713 -3.460 1.00 0.00 O ATOM 180 CB VAL A 13 3.740 -8.170 -0.948 1.00 0.00 C ATOM 181 CG1 VAL A 13 4.647 -9.221 -1.575 1.00 0.00 C ATOM 182 CG2 VAL A 13 3.775 -8.283 0.568 1.00 0.00 C ATOM 0 H VAL A 13 2.329 -6.117 -0.551 1.00 0.00 H new ATOM 0 HA VAL A 13 5.114 -6.508 -0.954 1.00 0.00 H new ATOM 0 HB VAL A 13 2.721 -8.351 -1.291 1.00 0.00 H new ATOM 0 HG11 VAL A 13 4.339 -10.212 -1.243 1.00 0.00 H new ATOM 0 HG12 VAL A 13 4.575 -9.163 -2.661 1.00 0.00 H new ATOM 0 HG13 VAL A 13 5.678 -9.041 -1.270 1.00 0.00 H new ATOM 0 HG21 VAL A 13 3.486 -9.291 0.864 1.00 0.00 H new ATOM 0 HG22 VAL A 13 4.783 -8.074 0.925 1.00 0.00 H new ATOM 0 HG23 VAL A 13 3.080 -7.564 1.003 1.00 0.00 H new ATOM 192 N ASN A 14 3.128 -6.661 -3.600 1.00 0.00 N ATOM 193 CA ASN A 14 3.101 -6.620 -5.062 1.00 0.00 C ATOM 194 C ASN A 14 3.763 -5.358 -5.585 1.00 0.00 C ATOM 195 O ASN A 14 4.630 -5.410 -6.457 1.00 0.00 O ATOM 196 CB ASN A 14 1.668 -6.688 -5.574 1.00 0.00 C ATOM 197 CG ASN A 14 1.091 -8.090 -5.527 1.00 0.00 C ATOM 198 OD1 ASN A 14 1.586 -8.998 -6.188 1.00 0.00 O ATOM 199 ND2 ASN A 14 0.040 -8.277 -4.745 1.00 0.00 N ATOM 0 H ASN A 14 2.206 -6.652 -3.163 1.00 0.00 H new ATOM 0 HA ASN A 14 3.655 -7.485 -5.426 1.00 0.00 H new ATOM 0 HB2 ASN A 14 1.043 -6.023 -4.978 1.00 0.00 H new ATOM 0 HB3 ASN A 14 1.636 -6.322 -6.600 1.00 0.00 H new ATOM 0 HD21 ASN A 14 -0.387 -9.201 -4.677 1.00 0.00 H new ATOM 0 HD22 ASN A 14 -0.343 -7.497 -4.211 1.00 0.00 H new ATOM 206 N ASN A 15 3.362 -4.223 -5.039 1.00 0.00 N ATOM 207 CA ASN A 15 3.934 -2.943 -5.437 1.00 0.00 C ATOM 208 C ASN A 15 4.518 -2.231 -4.221 1.00 0.00 C ATOM 209 O ASN A 15 3.793 -1.642 -3.418 1.00 0.00 O ATOM 210 CB ASN A 15 2.886 -2.056 -6.125 1.00 0.00 C ATOM 211 CG ASN A 15 2.612 -2.444 -7.572 1.00 0.00 C ATOM 212 OD1 ASN A 15 1.799 -1.816 -8.247 1.00 0.00 O ATOM 213 ND2 ASN A 15 3.284 -3.475 -8.066 1.00 0.00 N ATOM 0 H ASN A 15 2.643 -4.159 -4.319 1.00 0.00 H new ATOM 0 HA ASN A 15 4.732 -3.134 -6.154 1.00 0.00 H new ATOM 0 HB2 ASN A 15 1.954 -2.106 -5.562 1.00 0.00 H new ATOM 0 HB3 ASN A 15 3.222 -1.020 -6.093 1.00 0.00 H new ATOM 0 HD21 ASN A 15 3.133 -3.767 -9.032 1.00 0.00 H new ATOM 0 HD22 ASN A 15 3.952 -3.976 -7.480 1.00 0.00 H new HETATM 220 N HYP A 16 5.849 -2.293 -4.060 1.00 0.00 N HETATM 221 CA HYP A 16 6.528 -1.672 -2.932 1.00 0.00 C HETATM 222 C HYP A 16 6.895 -0.215 -3.182 1.00 0.00 C HETATM 223 O HYP A 16 7.120 0.197 -4.319 1.00 0.00 O HETATM 224 CB HYP A 16 7.799 -2.512 -2.771 1.00 0.00 C HETATM 225 CG HYP A 16 7.532 -3.805 -3.479 1.00 0.00 C HETATM 226 CD HYP A 16 6.206 -3.710 -4.177 1.00 0.00 C HETATM 227 OD1 HYP A 16 7.476 -4.885 -2.571 1.00 0.00 O HETATM 0 HD23 HYP A 16 5.460 -4.351 -3.707 1.00 0.00 H new HETATM 0 HD22 HYP A 16 6.280 -4.019 -5.220 1.00 0.00 H new HETATM 0 HG HYP A 16 8.342 -3.981 -4.187 1.00 0.00 H new HETATM 0 HD1 HYP A 16 6.808 -5.534 -2.876 1.00 0.00 H new HETATM 0 HB3 HYP A 16 8.661 -2.002 -3.202 1.00 0.00 H new HETATM 0 HB2 HYP A 16 8.023 -2.683 -1.718 1.00 0.00 H new HETATM 0 HA HYP A 16 5.889 -1.653 -2.049 1.00 0.00 H new ATOM 235 N HIS A 17 6.976 0.542 -2.093 1.00 0.00 N ATOM 236 CA HIS A 17 7.339 1.955 -2.122 1.00 0.00 C ATOM 237 C HIS A 17 6.356 2.769 -2.952 1.00 0.00 C ATOM 238 O HIS A 17 6.718 3.740 -3.614 1.00 0.00 O ATOM 239 CB HIS A 17 8.782 2.114 -2.622 1.00 0.00 C ATOM 240 CG HIS A 17 9.428 3.439 -2.307 1.00 0.00 C ATOM 241 ND1 HIS A 17 8.981 4.645 -2.803 1.00 0.00 N ATOM 242 CD2 HIS A 17 10.505 3.732 -1.539 1.00 0.00 C ATOM 243 CE1 HIS A 17 9.750 5.619 -2.358 1.00 0.00 C ATOM 244 NE2 HIS A 17 10.682 5.093 -1.588 1.00 0.00 N ATOM 0 H HIS A 17 6.789 0.188 -1.155 1.00 0.00 H new ATOM 0 HA HIS A 17 7.285 2.349 -1.107 1.00 0.00 H new ATOM 0 HB2 HIS A 17 9.389 1.320 -2.188 1.00 0.00 H new ATOM 0 HB3 HIS A 17 8.793 1.970 -3.702 1.00 0.00 H new ATOM 0 HD1 HIS A 17 8.178 4.765 -3.420 1.00 0.00 H new ATOM 0 HD2 HIS A 17 11.111 3.027 -0.990 1.00 0.00 H new ATOM 0 HE1 HIS A 17 9.636 6.669 -2.585 1.00 0.00 H new ATOM 252 N VAL A 18 5.100 2.397 -2.866 1.00 0.00 N ATOM 253 CA VAL A 18 4.059 3.122 -3.553 1.00 0.00 C ATOM 254 C VAL A 18 3.599 4.262 -2.657 1.00 0.00 C ATOM 255 O VAL A 18 3.542 5.421 -3.063 1.00 0.00 O ATOM 256 CB VAL A 18 2.872 2.207 -3.900 1.00 0.00 C ATOM 257 CG1 VAL A 18 1.671 3.035 -4.299 1.00 0.00 C ATOM 258 CG2 VAL A 18 3.252 1.246 -5.013 1.00 0.00 C ATOM 0 H VAL A 18 4.775 1.595 -2.326 1.00 0.00 H new ATOM 0 HA VAL A 18 4.453 3.511 -4.492 1.00 0.00 H new ATOM 0 HB VAL A 18 2.611 1.624 -3.017 1.00 0.00 H new ATOM 0 HG11 VAL A 18 0.838 2.375 -4.542 1.00 0.00 H new ATOM 0 HG12 VAL A 18 1.388 3.687 -3.473 1.00 0.00 H new ATOM 0 HG13 VAL A 18 1.920 3.641 -5.170 1.00 0.00 H new ATOM 0 HG21 VAL A 18 2.402 0.606 -5.247 1.00 0.00 H new ATOM 0 HG22 VAL A 18 3.536 1.811 -5.901 1.00 0.00 H new ATOM 0 HG23 VAL A 18 4.092 0.630 -4.691 1.00 0.00 H new ATOM 268 N CYS A 19 3.311 3.903 -1.418 1.00 0.00 N ATOM 269 CA CYS A 19 2.883 4.856 -0.406 1.00 0.00 C ATOM 270 C CYS A 19 4.087 5.419 0.340 1.00 0.00 C ATOM 271 O CYS A 19 5.202 4.894 0.220 1.00 0.00 O ATOM 272 CB CYS A 19 1.923 4.165 0.559 1.00 0.00 C ATOM 273 SG CYS A 19 1.944 4.802 2.267 1.00 0.00 S ATOM 0 H CYS A 19 3.367 2.941 -1.084 1.00 0.00 H new ATOM 0 HA CYS A 19 2.369 5.689 -0.886 1.00 0.00 H new ATOM 0 HB2 CYS A 19 0.910 4.257 0.167 1.00 0.00 H new ATOM 0 HB3 CYS A 19 2.160 3.101 0.582 1.00 0.00 H new TER 278 CYS A 19