USER MOD reduce.3.24.130724 H: found=0, std=0, add=215, rem=0, adj=11 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 1 CYS N :NH3+ 121:sc= 0.112 (180deg=-0.122) USER MOD Set 1.2: A 31 SER OG : rot 180:sc= 0 USER MOD Single : A 4 SER OG : rot 36:sc= 0.111 USER MOD Single : A 7 MET CE :methyl -138:sc= -2.33! (180deg=-5.22!) USER MOD Single : A 9 SER OG : rot -50:sc= 0.408 USER MOD Single : A 13 THR OG1 : rot -102:sc= 0.91 USER MOD Single : A 19 SER OG : rot 180:sc= -0.0188 USER MOD Single : A 21 LYS NZ :NH3+ -145:sc= -0.942! (180deg=-3.94!) USER MOD Single : A 22 ASN : amide:sc= -1.57 K(o=-1.6,f=-4.8!) USER MOD Single : A 23 LYS NZ :NH3+ -151:sc= 0 (180deg=-0.0772) USER MOD Single : A 26 TYR OH : rot 180:sc= 0 USER MOD Single : A 28 ASN : amide:sc= 0 X(o=0,f=0.019) USER MOD Single : A 29 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 1 3.621 2.545 -4.188 1.00 0.00 N ATOM 2 CA CYS A 1 4.150 1.191 -4.248 1.00 0.00 C ATOM 3 C CYS A 1 3.471 0.411 -5.368 1.00 0.00 C ATOM 4 O CYS A 1 3.730 -0.774 -5.560 1.00 0.00 O ATOM 5 CB CYS A 1 3.955 0.482 -2.906 1.00 0.00 C ATOM 6 SG CYS A 1 4.818 1.284 -1.513 1.00 0.00 S ATOM 0 H3 CYS A 1 3.209 2.715 -3.249 1.00 0.00 H new ATOM 0 HA CYS A 1 5.219 1.242 -4.457 1.00 0.00 H new ATOM 0 HB2 CYS A 1 2.889 0.436 -2.682 1.00 0.00 H new ATOM 0 HB3 CYS A 1 4.307 -0.546 -2.995 1.00 0.00 H new ATOM 11 N GLY A 2 2.611 1.103 -6.117 1.00 0.00 N ATOM 12 CA GLY A 2 1.912 0.479 -7.230 1.00 0.00 C ATOM 13 C GLY A 2 0.967 -0.628 -6.801 1.00 0.00 C ATOM 14 O GLY A 2 0.907 -1.679 -7.435 1.00 0.00 O ATOM 0 H GLY A 2 2.386 2.087 -5.971 1.00 0.00 H new ATOM 0 HA2 GLY A 2 1.348 1.241 -7.768 1.00 0.00 H new ATOM 0 HA3 GLY A 2 2.644 0.072 -7.928 1.00 0.00 H new ATOM 18 N GLU A 3 0.223 -0.386 -5.734 1.00 0.00 N ATOM 19 CA GLU A 3 -0.728 -1.360 -5.221 1.00 0.00 C ATOM 20 C GLU A 3 -1.880 -0.630 -4.543 1.00 0.00 C ATOM 21 O GLU A 3 -1.695 0.471 -4.019 1.00 0.00 O ATOM 22 CB GLU A 3 -0.035 -2.318 -4.243 1.00 0.00 C ATOM 23 CG GLU A 3 -0.952 -3.388 -3.669 1.00 0.00 C ATOM 24 CD GLU A 3 -0.209 -4.391 -2.810 1.00 0.00 C ATOM 25 OE1 GLU A 3 0.631 -3.973 -1.987 1.00 0.00 O ATOM 26 OE2 GLU A 3 -0.481 -5.597 -2.934 1.00 0.00 O ATOM 0 H GLU A 3 0.260 0.484 -5.202 1.00 0.00 H new ATOM 0 HA GLU A 3 -1.123 -1.953 -6.046 1.00 0.00 H new ATOM 0 HB2 GLU A 3 0.797 -2.803 -4.754 1.00 0.00 H new ATOM 0 HB3 GLU A 3 0.389 -1.739 -3.422 1.00 0.00 H new ATOM 0 HG2 GLU A 3 -1.732 -2.912 -3.074 1.00 0.00 H new ATOM 0 HG3 GLU A 3 -1.449 -3.912 -4.486 1.00 0.00 H new ATOM 33 N SER A 4 -3.066 -1.217 -4.572 1.00 0.00 N ATOM 34 CA SER A 4 -4.226 -0.586 -3.970 1.00 0.00 C ATOM 35 C SER A 4 -4.882 -1.487 -2.927 1.00 0.00 C ATOM 36 O SER A 4 -5.251 -2.626 -3.213 1.00 0.00 O ATOM 37 CB SER A 4 -5.239 -0.210 -5.051 1.00 0.00 C ATOM 38 OG SER A 4 -5.549 -1.323 -5.871 1.00 0.00 O ATOM 0 H SER A 4 -3.249 -2.123 -5.003 1.00 0.00 H new ATOM 0 HA SER A 4 -3.886 0.316 -3.462 1.00 0.00 H new ATOM 0 HB2 SER A 4 -6.149 0.167 -4.585 1.00 0.00 H new ATOM 0 HB3 SER A 4 -4.838 0.597 -5.664 1.00 0.00 H new ATOM 0 HG SER A 4 -5.565 -2.137 -5.325 1.00 0.00 H new ATOM 44 N CYS A 5 -5.055 -0.945 -1.732 1.00 0.00 N ATOM 45 CA CYS A 5 -5.698 -1.652 -0.631 1.00 0.00 C ATOM 46 C CYS A 5 -7.195 -1.357 -0.631 1.00 0.00 C ATOM 47 O CYS A 5 -7.822 -1.225 0.418 1.00 0.00 O ATOM 48 CB CYS A 5 -5.073 -1.227 0.700 1.00 0.00 C ATOM 49 SG CYS A 5 -4.774 0.564 0.837 1.00 0.00 S ATOM 0 H CYS A 5 -4.753 0.000 -1.496 1.00 0.00 H new ATOM 0 HA CYS A 5 -5.550 -2.724 -0.759 1.00 0.00 H new ATOM 0 HB2 CYS A 5 -5.728 -1.539 1.514 1.00 0.00 H new ATOM 0 HB3 CYS A 5 -4.128 -1.754 0.831 1.00 0.00 H new ATOM 54 N ALA A 6 -7.744 -1.238 -1.832 1.00 0.00 N ATOM 55 CA ALA A 6 -9.161 -0.935 -2.027 1.00 0.00 C ATOM 56 C ALA A 6 -10.072 -1.997 -1.422 1.00 0.00 C ATOM 57 O ALA A 6 -11.174 -1.699 -0.972 1.00 0.00 O ATOM 58 CB ALA A 6 -9.461 -0.783 -3.511 1.00 0.00 C ATOM 0 H ALA A 6 -7.222 -1.348 -2.701 1.00 0.00 H new ATOM 0 HA ALA A 6 -9.364 0.002 -1.508 1.00 0.00 H new ATOM 0 HB1 ALA A 6 -10.519 -0.557 -3.647 1.00 0.00 H new ATOM 0 HB2 ALA A 6 -8.861 0.029 -3.922 1.00 0.00 H new ATOM 0 HB3 ALA A 6 -9.219 -1.711 -4.028 1.00 0.00 H new ATOM 64 N MET A 7 -9.611 -3.234 -1.431 1.00 0.00 N ATOM 65 CA MET A 7 -10.394 -4.343 -0.898 1.00 0.00 C ATOM 66 C MET A 7 -10.133 -4.520 0.586 1.00 0.00 C ATOM 67 O MET A 7 -11.048 -4.503 1.406 1.00 0.00 O ATOM 68 CB MET A 7 -10.042 -5.638 -1.626 1.00 0.00 C ATOM 69 CG MET A 7 -11.007 -6.791 -1.364 1.00 0.00 C ATOM 70 SD MET A 7 -12.604 -6.594 -2.188 1.00 0.00 S ATOM 71 CE MET A 7 -13.431 -5.416 -1.117 1.00 0.00 C ATOM 0 H MET A 7 -8.698 -3.500 -1.801 1.00 0.00 H new ATOM 0 HA MET A 7 -11.449 -4.113 -1.051 1.00 0.00 H new ATOM 0 HB2 MET A 7 -10.012 -5.441 -2.698 1.00 0.00 H new ATOM 0 HB3 MET A 7 -9.039 -5.946 -1.330 1.00 0.00 H new ATOM 0 HG2 MET A 7 -10.548 -7.722 -1.697 1.00 0.00 H new ATOM 0 HG3 MET A 7 -11.170 -6.882 -0.290 1.00 0.00 H new ATOM 0 HE1 MET A 7 -14.470 -5.716 -0.979 1.00 0.00 H new ATOM 0 HE2 MET A 7 -12.930 -5.390 -0.149 1.00 0.00 H new ATOM 0 HE3 MET A 7 -13.397 -4.425 -1.571 1.00 0.00 H new ATOM 81 N ILE A 8 -8.870 -4.687 0.913 1.00 0.00 N ATOM 82 CA ILE A 8 -8.448 -4.866 2.291 1.00 0.00 C ATOM 83 C ILE A 8 -7.305 -3.918 2.610 1.00 0.00 C ATOM 84 O ILE A 8 -6.447 -3.677 1.765 1.00 0.00 O ATOM 85 CB ILE A 8 -8.001 -6.319 2.581 1.00 0.00 C ATOM 86 CG1 ILE A 8 -6.930 -6.767 1.579 1.00 0.00 C ATOM 87 CG2 ILE A 8 -9.199 -7.260 2.552 1.00 0.00 C ATOM 88 CD1 ILE A 8 -6.353 -8.136 1.873 1.00 0.00 C ATOM 0 H ILE A 8 -8.107 -4.703 0.236 1.00 0.00 H new ATOM 0 HA ILE A 8 -9.309 -4.647 2.923 1.00 0.00 H new ATOM 0 HB ILE A 8 -7.564 -6.353 3.579 1.00 0.00 H new ATOM 0 HG12 ILE A 8 -7.362 -6.772 0.578 1.00 0.00 H new ATOM 0 HG13 ILE A 8 -6.122 -6.036 1.574 1.00 0.00 H new ATOM 0 HG21 ILE A 8 -8.867 -8.278 2.758 1.00 0.00 H new ATOM 0 HG22 ILE A 8 -9.921 -6.953 3.309 1.00 0.00 H new ATOM 0 HG23 ILE A 8 -9.667 -7.223 1.568 1.00 0.00 H new ATOM 0 HD11 ILE A 8 -5.603 -8.384 1.122 1.00 0.00 H new ATOM 0 HD12 ILE A 8 -5.891 -8.132 2.860 1.00 0.00 H new ATOM 0 HD13 ILE A 8 -7.150 -8.879 1.849 1.00 0.00 H new ATOM 100 N SER A 9 -7.303 -3.380 3.823 1.00 0.00 N ATOM 101 CA SER A 9 -6.269 -2.448 4.259 1.00 0.00 C ATOM 102 C SER A 9 -4.978 -3.190 4.605 1.00 0.00 C ATOM 103 O SER A 9 -4.416 -3.028 5.686 1.00 0.00 O ATOM 104 CB SER A 9 -6.768 -1.633 5.458 1.00 0.00 C ATOM 105 OG SER A 9 -5.814 -0.671 5.872 1.00 0.00 O ATOM 0 H SER A 9 -8.013 -3.575 4.529 1.00 0.00 H new ATOM 0 HA SER A 9 -6.050 -1.763 3.440 1.00 0.00 H new ATOM 0 HB2 SER A 9 -7.699 -1.132 5.195 1.00 0.00 H new ATOM 0 HB3 SER A 9 -6.991 -2.305 6.287 1.00 0.00 H new ATOM 0 HG SER A 9 -4.940 -1.101 5.977 1.00 0.00 H new ATOM 111 N PHE A 10 -4.524 -3.988 3.663 1.00 0.00 N ATOM 112 CA PHE A 10 -3.301 -4.756 3.802 1.00 0.00 C ATOM 113 C PHE A 10 -2.692 -4.930 2.426 1.00 0.00 C ATOM 114 O PHE A 10 -3.304 -5.519 1.535 1.00 0.00 O ATOM 115 CB PHE A 10 -3.575 -6.119 4.441 1.00 0.00 C ATOM 116 CG PHE A 10 -2.359 -7.003 4.538 1.00 0.00 C ATOM 117 CD1 PHE A 10 -1.197 -6.547 5.143 1.00 0.00 C ATOM 118 CD2 PHE A 10 -2.378 -8.287 4.019 1.00 0.00 C ATOM 119 CE1 PHE A 10 -0.079 -7.357 5.229 1.00 0.00 C ATOM 120 CE2 PHE A 10 -1.264 -9.102 4.102 1.00 0.00 C ATOM 121 CZ PHE A 10 -0.113 -8.635 4.709 1.00 0.00 C ATOM 0 H PHE A 10 -4.997 -4.125 2.769 1.00 0.00 H new ATOM 0 HA PHE A 10 -2.610 -4.225 4.456 1.00 0.00 H new ATOM 0 HB2 PHE A 10 -3.981 -5.966 5.441 1.00 0.00 H new ATOM 0 HB3 PHE A 10 -4.341 -6.634 3.861 1.00 0.00 H new ATOM 0 HD1 PHE A 10 -1.165 -5.548 5.552 1.00 0.00 H new ATOM 0 HD2 PHE A 10 -3.274 -8.656 3.543 1.00 0.00 H new ATOM 0 HE1 PHE A 10 0.820 -6.990 5.703 1.00 0.00 H new ATOM 0 HE2 PHE A 10 -1.293 -10.101 3.693 1.00 0.00 H new ATOM 0 HZ PHE A 10 0.758 -9.269 4.776 1.00 0.00 H new ATOM 131 N CYS A 11 -1.508 -4.389 2.254 1.00 0.00 N ATOM 132 CA CYS A 11 -0.823 -4.454 0.980 1.00 0.00 C ATOM 133 C CYS A 11 0.145 -5.631 0.932 1.00 0.00 C ATOM 134 O CYS A 11 0.732 -6.004 1.947 1.00 0.00 O ATOM 135 CB CYS A 11 -0.070 -3.141 0.749 1.00 0.00 C ATOM 136 SG CYS A 11 -1.120 -1.653 0.849 1.00 0.00 S ATOM 0 H CYS A 11 -0.995 -3.895 2.985 1.00 0.00 H new ATOM 0 HA CYS A 11 -1.561 -4.601 0.192 1.00 0.00 H new ATOM 0 HB2 CYS A 11 0.729 -3.059 1.485 1.00 0.00 H new ATOM 0 HB3 CYS A 11 0.403 -3.174 -0.233 1.00 0.00 H new ATOM 141 N PHE A 12 0.342 -6.197 -0.251 1.00 0.00 N ATOM 142 CA PHE A 12 1.278 -7.294 -0.411 1.00 0.00 C ATOM 143 C PHE A 12 2.688 -6.746 -0.222 1.00 0.00 C ATOM 144 O PHE A 12 3.551 -7.388 0.375 1.00 0.00 O ATOM 145 CB PHE A 12 1.128 -7.941 -1.793 1.00 0.00 C ATOM 146 CG PHE A 12 2.001 -9.146 -2.004 1.00 0.00 C ATOM 147 CD1 PHE A 12 2.009 -10.184 -1.083 1.00 0.00 C ATOM 148 CD2 PHE A 12 2.808 -9.244 -3.125 1.00 0.00 C ATOM 149 CE1 PHE A 12 2.809 -11.293 -1.277 1.00 0.00 C ATOM 150 CE2 PHE A 12 3.609 -10.352 -3.325 1.00 0.00 C ATOM 151 CZ PHE A 12 3.610 -11.379 -2.399 1.00 0.00 C ATOM 0 H PHE A 12 -0.133 -5.914 -1.108 1.00 0.00 H new ATOM 0 HA PHE A 12 1.076 -8.066 0.331 1.00 0.00 H new ATOM 0 HB2 PHE A 12 0.087 -8.230 -1.936 1.00 0.00 H new ATOM 0 HB3 PHE A 12 1.360 -7.199 -2.557 1.00 0.00 H new ATOM 0 HD1 PHE A 12 1.383 -10.124 -0.205 1.00 0.00 H new ATOM 0 HD2 PHE A 12 2.811 -8.445 -3.852 1.00 0.00 H new ATOM 0 HE1 PHE A 12 2.808 -12.093 -0.551 1.00 0.00 H new ATOM 0 HE2 PHE A 12 4.234 -10.416 -4.204 1.00 0.00 H new ATOM 0 HZ PHE A 12 4.235 -12.246 -2.553 1.00 0.00 H new ATOM 161 N THR A 13 2.898 -5.530 -0.720 1.00 0.00 N ATOM 162 CA THR A 13 4.185 -4.862 -0.601 1.00 0.00 C ATOM 163 C THR A 13 4.321 -4.168 0.763 1.00 0.00 C ATOM 164 O THR A 13 5.305 -3.481 1.032 1.00 0.00 O ATOM 165 CB THR A 13 4.390 -3.839 -1.748 1.00 0.00 C ATOM 166 OG1 THR A 13 5.702 -3.265 -1.687 1.00 0.00 O ATOM 167 CG2 THR A 13 3.351 -2.730 -1.687 1.00 0.00 C ATOM 0 H THR A 13 2.188 -4.988 -1.212 1.00 0.00 H new ATOM 0 HA THR A 13 4.961 -5.624 -0.678 1.00 0.00 H new ATOM 0 HB THR A 13 4.276 -4.377 -2.689 1.00 0.00 H new ATOM 0 HG1 THR A 13 5.648 -2.367 -1.298 1.00 0.00 H new ATOM 0 HG21 THR A 13 3.520 -2.028 -2.503 1.00 0.00 H new ATOM 0 HG22 THR A 13 2.354 -3.160 -1.779 1.00 0.00 H new ATOM 0 HG23 THR A 13 3.434 -2.206 -0.735 1.00 0.00 H new ATOM 175 N GLU A 14 3.335 -4.357 1.630 1.00 0.00 N ATOM 176 CA GLU A 14 3.356 -3.757 2.962 1.00 0.00 C ATOM 177 C GLU A 14 4.512 -4.325 3.779 1.00 0.00 C ATOM 178 O GLU A 14 5.140 -3.624 4.570 1.00 0.00 O ATOM 179 CB GLU A 14 2.025 -4.022 3.664 1.00 0.00 C ATOM 180 CG GLU A 14 1.764 -3.148 4.872 1.00 0.00 C ATOM 181 CD GLU A 14 0.288 -2.874 5.066 1.00 0.00 C ATOM 182 OE1 GLU A 14 -0.329 -2.277 4.152 1.00 0.00 O ATOM 183 OE2 GLU A 14 -0.257 -3.259 6.115 1.00 0.00 O ATOM 0 H GLU A 14 2.508 -4.922 1.436 1.00 0.00 H new ATOM 0 HA GLU A 14 3.500 -2.681 2.868 1.00 0.00 H new ATOM 0 HB2 GLU A 14 1.216 -3.879 2.947 1.00 0.00 H new ATOM 0 HB3 GLU A 14 1.995 -5.066 3.974 1.00 0.00 H new ATOM 0 HG2 GLU A 14 2.163 -3.633 5.763 1.00 0.00 H new ATOM 0 HG3 GLU A 14 2.296 -2.204 4.758 1.00 0.00 H new ATOM 190 N VAL A 15 4.785 -5.606 3.568 1.00 0.00 N ATOM 191 CA VAL A 15 5.856 -6.311 4.267 1.00 0.00 C ATOM 192 C VAL A 15 7.227 -5.651 4.055 1.00 0.00 C ATOM 193 O VAL A 15 8.081 -5.695 4.937 1.00 0.00 O ATOM 194 CB VAL A 15 5.913 -7.798 3.832 1.00 0.00 C ATOM 195 CG1 VAL A 15 6.231 -7.930 2.350 1.00 0.00 C ATOM 196 CG2 VAL A 15 6.918 -8.577 4.671 1.00 0.00 C ATOM 0 H VAL A 15 4.270 -6.188 2.907 1.00 0.00 H new ATOM 0 HA VAL A 15 5.624 -6.256 5.331 1.00 0.00 H new ATOM 0 HB VAL A 15 4.925 -8.227 4.001 1.00 0.00 H new ATOM 0 HG11 VAL A 15 6.264 -8.985 2.077 1.00 0.00 H new ATOM 0 HG12 VAL A 15 5.459 -7.428 1.766 1.00 0.00 H new ATOM 0 HG13 VAL A 15 7.198 -7.472 2.143 1.00 0.00 H new ATOM 0 HG21 VAL A 15 6.937 -9.617 4.344 1.00 0.00 H new ATOM 0 HG22 VAL A 15 7.909 -8.140 4.550 1.00 0.00 H new ATOM 0 HG23 VAL A 15 6.628 -8.532 5.721 1.00 0.00 H new ATOM 206 N ILE A 16 7.442 -5.052 2.886 1.00 0.00 N ATOM 207 CA ILE A 16 8.720 -4.412 2.596 1.00 0.00 C ATOM 208 C ILE A 16 8.822 -3.039 3.257 1.00 0.00 C ATOM 209 O ILE A 16 9.914 -2.490 3.406 1.00 0.00 O ATOM 210 CB ILE A 16 8.984 -4.292 1.073 1.00 0.00 C ATOM 211 CG1 ILE A 16 10.484 -4.162 0.796 1.00 0.00 C ATOM 212 CG2 ILE A 16 8.240 -3.105 0.473 1.00 0.00 C ATOM 213 CD1 ILE A 16 11.288 -5.370 1.229 1.00 0.00 C ATOM 0 H ILE A 16 6.756 -4.997 2.133 1.00 0.00 H new ATOM 0 HA ILE A 16 9.489 -5.059 3.018 1.00 0.00 H new ATOM 0 HB ILE A 16 8.612 -5.202 0.601 1.00 0.00 H new ATOM 0 HG12 ILE A 16 10.635 -3.999 -0.271 1.00 0.00 H new ATOM 0 HG13 ILE A 16 10.865 -3.279 1.310 1.00 0.00 H new ATOM 0 HG21 ILE A 16 8.446 -3.049 -0.596 1.00 0.00 H new ATOM 0 HG22 ILE A 16 7.169 -3.230 0.630 1.00 0.00 H new ATOM 0 HG23 ILE A 16 8.572 -2.186 0.955 1.00 0.00 H new ATOM 0 HD11 ILE A 16 12.341 -5.207 1.002 1.00 0.00 H new ATOM 0 HD12 ILE A 16 11.168 -5.522 2.302 1.00 0.00 H new ATOM 0 HD13 ILE A 16 10.934 -6.253 0.696 1.00 0.00 H new ATOM 225 N GLY A 17 7.686 -2.491 3.660 1.00 0.00 N ATOM 226 CA GLY A 17 7.693 -1.192 4.303 1.00 0.00 C ATOM 227 C GLY A 17 6.503 -0.333 3.927 1.00 0.00 C ATOM 228 O GLY A 17 6.151 0.593 4.656 1.00 0.00 O ATOM 0 H GLY A 17 6.765 -2.918 3.555 1.00 0.00 H new ATOM 0 HA2 GLY A 17 7.707 -1.329 5.384 1.00 0.00 H new ATOM 0 HA3 GLY A 17 8.610 -0.667 4.037 1.00 0.00 H new ATOM 232 N CYS A 18 5.892 -0.625 2.780 1.00 0.00 N ATOM 233 CA CYS A 18 4.740 0.145 2.309 1.00 0.00 C ATOM 234 C CYS A 18 3.595 0.091 3.311 1.00 0.00 C ATOM 235 O CYS A 18 3.549 -0.781 4.171 1.00 0.00 O ATOM 236 CB CYS A 18 4.254 -0.373 0.959 1.00 0.00 C ATOM 237 SG CYS A 18 5.487 -0.263 -0.378 1.00 0.00 S ATOM 0 H CYS A 18 6.173 -1.386 2.161 1.00 0.00 H new ATOM 0 HA CYS A 18 5.065 1.180 2.200 1.00 0.00 H new ATOM 0 HB2 CYS A 18 3.950 -1.414 1.071 1.00 0.00 H new ATOM 0 HB3 CYS A 18 3.367 0.189 0.666 1.00 0.00 H new ATOM 242 N SER A 19 2.676 1.030 3.197 1.00 0.00 N ATOM 243 CA SER A 19 1.535 1.089 4.096 1.00 0.00 C ATOM 244 C SER A 19 0.308 1.623 3.370 1.00 0.00 C ATOM 245 O SER A 19 0.392 2.608 2.625 1.00 0.00 O ATOM 246 CB SER A 19 1.852 1.983 5.296 1.00 0.00 C ATOM 247 OG SER A 19 3.069 1.607 5.916 1.00 0.00 O ATOM 0 H SER A 19 2.695 1.765 2.490 1.00 0.00 H new ATOM 0 HA SER A 19 1.325 0.079 4.447 1.00 0.00 H new ATOM 0 HB2 SER A 19 1.914 3.022 4.971 1.00 0.00 H new ATOM 0 HB3 SER A 19 1.040 1.923 6.020 1.00 0.00 H new ATOM 0 HG SER A 19 3.244 2.198 6.678 1.00 0.00 H new ATOM 253 N CYS A 20 -0.825 0.970 3.588 1.00 0.00 N ATOM 254 CA CYS A 20 -2.085 1.364 2.968 1.00 0.00 C ATOM 255 C CYS A 20 -2.451 2.805 3.322 1.00 0.00 C ATOM 256 O CYS A 20 -2.352 3.222 4.482 1.00 0.00 O ATOM 257 CB CYS A 20 -3.204 0.420 3.418 1.00 0.00 C ATOM 258 SG CYS A 20 -4.861 0.905 2.834 1.00 0.00 S ATOM 0 H CYS A 20 -0.898 0.155 4.197 1.00 0.00 H new ATOM 0 HA CYS A 20 -1.964 1.300 1.887 1.00 0.00 H new ATOM 0 HB2 CYS A 20 -2.983 -0.586 3.060 1.00 0.00 H new ATOM 0 HB3 CYS A 20 -3.212 0.376 4.507 1.00 0.00 H new ATOM 263 N LYS A 21 -2.868 3.571 2.322 1.00 0.00 N ATOM 264 CA LYS A 21 -3.250 4.958 2.526 1.00 0.00 C ATOM 265 C LYS A 21 -4.289 5.365 1.491 1.00 0.00 C ATOM 266 O LYS A 21 -4.023 5.321 0.297 1.00 0.00 O ATOM 267 CB LYS A 21 -2.022 5.867 2.427 1.00 0.00 C ATOM 268 CG LYS A 21 -2.204 7.220 3.098 1.00 0.00 C ATOM 269 CD LYS A 21 -2.411 7.089 4.605 1.00 0.00 C ATOM 270 CE LYS A 21 -1.125 6.715 5.341 1.00 0.00 C ATOM 271 NZ LYS A 21 -0.695 5.311 5.077 1.00 0.00 N ATOM 0 H LYS A 21 -2.950 3.251 1.357 1.00 0.00 H new ATOM 0 HA LYS A 21 -3.680 5.063 3.522 1.00 0.00 H new ATOM 0 HB2 LYS A 21 -1.169 5.360 2.878 1.00 0.00 H new ATOM 0 HB3 LYS A 21 -1.781 6.023 1.376 1.00 0.00 H new ATOM 0 HG2 LYS A 21 -1.329 7.841 2.905 1.00 0.00 H new ATOM 0 HG3 LYS A 21 -3.060 7.731 2.658 1.00 0.00 H new ATOM 0 HD2 LYS A 21 -2.791 8.031 5.000 1.00 0.00 H new ATOM 0 HD3 LYS A 21 -3.171 6.332 4.800 1.00 0.00 H new ATOM 0 HE2 LYS A 21 -0.329 7.396 5.041 1.00 0.00 H new ATOM 0 HE3 LYS A 21 -1.273 6.849 6.413 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 -0.262 4.913 5.935 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 -1.522 4.739 4.809 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 -0.001 5.300 4.302 1.00 0.00 H new ATOM 285 N ASN A 22 -5.473 5.751 1.966 1.00 0.00 N ATOM 286 CA ASN A 22 -6.587 6.168 1.101 1.00 0.00 C ATOM 287 C ASN A 22 -6.759 5.245 -0.111 1.00 0.00 C ATOM 288 O ASN A 22 -6.883 5.708 -1.250 1.00 0.00 O ATOM 289 CB ASN A 22 -6.484 7.650 0.662 1.00 0.00 C ATOM 290 CG ASN A 22 -5.151 8.044 0.041 1.00 0.00 C ATOM 291 OD1 ASN A 22 -4.159 8.241 0.742 1.00 0.00 O ATOM 292 ND2 ASN A 22 -5.120 8.163 -1.276 1.00 0.00 N ATOM 0 H ASN A 22 -5.691 5.785 2.962 1.00 0.00 H new ATOM 0 HA ASN A 22 -7.484 6.078 1.713 1.00 0.00 H new ATOM 0 HB2 ASN A 22 -7.278 7.857 -0.056 1.00 0.00 H new ATOM 0 HB3 ASN A 22 -6.665 8.284 1.530 1.00 0.00 H new ATOM 0 HD21 ASN A 22 -4.253 8.426 -1.744 1.00 0.00 H new ATOM 0 HD22 ASN A 22 -5.963 7.991 -1.824 1.00 0.00 H new ATOM 299 N LYS A 23 -6.780 3.932 0.166 1.00 0.00 N ATOM 300 CA LYS A 23 -6.963 2.890 -0.855 1.00 0.00 C ATOM 301 C LYS A 23 -5.686 2.613 -1.671 1.00 0.00 C ATOM 302 O LYS A 23 -5.614 1.622 -2.394 1.00 0.00 O ATOM 303 CB LYS A 23 -8.176 3.238 -1.757 1.00 0.00 C ATOM 304 CG LYS A 23 -8.291 2.459 -3.062 1.00 0.00 C ATOM 305 CD LYS A 23 -7.599 3.171 -4.219 1.00 0.00 C ATOM 306 CE LYS A 23 -8.214 4.535 -4.489 1.00 0.00 C ATOM 307 NZ LYS A 23 -7.503 5.259 -5.578 1.00 0.00 N ATOM 0 H LYS A 23 -6.670 3.562 1.110 1.00 0.00 H new ATOM 0 HA LYS A 23 -7.176 1.955 -0.337 1.00 0.00 H new ATOM 0 HB2 LYS A 23 -9.088 3.078 -1.181 1.00 0.00 H new ATOM 0 HB3 LYS A 23 -8.132 4.301 -1.995 1.00 0.00 H new ATOM 0 HG2 LYS A 23 -7.853 1.469 -2.932 1.00 0.00 H new ATOM 0 HG3 LYS A 23 -9.344 2.313 -3.305 1.00 0.00 H new ATOM 0 HD2 LYS A 23 -6.539 3.288 -3.993 1.00 0.00 H new ATOM 0 HD3 LYS A 23 -7.667 2.557 -5.117 1.00 0.00 H new ATOM 0 HE2 LYS A 23 -9.263 4.413 -4.759 1.00 0.00 H new ATOM 0 HE3 LYS A 23 -8.186 5.132 -3.578 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 -7.584 6.284 -5.423 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 -6.499 4.987 -5.578 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 -7.929 5.012 -6.494 1.00 0.00 H new ATOM 321 N VAL A 24 -4.672 3.455 -1.557 1.00 0.00 N ATOM 322 CA VAL A 24 -3.433 3.235 -2.300 1.00 0.00 C ATOM 323 C VAL A 24 -2.254 2.968 -1.361 1.00 0.00 C ATOM 324 O VAL A 24 -2.072 3.650 -0.357 1.00 0.00 O ATOM 325 CB VAL A 24 -3.091 4.433 -3.213 1.00 0.00 C ATOM 326 CG1 VAL A 24 -1.929 4.093 -4.137 1.00 0.00 C ATOM 327 CG2 VAL A 24 -4.305 4.867 -4.019 1.00 0.00 C ATOM 0 H VAL A 24 -4.676 4.287 -0.967 1.00 0.00 H new ATOM 0 HA VAL A 24 -3.601 2.355 -2.921 1.00 0.00 H new ATOM 0 HB VAL A 24 -2.791 5.265 -2.576 1.00 0.00 H new ATOM 0 HG11 VAL A 24 -1.705 4.951 -4.771 1.00 0.00 H new ATOM 0 HG12 VAL A 24 -1.051 3.843 -3.541 1.00 0.00 H new ATOM 0 HG13 VAL A 24 -2.198 3.241 -4.761 1.00 0.00 H new ATOM 0 HG21 VAL A 24 -4.037 5.712 -4.653 1.00 0.00 H new ATOM 0 HG22 VAL A 24 -4.644 4.039 -4.641 1.00 0.00 H new ATOM 0 HG23 VAL A 24 -5.106 5.162 -3.341 1.00 0.00 H new ATOM 337 N CYS A 25 -1.452 1.971 -1.694 1.00 0.00 N ATOM 338 CA CYS A 25 -0.287 1.624 -0.892 1.00 0.00 C ATOM 339 C CYS A 25 0.859 2.601 -1.172 1.00 0.00 C ATOM 340 O CYS A 25 1.301 2.737 -2.317 1.00 0.00 O ATOM 341 CB CYS A 25 0.138 0.190 -1.205 1.00 0.00 C ATOM 342 SG CYS A 25 -1.226 -1.008 -1.070 1.00 0.00 S ATOM 0 H CYS A 25 -1.586 1.384 -2.518 1.00 0.00 H new ATOM 0 HA CYS A 25 -0.542 1.694 0.165 1.00 0.00 H new ATOM 0 HB2 CYS A 25 0.548 0.152 -2.214 1.00 0.00 H new ATOM 0 HB3 CYS A 25 0.938 -0.102 -0.524 1.00 0.00 H new ATOM 347 N TYR A 26 1.329 3.284 -0.133 1.00 0.00 N ATOM 348 CA TYR A 26 2.413 4.255 -0.284 1.00 0.00 C ATOM 349 C TYR A 26 3.563 3.981 0.679 1.00 0.00 C ATOM 350 O TYR A 26 3.367 3.437 1.766 1.00 0.00 O ATOM 351 CB TYR A 26 1.918 5.684 -0.038 1.00 0.00 C ATOM 352 CG TYR A 26 1.014 6.246 -1.114 1.00 0.00 C ATOM 353 CD1 TYR A 26 1.543 6.779 -2.282 1.00 0.00 C ATOM 354 CD2 TYR A 26 -0.362 6.268 -0.948 1.00 0.00 C ATOM 355 CE1 TYR A 26 0.723 7.318 -3.255 1.00 0.00 C ATOM 356 CE2 TYR A 26 -1.190 6.801 -1.917 1.00 0.00 C ATOM 357 CZ TYR A 26 -0.642 7.325 -3.068 1.00 0.00 C ATOM 358 OH TYR A 26 -1.464 7.860 -4.036 1.00 0.00 O ATOM 0 H TYR A 26 0.979 3.185 0.820 1.00 0.00 H new ATOM 0 HA TYR A 26 2.768 4.153 -1.310 1.00 0.00 H new ATOM 0 HB2 TYR A 26 1.384 5.708 0.912 1.00 0.00 H new ATOM 0 HB3 TYR A 26 2.783 6.339 0.066 1.00 0.00 H new ATOM 0 HD1 TYR A 26 2.612 6.772 -2.432 1.00 0.00 H new ATOM 0 HD2 TYR A 26 -0.794 5.861 -0.046 1.00 0.00 H new ATOM 0 HE1 TYR A 26 1.150 7.731 -4.157 1.00 0.00 H new ATOM 0 HE2 TYR A 26 -2.260 6.807 -1.773 1.00 0.00 H new ATOM 0 HH TYR A 26 -2.398 7.786 -3.749 1.00 0.00 H new ATOM 368 N LEU A 27 4.749 4.404 0.269 1.00 0.00 N ATOM 369 CA LEU A 27 5.960 4.273 1.062 1.00 0.00 C ATOM 370 C LEU A 27 6.718 5.591 0.978 1.00 0.00 C ATOM 371 O LEU A 27 7.309 5.901 -0.050 1.00 0.00 O ATOM 372 CB LEU A 27 6.828 3.117 0.539 1.00 0.00 C ATOM 373 CG LEU A 27 8.032 2.718 1.412 1.00 0.00 C ATOM 374 CD1 LEU A 27 9.247 3.582 1.107 1.00 0.00 C ATOM 375 CD2 LEU A 27 7.681 2.810 2.889 1.00 0.00 C ATOM 0 H LEU A 27 4.899 4.853 -0.635 1.00 0.00 H new ATOM 0 HA LEU A 27 5.708 4.049 2.098 1.00 0.00 H new ATOM 0 HB2 LEU A 27 6.191 2.241 0.413 1.00 0.00 H new ATOM 0 HB3 LEU A 27 7.197 3.387 -0.450 1.00 0.00 H new ATOM 0 HG LEU A 27 8.282 1.684 1.175 1.00 0.00 H new ATOM 0 HD11 LEU A 27 10.080 3.275 1.740 1.00 0.00 H new ATOM 0 HD12 LEU A 27 9.524 3.463 0.060 1.00 0.00 H new ATOM 0 HD13 LEU A 27 9.008 4.627 1.303 1.00 0.00 H new ATOM 0 HD21 LEU A 27 8.546 2.524 3.487 1.00 0.00 H new ATOM 0 HD22 LEU A 27 7.395 3.833 3.132 1.00 0.00 H new ATOM 0 HD23 LEU A 27 6.850 2.139 3.108 1.00 0.00 H new ATOM 387 N ASN A 28 6.668 6.367 2.055 1.00 0.00 N ATOM 388 CA ASN A 28 7.332 7.672 2.107 1.00 0.00 C ATOM 389 C ASN A 28 6.861 8.548 0.943 1.00 0.00 C ATOM 390 O ASN A 28 7.670 9.109 0.205 1.00 0.00 O ATOM 391 CB ASN A 28 8.859 7.514 2.076 1.00 0.00 C ATOM 392 CG ASN A 28 9.585 8.690 2.710 1.00 0.00 C ATOM 393 OD1 ASN A 28 9.339 9.848 2.385 1.00 0.00 O ATOM 394 ND2 ASN A 28 10.499 8.394 3.623 1.00 0.00 N ATOM 0 H ASN A 28 6.172 6.116 2.910 1.00 0.00 H new ATOM 0 HA ASN A 28 7.063 8.157 3.046 1.00 0.00 H new ATOM 0 HB2 ASN A 28 9.136 6.598 2.598 1.00 0.00 H new ATOM 0 HB3 ASN A 28 9.188 7.404 1.043 1.00 0.00 H new ATOM 0 HD21 ASN A 28 11.024 9.140 4.080 1.00 0.00 H new ATOM 0 HD22 ASN A 28 10.678 7.420 3.869 1.00 0.00 H new ATOM 401 N SER A 29 5.536 8.634 0.785 1.00 0.00 N ATOM 402 CA SER A 29 4.899 9.420 -0.280 1.00 0.00 C ATOM 403 C SER A 29 5.066 8.777 -1.665 1.00 0.00 C ATOM 404 O SER A 29 4.465 9.228 -2.639 1.00 0.00 O ATOM 405 CB SER A 29 5.439 10.855 -0.289 1.00 0.00 C ATOM 406 OG SER A 29 5.344 11.440 1.001 1.00 0.00 O ATOM 0 H SER A 29 4.871 8.158 1.395 1.00 0.00 H new ATOM 0 HA SER A 29 3.831 9.441 -0.062 1.00 0.00 H new ATOM 0 HB2 SER A 29 6.479 10.855 -0.617 1.00 0.00 H new ATOM 0 HB3 SER A 29 4.879 11.454 -1.007 1.00 0.00 H new ATOM 0 HG SER A 29 5.696 12.354 0.972 1.00 0.00 H new ATOM 412 N ILE A 30 5.872 7.727 -1.752 1.00 0.00 N ATOM 413 CA ILE A 30 6.099 7.042 -3.018 1.00 0.00 C ATOM 414 C ILE A 30 5.060 5.945 -3.228 1.00 0.00 C ATOM 415 O ILE A 30 4.788 5.159 -2.326 1.00 0.00 O ATOM 416 CB ILE A 30 7.512 6.415 -3.073 1.00 0.00 C ATOM 417 CG1 ILE A 30 8.582 7.482 -2.810 1.00 0.00 C ATOM 418 CG2 ILE A 30 7.753 5.739 -4.418 1.00 0.00 C ATOM 419 CD1 ILE A 30 8.567 8.624 -3.806 1.00 0.00 C ATOM 0 H ILE A 30 6.380 7.331 -0.961 1.00 0.00 H new ATOM 0 HA ILE A 30 6.012 7.787 -3.809 1.00 0.00 H new ATOM 0 HB ILE A 30 7.579 5.656 -2.294 1.00 0.00 H new ATOM 0 HG12 ILE A 30 8.440 7.885 -1.807 1.00 0.00 H new ATOM 0 HG13 ILE A 30 9.564 7.010 -2.828 1.00 0.00 H new ATOM 0 HG21 ILE A 30 8.753 5.305 -4.433 1.00 0.00 H new ATOM 0 HG22 ILE A 30 7.014 4.952 -4.567 1.00 0.00 H new ATOM 0 HG23 ILE A 30 7.665 6.476 -5.216 1.00 0.00 H new ATOM 0 HD11 ILE A 30 9.352 9.337 -3.554 1.00 0.00 H new ATOM 0 HD12 ILE A 30 8.740 8.234 -4.809 1.00 0.00 H new ATOM 0 HD13 ILE A 30 7.599 9.123 -3.773 1.00 0.00 H new ATOM 431 N SER A 31 4.485 5.895 -4.420 1.00 0.00 N ATOM 432 CA SER A 31 3.489 4.889 -4.744 1.00 0.00 C ATOM 433 C SER A 31 4.149 3.527 -4.898 1.00 0.00 C ATOM 434 O SER A 31 5.113 3.374 -5.649 1.00 0.00 O ATOM 435 CB SER A 31 2.746 5.266 -6.028 1.00 0.00 C ATOM 436 OG SER A 31 1.695 4.352 -6.301 1.00 0.00 O ATOM 0 H SER A 31 4.693 6.542 -5.180 1.00 0.00 H new ATOM 0 HA SER A 31 2.768 4.839 -3.928 1.00 0.00 H new ATOM 0 HB2 SER A 31 2.340 6.273 -5.934 1.00 0.00 H new ATOM 0 HB3 SER A 31 3.445 5.281 -6.864 1.00 0.00 H new ATOM 0 HG SER A 31 1.236 4.618 -7.125 1.00 0.00 H new