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 19 SER OG : rot 160:sc= 0.556 USER MOD Set 1.2: A 21 LYS NZ :NH3+ 167:sc= 1.73 (180deg=1.18) USER MOD Set 2.1: A 1 CYS N :NH3+ 121:sc= 0.112 (180deg=-0.106) USER MOD Set 2.2: A 31 SER OG : rot 180:sc= 0 USER MOD Single : A 4 SER OG : rot 37:sc= 0.157 USER MOD Single : A 7 MET CE :methyl 162:sc= -0.116 (180deg=-0.556) USER MOD Single : A 9 SER OG : rot -54:sc= 0.379 USER MOD Single : A 13 THR OG1 : rot 93:sc= 1.47 USER MOD Single : A 22 ASN : amide:sc= -0.912 K(o=-0.91,f=-2.1) USER MOD Single : A 23 LYS NZ :NH3+ -159:sc= -2.43! (180deg=-3.56!) USER MOD Single : A 26 TYR OH : rot 180:sc= 0 USER MOD Single : A 28 ASN : amide:sc= 0 X(o=0,f=0.11) USER MOD Single : A 29 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 1 3.558 2.460 -4.218 1.00 0.00 N ATOM 2 CA CYS A 1 4.071 1.099 -4.275 1.00 0.00 C ATOM 3 C CYS A 1 3.359 0.308 -5.360 1.00 0.00 C ATOM 4 O CYS A 1 3.608 -0.882 -5.536 1.00 0.00 O ATOM 5 CB CYS A 1 3.895 0.407 -2.925 1.00 0.00 C ATOM 6 SG CYS A 1 4.858 1.159 -1.575 1.00 0.00 S ATOM 0 H3 CYS A 1 3.174 2.647 -3.270 1.00 0.00 H new ATOM 0 HA CYS A 1 5.134 1.143 -4.513 1.00 0.00 H new ATOM 0 HB2 CYS A 1 2.839 0.422 -2.656 1.00 0.00 H new ATOM 0 HB3 CYS A 1 4.184 -0.639 -3.024 1.00 0.00 H new ATOM 11 N GLY A 2 2.473 0.987 -6.083 1.00 0.00 N ATOM 12 CA GLY A 2 1.730 0.338 -7.150 1.00 0.00 C ATOM 13 C GLY A 2 0.824 -0.762 -6.629 1.00 0.00 C ATOM 14 O GLY A 2 0.617 -1.775 -7.292 1.00 0.00 O ATOM 0 H GLY A 2 2.256 1.975 -5.949 1.00 0.00 H new ATOM 0 HA2 GLY A 2 1.131 1.081 -7.677 1.00 0.00 H new ATOM 0 HA3 GLY A 2 2.428 -0.081 -7.874 1.00 0.00 H new ATOM 18 N GLU A 3 0.283 -0.544 -5.442 1.00 0.00 N ATOM 19 CA GLU A 3 -0.613 -1.496 -4.804 1.00 0.00 C ATOM 20 C GLU A 3 -1.848 -0.759 -4.311 1.00 0.00 C ATOM 21 O GLU A 3 -1.762 0.416 -3.931 1.00 0.00 O ATOM 22 CB GLU A 3 0.101 -2.201 -3.642 1.00 0.00 C ATOM 23 CG GLU A 3 -0.791 -3.150 -2.858 1.00 0.00 C ATOM 24 CD GLU A 3 -1.306 -4.294 -3.698 1.00 0.00 C ATOM 25 OE1 GLU A 3 -0.548 -5.261 -3.901 1.00 0.00 O ATOM 26 OE2 GLU A 3 -2.461 -4.208 -4.168 1.00 0.00 O ATOM 0 H GLU A 3 0.452 0.298 -4.892 1.00 0.00 H new ATOM 0 HA GLU A 3 -0.914 -2.257 -5.524 1.00 0.00 H new ATOM 0 HB2 GLU A 3 0.951 -2.758 -4.035 1.00 0.00 H new ATOM 0 HB3 GLU A 3 0.500 -1.448 -2.963 1.00 0.00 H new ATOM 0 HG2 GLU A 3 -0.234 -3.549 -2.011 1.00 0.00 H new ATOM 0 HG3 GLU A 3 -1.636 -2.595 -2.451 1.00 0.00 H new ATOM 33 N SER A 4 -2.993 -1.421 -4.326 1.00 0.00 N ATOM 34 CA SER A 4 -4.222 -0.791 -3.889 1.00 0.00 C ATOM 35 C SER A 4 -4.917 -1.595 -2.797 1.00 0.00 C ATOM 36 O SER A 4 -5.310 -2.742 -2.999 1.00 0.00 O ATOM 37 CB SER A 4 -5.161 -0.596 -5.080 1.00 0.00 C ATOM 38 OG SER A 4 -5.360 -1.812 -5.780 1.00 0.00 O ATOM 0 H SER A 4 -3.095 -2.388 -4.634 1.00 0.00 H new ATOM 0 HA SER A 4 -3.964 0.180 -3.466 1.00 0.00 H new ATOM 0 HB2 SER A 4 -6.120 -0.213 -4.731 1.00 0.00 H new ATOM 0 HB3 SER A 4 -4.745 0.152 -5.755 1.00 0.00 H new ATOM 0 HG SER A 4 -5.399 -2.554 -5.142 1.00 0.00 H new ATOM 44 N CYS A 5 -5.099 -0.963 -1.652 1.00 0.00 N ATOM 45 CA CYS A 5 -5.778 -1.587 -0.528 1.00 0.00 C ATOM 46 C CYS A 5 -7.251 -1.198 -0.539 1.00 0.00 C ATOM 47 O CYS A 5 -7.864 -0.977 0.503 1.00 0.00 O ATOM 48 CB CYS A 5 -5.123 -1.168 0.789 1.00 0.00 C ATOM 49 SG CYS A 5 -4.826 0.622 0.932 1.00 0.00 S ATOM 0 H CYS A 5 -4.783 -0.010 -1.474 1.00 0.00 H new ATOM 0 HA CYS A 5 -5.697 -2.670 -0.619 1.00 0.00 H new ATOM 0 HB2 CYS A 5 -5.757 -1.488 1.616 1.00 0.00 H new ATOM 0 HB3 CYS A 5 -4.173 -1.693 0.894 1.00 0.00 H new ATOM 54 N ALA A 6 -7.799 -1.104 -1.745 1.00 0.00 N ATOM 55 CA ALA A 6 -9.194 -0.728 -1.942 1.00 0.00 C ATOM 56 C ALA A 6 -10.146 -1.740 -1.319 1.00 0.00 C ATOM 57 O ALA A 6 -11.159 -1.375 -0.728 1.00 0.00 O ATOM 58 CB ALA A 6 -9.491 -0.578 -3.427 1.00 0.00 C ATOM 0 H ALA A 6 -7.291 -1.285 -2.611 1.00 0.00 H new ATOM 0 HA ALA A 6 -9.352 0.227 -1.442 1.00 0.00 H new ATOM 0 HB1 ALA A 6 -10.535 -0.297 -3.563 1.00 0.00 H new ATOM 0 HB2 ALA A 6 -8.849 0.195 -3.850 1.00 0.00 H new ATOM 0 HB3 ALA A 6 -9.301 -1.524 -3.933 1.00 0.00 H new ATOM 64 N MET A 7 -9.811 -3.006 -1.468 1.00 0.00 N ATOM 65 CA MET A 7 -10.632 -4.085 -0.929 1.00 0.00 C ATOM 66 C MET A 7 -10.206 -4.421 0.488 1.00 0.00 C ATOM 67 O MET A 7 -10.973 -4.291 1.438 1.00 0.00 O ATOM 68 CB MET A 7 -10.504 -5.332 -1.806 1.00 0.00 C ATOM 69 CG MET A 7 -11.486 -6.439 -1.447 1.00 0.00 C ATOM 70 SD MET A 7 -13.209 -5.943 -1.649 1.00 0.00 S ATOM 71 CE MET A 7 -13.264 -5.580 -3.404 1.00 0.00 C ATOM 0 H MET A 7 -8.974 -3.319 -1.959 1.00 0.00 H new ATOM 0 HA MET A 7 -11.670 -3.752 -0.919 1.00 0.00 H new ATOM 0 HB2 MET A 7 -10.655 -5.049 -2.848 1.00 0.00 H new ATOM 0 HB3 MET A 7 -9.488 -5.719 -1.725 1.00 0.00 H new ATOM 0 HG2 MET A 7 -11.288 -7.310 -2.072 1.00 0.00 H new ATOM 0 HG3 MET A 7 -11.320 -6.744 -0.414 1.00 0.00 H new ATOM 0 HE1 MET A 7 -14.300 -5.573 -3.742 1.00 0.00 H new ATOM 0 HE2 MET A 7 -12.816 -4.603 -3.588 1.00 0.00 H new ATOM 0 HE3 MET A 7 -12.709 -6.342 -3.951 1.00 0.00 H new ATOM 81 N ILE A 8 -8.967 -4.850 0.613 1.00 0.00 N ATOM 82 CA ILE A 8 -8.408 -5.206 1.906 1.00 0.00 C ATOM 83 C ILE A 8 -7.327 -4.215 2.306 1.00 0.00 C ATOM 84 O ILE A 8 -6.506 -3.818 1.484 1.00 0.00 O ATOM 85 CB ILE A 8 -7.825 -6.637 1.912 1.00 0.00 C ATOM 86 CG1 ILE A 8 -6.811 -6.818 0.776 1.00 0.00 C ATOM 87 CG2 ILE A 8 -8.947 -7.663 1.803 1.00 0.00 C ATOM 88 CD1 ILE A 8 -6.109 -8.159 0.791 1.00 0.00 C ATOM 0 H ILE A 8 -8.322 -4.962 -0.169 1.00 0.00 H new ATOM 0 HA ILE A 8 -9.224 -5.172 2.628 1.00 0.00 H new ATOM 0 HB ILE A 8 -7.302 -6.793 2.856 1.00 0.00 H new ATOM 0 HG12 ILE A 8 -7.323 -6.697 -0.178 1.00 0.00 H new ATOM 0 HG13 ILE A 8 -6.064 -6.027 0.839 1.00 0.00 H new ATOM 0 HG21 ILE A 8 -8.523 -8.667 1.808 1.00 0.00 H new ATOM 0 HG22 ILE A 8 -9.626 -7.551 2.648 1.00 0.00 H new ATOM 0 HG23 ILE A 8 -9.495 -7.505 0.874 1.00 0.00 H new ATOM 0 HD11 ILE A 8 -5.408 -8.212 -0.042 1.00 0.00 H new ATOM 0 HD12 ILE A 8 -5.567 -8.275 1.729 1.00 0.00 H new ATOM 0 HD13 ILE A 8 -6.846 -8.957 0.696 1.00 0.00 H new ATOM 100 N SER A 9 -7.335 -3.815 3.569 1.00 0.00 N ATOM 101 CA SER A 9 -6.360 -2.866 4.090 1.00 0.00 C ATOM 102 C SER A 9 -5.030 -3.561 4.381 1.00 0.00 C ATOM 103 O SER A 9 -4.490 -3.469 5.482 1.00 0.00 O ATOM 104 CB SER A 9 -6.908 -2.190 5.349 1.00 0.00 C ATOM 105 OG SER A 9 -6.014 -1.212 5.849 1.00 0.00 O ATOM 0 H SER A 9 -8.014 -4.137 4.259 1.00 0.00 H new ATOM 0 HA SER A 9 -6.179 -2.101 3.335 1.00 0.00 H new ATOM 0 HB2 SER A 9 -7.868 -1.725 5.124 1.00 0.00 H new ATOM 0 HB3 SER A 9 -7.091 -2.943 6.116 1.00 0.00 H new ATOM 0 HG SER A 9 -5.132 -1.616 5.988 1.00 0.00 H new ATOM 111 N PHE A 10 -4.517 -4.244 3.376 1.00 0.00 N ATOM 112 CA PHE A 10 -3.252 -4.951 3.480 1.00 0.00 C ATOM 113 C PHE A 10 -2.555 -4.932 2.130 1.00 0.00 C ATOM 114 O PHE A 10 -3.095 -5.414 1.135 1.00 0.00 O ATOM 115 CB PHE A 10 -3.470 -6.395 3.942 1.00 0.00 C ATOM 116 CG PHE A 10 -2.203 -7.202 4.020 1.00 0.00 C ATOM 117 CD1 PHE A 10 -1.118 -6.751 4.758 1.00 0.00 C ATOM 118 CD2 PHE A 10 -2.096 -8.412 3.351 1.00 0.00 C ATOM 119 CE1 PHE A 10 0.047 -7.492 4.827 1.00 0.00 C ATOM 120 CE2 PHE A 10 -0.933 -9.156 3.418 1.00 0.00 C ATOM 121 CZ PHE A 10 0.140 -8.695 4.155 1.00 0.00 C ATOM 0 H PHE A 10 -4.965 -4.325 2.463 1.00 0.00 H new ATOM 0 HA PHE A 10 -2.628 -4.452 4.221 1.00 0.00 H new ATOM 0 HB2 PHE A 10 -3.945 -6.386 4.923 1.00 0.00 H new ATOM 0 HB3 PHE A 10 -4.162 -6.886 3.257 1.00 0.00 H new ATOM 0 HD1 PHE A 10 -1.184 -5.810 5.285 1.00 0.00 H new ATOM 0 HD2 PHE A 10 -2.931 -8.777 2.771 1.00 0.00 H new ATOM 0 HE1 PHE A 10 0.884 -7.130 5.406 1.00 0.00 H new ATOM 0 HE2 PHE A 10 -0.863 -10.098 2.894 1.00 0.00 H new ATOM 0 HZ PHE A 10 1.050 -9.274 4.206 1.00 0.00 H new ATOM 131 N CYS A 11 -1.374 -4.352 2.104 1.00 0.00 N ATOM 132 CA CYS A 11 -0.604 -4.240 0.880 1.00 0.00 C ATOM 133 C CYS A 11 0.310 -5.438 0.691 1.00 0.00 C ATOM 134 O CYS A 11 0.897 -5.936 1.652 1.00 0.00 O ATOM 135 CB CYS A 11 0.233 -2.963 0.921 1.00 0.00 C ATOM 136 SG CYS A 11 -0.738 -1.457 1.240 1.00 0.00 S ATOM 0 H CYS A 11 -0.922 -3.947 2.924 1.00 0.00 H new ATOM 0 HA CYS A 11 -1.299 -4.206 0.041 1.00 0.00 H new ATOM 0 HB2 CYS A 11 0.994 -3.064 1.695 1.00 0.00 H new ATOM 0 HB3 CYS A 11 0.756 -2.852 -0.029 1.00 0.00 H new ATOM 141 N PHE A 12 0.456 -5.888 -0.549 1.00 0.00 N ATOM 142 CA PHE A 12 1.332 -7.011 -0.844 1.00 0.00 C ATOM 143 C PHE A 12 2.760 -6.660 -0.436 1.00 0.00 C ATOM 144 O PHE A 12 3.488 -7.481 0.119 1.00 0.00 O ATOM 145 CB PHE A 12 1.272 -7.361 -2.334 1.00 0.00 C ATOM 146 CG PHE A 12 2.131 -8.531 -2.722 1.00 0.00 C ATOM 147 CD1 PHE A 12 2.021 -9.742 -2.058 1.00 0.00 C ATOM 148 CD2 PHE A 12 3.048 -8.417 -3.754 1.00 0.00 C ATOM 149 CE1 PHE A 12 2.811 -10.819 -2.416 1.00 0.00 C ATOM 150 CE2 PHE A 12 3.841 -9.490 -4.118 1.00 0.00 C ATOM 151 CZ PHE A 12 3.722 -10.692 -3.447 1.00 0.00 C ATOM 0 H PHE A 12 -0.019 -5.494 -1.361 1.00 0.00 H new ATOM 0 HA PHE A 12 1.001 -7.882 -0.278 1.00 0.00 H new ATOM 0 HB2 PHE A 12 0.238 -7.577 -2.605 1.00 0.00 H new ATOM 0 HB3 PHE A 12 1.578 -6.490 -2.914 1.00 0.00 H new ATOM 0 HD1 PHE A 12 1.310 -9.846 -1.252 1.00 0.00 H new ATOM 0 HD2 PHE A 12 3.145 -7.479 -4.281 1.00 0.00 H new ATOM 0 HE1 PHE A 12 2.716 -11.758 -1.891 1.00 0.00 H new ATOM 0 HE2 PHE A 12 4.552 -9.389 -4.925 1.00 0.00 H new ATOM 0 HZ PHE A 12 4.341 -11.531 -3.728 1.00 0.00 H new ATOM 161 N THR A 13 3.151 -5.421 -0.710 1.00 0.00 N ATOM 162 CA THR A 13 4.482 -4.946 -0.375 1.00 0.00 C ATOM 163 C THR A 13 4.510 -4.241 0.986 1.00 0.00 C ATOM 164 O THR A 13 5.468 -3.533 1.302 1.00 0.00 O ATOM 165 CB THR A 13 5.000 -3.980 -1.455 1.00 0.00 C ATOM 166 OG1 THR A 13 4.061 -2.914 -1.641 1.00 0.00 O ATOM 167 CG2 THR A 13 5.218 -4.705 -2.776 1.00 0.00 C ATOM 0 H THR A 13 2.559 -4.726 -1.166 1.00 0.00 H new ATOM 0 HA THR A 13 5.129 -5.822 -0.324 1.00 0.00 H new ATOM 0 HB THR A 13 5.956 -3.575 -1.122 1.00 0.00 H new ATOM 0 HG1 THR A 13 4.305 -2.159 -1.065 1.00 0.00 H new ATOM 0 HG21 THR A 13 5.584 -4.000 -3.522 1.00 0.00 H new ATOM 0 HG22 THR A 13 5.951 -5.500 -2.638 1.00 0.00 H new ATOM 0 HG23 THR A 13 4.275 -5.135 -3.115 1.00 0.00 H new ATOM 175 N GLU A 14 3.462 -4.431 1.790 1.00 0.00 N ATOM 176 CA GLU A 14 3.386 -3.805 3.112 1.00 0.00 C ATOM 177 C GLU A 14 4.545 -4.264 3.988 1.00 0.00 C ATOM 178 O GLU A 14 5.169 -3.467 4.683 1.00 0.00 O ATOM 179 CB GLU A 14 2.060 -4.146 3.784 1.00 0.00 C ATOM 180 CG GLU A 14 1.701 -3.223 4.931 1.00 0.00 C ATOM 181 CD GLU A 14 0.210 -3.177 5.180 1.00 0.00 C ATOM 182 OE1 GLU A 14 -0.539 -2.872 4.224 1.00 0.00 O ATOM 183 OE2 GLU A 14 -0.213 -3.435 6.322 1.00 0.00 O ATOM 0 H GLU A 14 2.657 -5.011 1.551 1.00 0.00 H new ATOM 0 HA GLU A 14 3.450 -2.724 2.984 1.00 0.00 H new ATOM 0 HB2 GLU A 14 1.266 -4.110 3.039 1.00 0.00 H new ATOM 0 HB3 GLU A 14 2.104 -5.170 4.154 1.00 0.00 H new ATOM 0 HG2 GLU A 14 2.209 -3.556 5.836 1.00 0.00 H new ATOM 0 HG3 GLU A 14 2.063 -2.218 4.714 1.00 0.00 H new ATOM 190 N VAL A 15 4.826 -5.560 3.931 1.00 0.00 N ATOM 191 CA VAL A 15 5.909 -6.161 4.704 1.00 0.00 C ATOM 192 C VAL A 15 7.256 -5.521 4.354 1.00 0.00 C ATOM 193 O VAL A 15 8.160 -5.458 5.185 1.00 0.00 O ATOM 194 CB VAL A 15 5.988 -7.683 4.455 1.00 0.00 C ATOM 195 CG1 VAL A 15 7.008 -8.340 5.374 1.00 0.00 C ATOM 196 CG2 VAL A 15 4.619 -8.326 4.631 1.00 0.00 C ATOM 0 H VAL A 15 4.313 -6.223 3.350 1.00 0.00 H new ATOM 0 HA VAL A 15 5.693 -5.982 5.757 1.00 0.00 H new ATOM 0 HB VAL A 15 6.315 -7.837 3.427 1.00 0.00 H new ATOM 0 HG11 VAL A 15 7.041 -9.411 5.175 1.00 0.00 H new ATOM 0 HG12 VAL A 15 7.992 -7.907 5.194 1.00 0.00 H new ATOM 0 HG13 VAL A 15 6.723 -8.173 6.413 1.00 0.00 H new ATOM 0 HG21 VAL A 15 4.695 -9.398 4.451 1.00 0.00 H new ATOM 0 HG22 VAL A 15 4.263 -8.152 5.647 1.00 0.00 H new ATOM 0 HG23 VAL A 15 3.917 -7.888 3.921 1.00 0.00 H new ATOM 206 N ILE A 16 7.376 -5.046 3.120 1.00 0.00 N ATOM 207 CA ILE A 16 8.603 -4.411 2.657 1.00 0.00 C ATOM 208 C ILE A 16 8.773 -3.032 3.284 1.00 0.00 C ATOM 209 O ILE A 16 9.891 -2.573 3.520 1.00 0.00 O ATOM 210 CB ILE A 16 8.631 -4.295 1.114 1.00 0.00 C ATOM 211 CG1 ILE A 16 8.453 -5.679 0.480 1.00 0.00 C ATOM 212 CG2 ILE A 16 9.930 -3.654 0.641 1.00 0.00 C ATOM 213 CD1 ILE A 16 8.431 -5.659 -1.035 1.00 0.00 C ATOM 0 H ILE A 16 6.635 -5.089 2.420 1.00 0.00 H new ATOM 0 HA ILE A 16 9.433 -5.045 2.969 1.00 0.00 H new ATOM 0 HB ILE A 16 7.806 -3.655 0.801 1.00 0.00 H new ATOM 0 HG12 ILE A 16 9.262 -6.328 0.814 1.00 0.00 H new ATOM 0 HG13 ILE A 16 7.523 -6.117 0.842 1.00 0.00 H new ATOM 0 HG21 ILE A 16 9.926 -3.583 -0.447 1.00 0.00 H new ATOM 0 HG22 ILE A 16 10.020 -2.656 1.069 1.00 0.00 H new ATOM 0 HG23 ILE A 16 10.775 -4.264 0.962 1.00 0.00 H new ATOM 0 HD11 ILE A 16 8.302 -6.674 -1.410 1.00 0.00 H new ATOM 0 HD12 ILE A 16 7.604 -5.037 -1.379 1.00 0.00 H new ATOM 0 HD13 ILE A 16 9.371 -5.251 -1.407 1.00 0.00 H new ATOM 225 N GLY A 17 7.658 -2.384 3.556 1.00 0.00 N ATOM 226 CA GLY A 17 7.700 -1.068 4.160 1.00 0.00 C ATOM 227 C GLY A 17 6.500 -0.218 3.797 1.00 0.00 C ATOM 228 O GLY A 17 6.204 0.766 4.475 1.00 0.00 O ATOM 0 H GLY A 17 6.721 -2.742 3.371 1.00 0.00 H new ATOM 0 HA2 GLY A 17 7.752 -1.172 5.244 1.00 0.00 H new ATOM 0 HA3 GLY A 17 8.610 -0.557 3.845 1.00 0.00 H new ATOM 232 N CYS A 18 5.818 -0.583 2.715 1.00 0.00 N ATOM 233 CA CYS A 18 4.652 0.171 2.259 1.00 0.00 C ATOM 234 C CYS A 18 3.532 0.134 3.286 1.00 0.00 C ATOM 235 O CYS A 18 3.471 -0.758 4.127 1.00 0.00 O ATOM 236 CB CYS A 18 4.133 -0.373 0.932 1.00 0.00 C ATOM 237 SG CYS A 18 5.374 -0.414 -0.399 1.00 0.00 S ATOM 0 H CYS A 18 6.050 -1.392 2.139 1.00 0.00 H new ATOM 0 HA CYS A 18 4.974 1.204 2.124 1.00 0.00 H new ATOM 0 HB2 CYS A 18 3.754 -1.383 1.090 1.00 0.00 H new ATOM 0 HB3 CYS A 18 3.290 0.237 0.608 1.00 0.00 H new ATOM 242 N SER A 19 2.648 1.108 3.205 1.00 0.00 N ATOM 243 CA SER A 19 1.528 1.200 4.119 1.00 0.00 C ATOM 244 C SER A 19 0.288 1.689 3.383 1.00 0.00 C ATOM 245 O SER A 19 0.357 2.645 2.602 1.00 0.00 O ATOM 246 CB SER A 19 1.872 2.152 5.273 1.00 0.00 C ATOM 247 OG SER A 19 0.783 2.299 6.175 1.00 0.00 O ATOM 0 H SER A 19 2.685 1.853 2.509 1.00 0.00 H new ATOM 0 HA SER A 19 1.322 0.211 4.528 1.00 0.00 H new ATOM 0 HB2 SER A 19 2.741 1.773 5.811 1.00 0.00 H new ATOM 0 HB3 SER A 19 2.146 3.127 4.871 1.00 0.00 H new ATOM 0 HG SER A 19 1.114 2.631 7.036 1.00 0.00 H new ATOM 253 N CYS A 20 -0.837 1.032 3.638 1.00 0.00 N ATOM 254 CA CYS A 20 -2.101 1.395 3.014 1.00 0.00 C ATOM 255 C CYS A 20 -2.469 2.831 3.370 1.00 0.00 C ATOM 256 O CYS A 20 -2.395 3.225 4.539 1.00 0.00 O ATOM 257 CB CYS A 20 -3.210 0.448 3.478 1.00 0.00 C ATOM 258 SG CYS A 20 -4.878 0.939 2.932 1.00 0.00 S ATOM 0 H CYS A 20 -0.898 0.240 4.277 1.00 0.00 H new ATOM 0 HA CYS A 20 -1.992 1.312 1.933 1.00 0.00 H new ATOM 0 HB2 CYS A 20 -2.997 -0.554 3.106 1.00 0.00 H new ATOM 0 HB3 CYS A 20 -3.196 0.394 4.567 1.00 0.00 H new ATOM 263 N LYS A 21 -2.852 3.618 2.373 1.00 0.00 N ATOM 264 CA LYS A 21 -3.209 5.001 2.612 1.00 0.00 C ATOM 265 C LYS A 21 -4.258 5.442 1.601 1.00 0.00 C ATOM 266 O LYS A 21 -4.015 5.416 0.400 1.00 0.00 O ATOM 267 CB LYS A 21 -1.965 5.884 2.499 1.00 0.00 C ATOM 268 CG LYS A 21 -1.986 7.088 3.428 1.00 0.00 C ATOM 269 CD LYS A 21 -1.877 6.642 4.878 1.00 0.00 C ATOM 270 CE LYS A 21 -0.589 5.865 5.123 1.00 0.00 C ATOM 271 NZ LYS A 21 -0.782 4.753 6.095 1.00 0.00 N ATOM 0 H LYS A 21 -2.922 3.321 1.400 1.00 0.00 H new ATOM 0 HA LYS A 21 -3.621 5.099 3.616 1.00 0.00 H new ATOM 0 HB2 LYS A 21 -1.082 5.283 2.717 1.00 0.00 H new ATOM 0 HB3 LYS A 21 -1.868 6.231 1.470 1.00 0.00 H new ATOM 0 HG2 LYS A 21 -1.161 7.758 3.184 1.00 0.00 H new ATOM 0 HG3 LYS A 21 -2.908 7.651 3.283 1.00 0.00 H new ATOM 0 HD2 LYS A 21 -1.909 7.513 5.532 1.00 0.00 H new ATOM 0 HD3 LYS A 21 -2.734 6.020 5.135 1.00 0.00 H new ATOM 0 HE2 LYS A 21 -0.224 5.461 4.178 1.00 0.00 H new ATOM 0 HE3 LYS A 21 0.178 6.544 5.497 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 0.044 4.121 6.068 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 -0.888 5.144 7.053 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 -1.636 4.216 5.843 1.00 0.00 H new ATOM 285 N ASN A 22 -5.428 5.836 2.100 1.00 0.00 N ATOM 286 CA ASN A 22 -6.546 6.280 1.257 1.00 0.00 C ATOM 287 C ASN A 22 -6.747 5.373 0.036 1.00 0.00 C ATOM 288 O ASN A 22 -6.889 5.856 -1.097 1.00 0.00 O ATOM 289 CB ASN A 22 -6.421 7.766 0.834 1.00 0.00 C ATOM 290 CG ASN A 22 -5.061 8.166 0.278 1.00 0.00 C ATOM 291 OD1 ASN A 22 -4.099 8.343 1.024 1.00 0.00 O ATOM 292 ND2 ASN A 22 -4.973 8.316 -1.036 1.00 0.00 N ATOM 0 H ASN A 22 -5.632 5.858 3.099 1.00 0.00 H new ATOM 0 HA ASN A 22 -7.438 6.198 1.878 1.00 0.00 H new ATOM 0 HB2 ASN A 22 -7.181 7.979 0.082 1.00 0.00 H new ATOM 0 HB3 ASN A 22 -6.642 8.393 1.697 1.00 0.00 H new ATOM 0 HD21 ASN A 22 -4.086 8.587 -1.460 1.00 0.00 H new ATOM 0 HD22 ASN A 22 -5.792 8.161 -1.623 1.00 0.00 H new ATOM 299 N LYS A 23 -6.774 4.053 0.295 1.00 0.00 N ATOM 300 CA LYS A 23 -6.983 3.023 -0.737 1.00 0.00 C ATOM 301 C LYS A 23 -5.714 2.712 -1.552 1.00 0.00 C ATOM 302 O LYS A 23 -5.640 1.679 -2.217 1.00 0.00 O ATOM 303 CB LYS A 23 -8.149 3.431 -1.660 1.00 0.00 C ATOM 304 CG LYS A 23 -8.222 2.682 -2.982 1.00 0.00 C ATOM 305 CD LYS A 23 -9.087 3.414 -4.002 1.00 0.00 C ATOM 306 CE LYS A 23 -8.367 4.617 -4.609 1.00 0.00 C ATOM 307 NZ LYS A 23 -8.178 5.730 -3.634 1.00 0.00 N ATOM 0 H LYS A 23 -6.651 3.670 1.232 1.00 0.00 H new ATOM 0 HA LYS A 23 -7.238 2.099 -0.219 1.00 0.00 H new ATOM 0 HB2 LYS A 23 -9.086 3.280 -1.123 1.00 0.00 H new ATOM 0 HB3 LYS A 23 -8.069 4.498 -1.869 1.00 0.00 H new ATOM 0 HG2 LYS A 23 -7.217 2.555 -3.383 1.00 0.00 H new ATOM 0 HG3 LYS A 23 -8.626 1.684 -2.812 1.00 0.00 H new ATOM 0 HD2 LYS A 23 -9.372 2.724 -4.796 1.00 0.00 H new ATOM 0 HD3 LYS A 23 -10.008 3.747 -3.523 1.00 0.00 H new ATOM 0 HE2 LYS A 23 -7.394 4.301 -4.985 1.00 0.00 H new ATOM 0 HE3 LYS A 23 -8.936 4.982 -5.464 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 -8.024 6.620 -4.149 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 -9.026 5.817 -3.038 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 -7.352 5.530 -3.034 1.00 0.00 H new ATOM 321 N VAL A 24 -4.716 3.577 -1.507 1.00 0.00 N ATOM 322 CA VAL A 24 -3.489 3.336 -2.260 1.00 0.00 C ATOM 323 C VAL A 24 -2.304 3.097 -1.329 1.00 0.00 C ATOM 324 O VAL A 24 -2.120 3.799 -0.342 1.00 0.00 O ATOM 325 CB VAL A 24 -3.166 4.508 -3.214 1.00 0.00 C ATOM 326 CG1 VAL A 24 -1.991 4.160 -4.118 1.00 0.00 C ATOM 327 CG2 VAL A 24 -4.386 4.882 -4.044 1.00 0.00 C ATOM 0 H VAL A 24 -4.725 4.442 -0.966 1.00 0.00 H new ATOM 0 HA VAL A 24 -3.659 2.439 -2.855 1.00 0.00 H new ATOM 0 HB VAL A 24 -2.888 5.370 -2.607 1.00 0.00 H new ATOM 0 HG11 VAL A 24 -1.781 4.999 -4.781 1.00 0.00 H new ATOM 0 HG12 VAL A 24 -1.112 3.951 -3.508 1.00 0.00 H new ATOM 0 HG13 VAL A 24 -2.238 3.280 -4.713 1.00 0.00 H new ATOM 0 HG21 VAL A 24 -4.135 5.709 -4.708 1.00 0.00 H new ATOM 0 HG22 VAL A 24 -4.700 4.023 -4.637 1.00 0.00 H new ATOM 0 HG23 VAL A 24 -5.198 5.182 -3.382 1.00 0.00 H new ATOM 337 N CYS A 25 -1.504 2.098 -1.640 1.00 0.00 N ATOM 338 CA CYS A 25 -0.342 1.782 -0.823 1.00 0.00 C ATOM 339 C CYS A 25 0.821 2.717 -1.141 1.00 0.00 C ATOM 340 O CYS A 25 1.277 2.795 -2.288 1.00 0.00 O ATOM 341 CB CYS A 25 0.057 0.333 -1.045 1.00 0.00 C ATOM 342 SG CYS A 25 -1.264 -0.834 -0.610 1.00 0.00 S ATOM 0 H CYS A 25 -1.633 1.490 -2.449 1.00 0.00 H new ATOM 0 HA CYS A 25 -0.601 1.924 0.226 1.00 0.00 H new ATOM 0 HB2 CYS A 25 0.330 0.192 -2.091 1.00 0.00 H new ATOM 0 HB3 CYS A 25 0.943 0.110 -0.451 1.00 0.00 H new ATOM 347 N TYR A 26 1.296 3.423 -0.123 1.00 0.00 N ATOM 348 CA TYR A 26 2.399 4.356 -0.291 1.00 0.00 C ATOM 349 C TYR A 26 3.558 4.038 0.646 1.00 0.00 C ATOM 350 O TYR A 26 3.366 3.520 1.748 1.00 0.00 O ATOM 351 CB TYR A 26 1.950 5.799 -0.031 1.00 0.00 C ATOM 352 CG TYR A 26 0.980 6.357 -1.051 1.00 0.00 C ATOM 353 CD1 TYR A 26 1.436 6.902 -2.244 1.00 0.00 C ATOM 354 CD2 TYR A 26 -0.386 6.363 -0.807 1.00 0.00 C ATOM 355 CE1 TYR A 26 0.557 7.433 -3.167 1.00 0.00 C ATOM 356 CE2 TYR A 26 -1.272 6.889 -1.726 1.00 0.00 C ATOM 357 CZ TYR A 26 -0.797 7.423 -2.905 1.00 0.00 C ATOM 358 OH TYR A 26 -1.676 7.952 -3.822 1.00 0.00 O ATOM 0 H TYR A 26 0.933 3.366 0.829 1.00 0.00 H new ATOM 0 HA TYR A 26 2.732 4.252 -1.323 1.00 0.00 H new ATOM 0 HB2 TYR A 26 1.487 5.848 0.955 1.00 0.00 H new ATOM 0 HB3 TYR A 26 2.832 6.439 -0.001 1.00 0.00 H new ATOM 0 HD1 TYR A 26 2.495 6.911 -2.453 1.00 0.00 H new ATOM 0 HD2 TYR A 26 -0.762 5.949 0.117 1.00 0.00 H new ATOM 0 HE1 TYR A 26 0.928 7.854 -4.090 1.00 0.00 H new ATOM 0 HE2 TYR A 26 -2.333 6.882 -1.522 1.00 0.00 H new ATOM 0 HH TYR A 26 -2.592 7.865 -3.485 1.00 0.00 H new ATOM 368 N LEU A 27 4.749 4.386 0.195 1.00 0.00 N ATOM 369 CA LEU A 27 5.974 4.202 0.950 1.00 0.00 C ATOM 370 C LEU A 27 6.758 5.502 0.894 1.00 0.00 C ATOM 371 O LEU A 27 7.405 5.798 -0.107 1.00 0.00 O ATOM 372 CB LEU A 27 6.811 3.061 0.363 1.00 0.00 C ATOM 373 CG LEU A 27 8.188 2.856 1.004 1.00 0.00 C ATOM 374 CD1 LEU A 27 8.060 2.627 2.502 1.00 0.00 C ATOM 375 CD2 LEU A 27 8.908 1.689 0.347 1.00 0.00 C ATOM 0 H LEU A 27 4.894 4.811 -0.721 1.00 0.00 H new ATOM 0 HA LEU A 27 5.735 3.941 1.981 1.00 0.00 H new ATOM 0 HB2 LEU A 27 6.245 2.134 0.455 1.00 0.00 H new ATOM 0 HB3 LEU A 27 6.949 3.246 -0.702 1.00 0.00 H new ATOM 0 HG LEU A 27 8.775 3.761 0.849 1.00 0.00 H new ATOM 0 HD11 LEU A 27 9.050 2.484 2.934 1.00 0.00 H new ATOM 0 HD12 LEU A 27 7.584 3.493 2.963 1.00 0.00 H new ATOM 0 HD13 LEU A 27 7.453 1.740 2.684 1.00 0.00 H new ATOM 0 HD21 LEU A 27 9.884 1.555 0.812 1.00 0.00 H new ATOM 0 HD22 LEU A 27 8.319 0.781 0.473 1.00 0.00 H new ATOM 0 HD23 LEU A 27 9.038 1.893 -0.716 1.00 0.00 H new ATOM 387 N ASN A 28 6.665 6.287 1.961 1.00 0.00 N ATOM 388 CA ASN A 28 7.344 7.581 2.035 1.00 0.00 C ATOM 389 C ASN A 28 6.922 8.456 0.852 1.00 0.00 C ATOM 390 O ASN A 28 7.758 8.995 0.130 1.00 0.00 O ATOM 391 CB ASN A 28 8.868 7.403 2.056 1.00 0.00 C ATOM 392 CG ASN A 28 9.586 8.571 2.712 1.00 0.00 C ATOM 393 OD1 ASN A 28 9.386 9.727 2.354 1.00 0.00 O ATOM 394 ND2 ASN A 28 10.436 8.271 3.683 1.00 0.00 N ATOM 0 H ASN A 28 6.124 6.051 2.792 1.00 0.00 H new ATOM 0 HA ASN A 28 7.053 8.073 2.963 1.00 0.00 H new ATOM 0 HB2 ASN A 28 9.115 6.485 2.588 1.00 0.00 H new ATOM 0 HB3 ASN A 28 9.230 7.287 1.035 1.00 0.00 H new ATOM 0 HD21 ASN A 28 10.949 9.013 4.159 1.00 0.00 H new ATOM 0 HD22 ASN A 28 10.577 7.298 3.955 1.00 0.00 H new ATOM 401 N SER A 29 5.603 8.564 0.662 1.00 0.00 N ATOM 402 CA SER A 29 5.001 9.353 -0.421 1.00 0.00 C ATOM 403 C SER A 29 5.153 8.678 -1.793 1.00 0.00 C ATOM 404 O SER A 29 4.565 9.126 -2.776 1.00 0.00 O ATOM 405 CB SER A 29 5.587 10.770 -0.456 1.00 0.00 C ATOM 406 OG SER A 29 5.496 11.387 0.819 1.00 0.00 O ATOM 0 H SER A 29 4.917 8.103 1.259 1.00 0.00 H new ATOM 0 HA SER A 29 3.934 9.416 -0.207 1.00 0.00 H new ATOM 0 HB2 SER A 29 6.630 10.729 -0.771 1.00 0.00 H new ATOM 0 HB3 SER A 29 5.054 11.370 -1.194 1.00 0.00 H new ATOM 0 HG SER A 29 5.877 12.289 0.774 1.00 0.00 H new ATOM 412 N ILE A 30 5.930 7.604 -1.860 1.00 0.00 N ATOM 413 CA ILE A 30 6.137 6.891 -3.116 1.00 0.00 C ATOM 414 C ILE A 30 5.062 5.825 -3.313 1.00 0.00 C ATOM 415 O ILE A 30 4.776 5.053 -2.402 1.00 0.00 O ATOM 416 CB ILE A 30 7.528 6.220 -3.155 1.00 0.00 C ATOM 417 CG1 ILE A 30 8.627 7.257 -2.894 1.00 0.00 C ATOM 418 CG2 ILE A 30 7.756 5.528 -4.493 1.00 0.00 C ATOM 419 CD1 ILE A 30 10.015 6.663 -2.789 1.00 0.00 C ATOM 0 H ILE A 30 6.426 7.208 -1.062 1.00 0.00 H new ATOM 0 HA ILE A 30 6.075 7.624 -3.920 1.00 0.00 H new ATOM 0 HB ILE A 30 7.567 5.465 -2.370 1.00 0.00 H new ATOM 0 HG12 ILE A 30 8.617 7.993 -3.698 1.00 0.00 H new ATOM 0 HG13 ILE A 30 8.399 7.790 -1.971 1.00 0.00 H new ATOM 0 HG21 ILE A 30 8.741 5.062 -4.499 1.00 0.00 H new ATOM 0 HG22 ILE A 30 6.993 4.764 -4.642 1.00 0.00 H new ATOM 0 HG23 ILE A 30 7.697 6.262 -5.297 1.00 0.00 H new ATOM 0 HD11 ILE A 30 10.738 7.458 -2.604 1.00 0.00 H new ATOM 0 HD12 ILE A 30 10.044 5.948 -1.967 1.00 0.00 H new ATOM 0 HD13 ILE A 30 10.265 6.155 -3.720 1.00 0.00 H new ATOM 431 N SER A 31 4.475 5.781 -4.499 1.00 0.00 N ATOM 432 CA SER A 31 3.449 4.798 -4.801 1.00 0.00 C ATOM 433 C SER A 31 4.079 3.424 -4.959 1.00 0.00 C ATOM 434 O SER A 31 5.017 3.245 -5.734 1.00 0.00 O ATOM 435 CB SER A 31 2.690 5.184 -6.073 1.00 0.00 C ATOM 436 OG SER A 31 1.603 4.303 -6.310 1.00 0.00 O ATOM 0 H SER A 31 4.692 6.415 -5.268 1.00 0.00 H new ATOM 0 HA SER A 31 2.739 4.770 -3.975 1.00 0.00 H new ATOM 0 HB2 SER A 31 2.321 6.206 -5.983 1.00 0.00 H new ATOM 0 HB3 SER A 31 3.370 5.165 -6.925 1.00 0.00 H new ATOM 0 HG SER A 31 1.135 4.574 -7.127 1.00 0.00 H new TER 442 SER A 31