USER MOD reduce.3.24.130724 H: found=0, std=0, add=215, rem=0, adj=10 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= 0.00455 (180deg=-0.167) USER MOD Set 1.2: A 31 SER OG : rot 180:sc= 0 USER MOD Single : A 4 SER OG : rot 38:sc= 0.155 USER MOD Single : A 7 MET CE :methyl 163:sc= -0.112 (180deg=-0.551) USER MOD Single : A 9 SER OG : rot -57:sc= 0.367 USER MOD Single : A 13 THR OG1 : rot -108:sc= 0.934 USER MOD Single : A 19 SER OG : rot 180:sc= -0.0412 USER MOD Single : A 21 LYS NZ :NH3+ -154:sc= 0.467 (180deg=0.179) USER MOD Single : A 22 ASN : amide:sc= -3.06! C(o=-3.1!,f=-5!) USER MOD Single : A 23 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 26 TYR OH : rot 180:sc= 0 USER MOD Single : A 28 ASN : amide:sc= 0 X(o=0,f=0.097) USER MOD Single : A 29 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 1 3.619 2.636 -4.334 1.00 0.00 N ATOM 2 CA CYS A 1 4.134 1.276 -4.372 1.00 0.00 C ATOM 3 C CYS A 1 3.460 0.483 -5.483 1.00 0.00 C ATOM 4 O CYS A 1 3.725 -0.703 -5.661 1.00 0.00 O ATOM 5 CB CYS A 1 3.924 0.597 -3.022 1.00 0.00 C ATOM 6 SG CYS A 1 4.758 1.447 -1.644 1.00 0.00 S ATOM 0 H3 CYS A 1 3.202 2.823 -3.400 1.00 0.00 H new ATOM 0 HA CYS A 1 5.204 1.312 -4.579 1.00 0.00 H new ATOM 0 HB2 CYS A 1 2.856 0.545 -2.813 1.00 0.00 H new ATOM 0 HB3 CYS A 1 4.288 -0.429 -3.080 1.00 0.00 H new ATOM 11 N GLY A 2 2.597 1.161 -6.234 1.00 0.00 N ATOM 12 CA GLY A 2 1.900 0.520 -7.336 1.00 0.00 C ATOM 13 C GLY A 2 0.976 -0.594 -6.881 1.00 0.00 C ATOM 14 O GLY A 2 0.889 -1.640 -7.519 1.00 0.00 O ATOM 0 H GLY A 2 2.367 2.146 -6.099 1.00 0.00 H new ATOM 0 HA2 GLY A 2 1.320 1.268 -7.877 1.00 0.00 H new ATOM 0 HA3 GLY A 2 2.631 0.116 -8.036 1.00 0.00 H new ATOM 18 N GLU A 3 0.274 -0.357 -5.784 1.00 0.00 N ATOM 19 CA GLU A 3 -0.660 -1.330 -5.240 1.00 0.00 C ATOM 20 C GLU A 3 -1.802 -0.588 -4.563 1.00 0.00 C ATOM 21 O GLU A 3 -1.638 0.563 -4.145 1.00 0.00 O ATOM 22 CB GLU A 3 0.037 -2.265 -4.243 1.00 0.00 C ATOM 23 CG GLU A 3 -0.823 -3.450 -3.825 1.00 0.00 C ATOM 24 CD GLU A 3 -0.204 -4.286 -2.719 1.00 0.00 C ATOM 25 OE1 GLU A 3 0.886 -3.932 -2.224 1.00 0.00 O ATOM 26 OE2 GLU A 3 -0.820 -5.294 -2.329 1.00 0.00 O ATOM 0 H GLU A 3 0.335 0.509 -5.249 1.00 0.00 H new ATOM 0 HA GLU A 3 -1.049 -1.946 -6.051 1.00 0.00 H new ATOM 0 HB2 GLU A 3 0.961 -2.635 -4.687 1.00 0.00 H new ATOM 0 HB3 GLU A 3 0.315 -1.696 -3.356 1.00 0.00 H new ATOM 0 HG2 GLU A 3 -1.795 -3.085 -3.493 1.00 0.00 H new ATOM 0 HG3 GLU A 3 -1.001 -4.084 -4.693 1.00 0.00 H new ATOM 33 N SER A 4 -2.958 -1.223 -4.464 1.00 0.00 N ATOM 34 CA SER A 4 -4.105 -0.586 -3.847 1.00 0.00 C ATOM 35 C SER A 4 -4.792 -1.509 -2.846 1.00 0.00 C ATOM 36 O SER A 4 -5.150 -2.642 -3.167 1.00 0.00 O ATOM 37 CB SER A 4 -5.098 -0.142 -4.924 1.00 0.00 C ATOM 38 OG SER A 4 -5.498 -1.234 -5.734 1.00 0.00 O ATOM 0 H SER A 4 -3.125 -2.171 -4.800 1.00 0.00 H new ATOM 0 HA SER A 4 -3.749 0.287 -3.300 1.00 0.00 H new ATOM 0 HB2 SER A 4 -5.974 0.305 -4.453 1.00 0.00 H new ATOM 0 HB3 SER A 4 -4.643 0.628 -5.546 1.00 0.00 H new ATOM 0 HG SER A 4 -5.599 -2.034 -5.178 1.00 0.00 H new ATOM 44 N CYS A 5 -5.003 -0.990 -1.649 1.00 0.00 N ATOM 45 CA CYS A 5 -5.678 -1.715 -0.583 1.00 0.00 C ATOM 46 C CYS A 5 -7.169 -1.403 -0.624 1.00 0.00 C ATOM 47 O CYS A 5 -7.824 -1.254 0.406 1.00 0.00 O ATOM 48 CB CYS A 5 -5.088 -1.325 0.775 1.00 0.00 C ATOM 49 SG CYS A 5 -4.695 0.448 0.926 1.00 0.00 S ATOM 0 H CYS A 5 -4.710 -0.049 -1.386 1.00 0.00 H new ATOM 0 HA CYS A 5 -5.533 -2.786 -0.726 1.00 0.00 H new ATOM 0 HB2 CYS A 5 -5.794 -1.599 1.559 1.00 0.00 H new ATOM 0 HB3 CYS A 5 -4.181 -1.904 0.946 1.00 0.00 H new ATOM 54 N ALA A 6 -7.682 -1.283 -1.843 1.00 0.00 N ATOM 55 CA ALA A 6 -9.087 -0.962 -2.081 1.00 0.00 C ATOM 56 C ALA A 6 -10.031 -1.985 -1.460 1.00 0.00 C ATOM 57 O ALA A 6 -11.083 -1.632 -0.938 1.00 0.00 O ATOM 58 CB ALA A 6 -9.348 -0.853 -3.575 1.00 0.00 C ATOM 0 H ALA A 6 -7.136 -1.405 -2.696 1.00 0.00 H new ATOM 0 HA ALA A 6 -9.287 -0.005 -1.599 1.00 0.00 H new ATOM 0 HB1 ALA A 6 -10.398 -0.613 -3.744 1.00 0.00 H new ATOM 0 HB2 ALA A 6 -8.723 -0.066 -3.997 1.00 0.00 H new ATOM 0 HB3 ALA A 6 -9.110 -1.802 -4.056 1.00 0.00 H new ATOM 64 N MET A 7 -9.648 -3.246 -1.537 1.00 0.00 N ATOM 65 CA MET A 7 -10.466 -4.325 -0.990 1.00 0.00 C ATOM 66 C MET A 7 -10.100 -4.575 0.462 1.00 0.00 C ATOM 67 O MET A 7 -10.909 -4.397 1.370 1.00 0.00 O ATOM 68 CB MET A 7 -10.257 -5.607 -1.799 1.00 0.00 C ATOM 69 CG MET A 7 -11.215 -6.730 -1.428 1.00 0.00 C ATOM 70 SD MET A 7 -12.945 -6.301 -1.710 1.00 0.00 S ATOM 71 CE MET A 7 -12.951 -6.017 -3.478 1.00 0.00 C ATOM 0 H MET A 7 -8.778 -3.553 -1.971 1.00 0.00 H new ATOM 0 HA MET A 7 -11.514 -4.031 -1.049 1.00 0.00 H new ATOM 0 HB2 MET A 7 -10.371 -5.380 -2.859 1.00 0.00 H new ATOM 0 HB3 MET A 7 -9.233 -5.953 -1.656 1.00 0.00 H new ATOM 0 HG2 MET A 7 -10.967 -7.619 -2.009 1.00 0.00 H new ATOM 0 HG3 MET A 7 -11.076 -6.987 -0.378 1.00 0.00 H new ATOM 0 HE1 MET A 7 -13.976 -6.042 -3.847 1.00 0.00 H new ATOM 0 HE2 MET A 7 -12.512 -5.042 -3.691 1.00 0.00 H new ATOM 0 HE3 MET A 7 -12.368 -6.794 -3.973 1.00 0.00 H new ATOM 81 N ILE A 8 -8.864 -4.977 0.663 1.00 0.00 N ATOM 82 CA ILE A 8 -8.354 -5.241 1.997 1.00 0.00 C ATOM 83 C ILE A 8 -7.350 -4.167 2.380 1.00 0.00 C ATOM 84 O ILE A 8 -6.486 -3.817 1.583 1.00 0.00 O ATOM 85 CB ILE A 8 -7.693 -6.636 2.098 1.00 0.00 C ATOM 86 CG1 ILE A 8 -6.633 -6.819 1.005 1.00 0.00 C ATOM 87 CG2 ILE A 8 -8.753 -7.727 2.012 1.00 0.00 C ATOM 88 CD1 ILE A 8 -5.866 -8.121 1.110 1.00 0.00 C ATOM 0 H ILE A 8 -8.187 -5.130 -0.084 1.00 0.00 H new ATOM 0 HA ILE A 8 -9.199 -5.226 2.686 1.00 0.00 H new ATOM 0 HB ILE A 8 -7.193 -6.713 3.064 1.00 0.00 H new ATOM 0 HG12 ILE A 8 -7.118 -6.771 0.030 1.00 0.00 H new ATOM 0 HG13 ILE A 8 -5.929 -5.988 1.052 1.00 0.00 H new ATOM 0 HG21 ILE A 8 -8.276 -8.704 2.084 1.00 0.00 H new ATOM 0 HG22 ILE A 8 -9.464 -7.609 2.830 1.00 0.00 H new ATOM 0 HG23 ILE A 8 -9.279 -7.649 1.060 1.00 0.00 H new ATOM 0 HD11 ILE A 8 -5.135 -8.179 0.304 1.00 0.00 H new ATOM 0 HD12 ILE A 8 -5.352 -8.164 2.070 1.00 0.00 H new ATOM 0 HD13 ILE A 8 -6.559 -8.959 1.032 1.00 0.00 H new ATOM 100 N SER A 9 -7.476 -3.636 3.588 1.00 0.00 N ATOM 101 CA SER A 9 -6.585 -2.583 4.069 1.00 0.00 C ATOM 102 C SER A 9 -5.221 -3.150 4.472 1.00 0.00 C ATOM 103 O SER A 9 -4.696 -2.850 5.542 1.00 0.00 O ATOM 104 CB SER A 9 -7.236 -1.847 5.247 1.00 0.00 C ATOM 105 OG SER A 9 -6.467 -0.729 5.653 1.00 0.00 O ATOM 0 H SER A 9 -8.191 -3.918 4.259 1.00 0.00 H new ATOM 0 HA SER A 9 -6.419 -1.875 3.257 1.00 0.00 H new ATOM 0 HB2 SER A 9 -8.236 -1.518 4.963 1.00 0.00 H new ATOM 0 HB3 SER A 9 -7.352 -2.533 6.086 1.00 0.00 H new ATOM 0 HG SER A 9 -5.563 -1.023 5.891 1.00 0.00 H new ATOM 111 N PHE A 10 -4.660 -3.954 3.589 1.00 0.00 N ATOM 112 CA PHE A 10 -3.359 -4.561 3.796 1.00 0.00 C ATOM 113 C PHE A 10 -2.712 -4.788 2.443 1.00 0.00 C ATOM 114 O PHE A 10 -3.269 -5.483 1.592 1.00 0.00 O ATOM 115 CB PHE A 10 -3.484 -5.885 4.554 1.00 0.00 C ATOM 116 CG PHE A 10 -2.172 -6.591 4.761 1.00 0.00 C ATOM 117 CD1 PHE A 10 -1.101 -5.936 5.351 1.00 0.00 C ATOM 118 CD2 PHE A 10 -2.009 -7.909 4.363 1.00 0.00 C ATOM 119 CE1 PHE A 10 0.105 -6.584 5.541 1.00 0.00 C ATOM 120 CE2 PHE A 10 -0.805 -8.560 4.550 1.00 0.00 C ATOM 121 CZ PHE A 10 0.254 -7.896 5.139 1.00 0.00 C ATOM 0 H PHE A 10 -5.097 -4.206 2.702 1.00 0.00 H new ATOM 0 HA PHE A 10 -2.742 -3.895 4.399 1.00 0.00 H new ATOM 0 HB2 PHE A 10 -3.941 -5.695 5.525 1.00 0.00 H new ATOM 0 HB3 PHE A 10 -4.158 -6.544 4.007 1.00 0.00 H new ATOM 0 HD1 PHE A 10 -1.211 -4.909 5.665 1.00 0.00 H new ATOM 0 HD2 PHE A 10 -2.833 -8.433 3.901 1.00 0.00 H new ATOM 0 HE1 PHE A 10 0.931 -6.064 6.004 1.00 0.00 H new ATOM 0 HE2 PHE A 10 -0.692 -9.587 4.236 1.00 0.00 H new ATOM 0 HZ PHE A 10 1.197 -8.403 5.285 1.00 0.00 H new ATOM 131 N CYS A 11 -1.560 -4.186 2.242 1.00 0.00 N ATOM 132 CA CYS A 11 -0.855 -4.311 0.980 1.00 0.00 C ATOM 133 C CYS A 11 0.156 -5.448 1.025 1.00 0.00 C ATOM 134 O CYS A 11 0.732 -5.739 2.072 1.00 0.00 O ATOM 135 CB CYS A 11 -0.150 -2.997 0.646 1.00 0.00 C ATOM 136 SG CYS A 11 -1.233 -1.535 0.710 1.00 0.00 S ATOM 0 H CYS A 11 -1.089 -3.604 2.935 1.00 0.00 H new ATOM 0 HA CYS A 11 -1.585 -4.538 0.203 1.00 0.00 H new ATOM 0 HB2 CYS A 11 0.677 -2.854 1.341 1.00 0.00 H new ATOM 0 HB3 CYS A 11 0.282 -3.072 -0.352 1.00 0.00 H new ATOM 141 N PHE A 12 0.390 -6.073 -0.116 1.00 0.00 N ATOM 142 CA PHE A 12 1.357 -7.151 -0.204 1.00 0.00 C ATOM 143 C PHE A 12 2.753 -6.583 0.030 1.00 0.00 C ATOM 144 O PHE A 12 3.581 -7.183 0.713 1.00 0.00 O ATOM 145 CB PHE A 12 1.281 -7.836 -1.572 1.00 0.00 C ATOM 146 CG PHE A 12 2.216 -9.004 -1.720 1.00 0.00 C ATOM 147 CD1 PHE A 12 2.239 -10.017 -0.775 1.00 0.00 C ATOM 148 CD2 PHE A 12 3.073 -9.088 -2.806 1.00 0.00 C ATOM 149 CE1 PHE A 12 3.098 -11.090 -0.909 1.00 0.00 C ATOM 150 CE2 PHE A 12 3.934 -10.159 -2.946 1.00 0.00 C ATOM 151 CZ PHE A 12 3.946 -11.162 -1.997 1.00 0.00 C ATOM 0 H PHE A 12 -0.078 -5.851 -0.995 1.00 0.00 H new ATOM 0 HA PHE A 12 1.134 -7.899 0.556 1.00 0.00 H new ATOM 0 HB2 PHE A 12 0.260 -8.177 -1.741 1.00 0.00 H new ATOM 0 HB3 PHE A 12 1.505 -7.103 -2.347 1.00 0.00 H new ATOM 0 HD1 PHE A 12 1.577 -9.967 0.077 1.00 0.00 H new ATOM 0 HD2 PHE A 12 3.068 -8.307 -3.552 1.00 0.00 H new ATOM 0 HE1 PHE A 12 3.107 -11.872 -0.164 1.00 0.00 H new ATOM 0 HE2 PHE A 12 4.597 -10.212 -3.797 1.00 0.00 H new ATOM 0 HZ PHE A 12 4.617 -12.001 -2.105 1.00 0.00 H new ATOM 161 N THR A 13 2.994 -5.405 -0.531 1.00 0.00 N ATOM 162 CA THR A 13 4.279 -4.736 -0.382 1.00 0.00 C ATOM 163 C THR A 13 4.363 -4.000 0.962 1.00 0.00 C ATOM 164 O THR A 13 5.379 -3.379 1.285 1.00 0.00 O ATOM 165 CB THR A 13 4.534 -3.753 -1.551 1.00 0.00 C ATOM 166 OG1 THR A 13 5.849 -3.187 -1.459 1.00 0.00 O ATOM 167 CG2 THR A 13 3.503 -2.636 -1.566 1.00 0.00 C ATOM 0 H THR A 13 2.315 -4.893 -1.094 1.00 0.00 H new ATOM 0 HA THR A 13 5.054 -5.502 -0.404 1.00 0.00 H new ATOM 0 HB THR A 13 4.449 -4.320 -2.478 1.00 0.00 H new ATOM 0 HG1 THR A 13 5.783 -2.248 -1.186 1.00 0.00 H new ATOM 0 HG21 THR A 13 3.709 -1.962 -2.398 1.00 0.00 H new ATOM 0 HG22 THR A 13 2.506 -3.062 -1.682 1.00 0.00 H new ATOM 0 HG23 THR A 13 3.554 -2.082 -0.629 1.00 0.00 H new ATOM 175 N GLU A 14 3.295 -4.081 1.751 1.00 0.00 N ATOM 176 CA GLU A 14 3.254 -3.430 3.058 1.00 0.00 C ATOM 177 C GLU A 14 4.303 -4.036 3.985 1.00 0.00 C ATOM 178 O GLU A 14 5.012 -3.324 4.690 1.00 0.00 O ATOM 179 CB GLU A 14 1.863 -3.565 3.675 1.00 0.00 C ATOM 180 CG GLU A 14 1.616 -2.656 4.862 1.00 0.00 C ATOM 181 CD GLU A 14 0.143 -2.383 5.068 1.00 0.00 C ATOM 182 OE1 GLU A 14 -0.496 -1.852 4.133 1.00 0.00 O ATOM 183 OE2 GLU A 14 -0.376 -2.701 6.151 1.00 0.00 O ATOM 0 H GLU A 14 2.446 -4.591 1.508 1.00 0.00 H new ATOM 0 HA GLU A 14 3.475 -2.371 2.925 1.00 0.00 H new ATOM 0 HB2 GLU A 14 1.117 -3.354 2.909 1.00 0.00 H new ATOM 0 HB3 GLU A 14 1.716 -4.599 3.987 1.00 0.00 H new ATOM 0 HG2 GLU A 14 2.029 -3.113 5.761 1.00 0.00 H new ATOM 0 HG3 GLU A 14 2.142 -1.713 4.713 1.00 0.00 H new ATOM 190 N VAL A 15 4.406 -5.359 3.957 1.00 0.00 N ATOM 191 CA VAL A 15 5.375 -6.073 4.782 1.00 0.00 C ATOM 192 C VAL A 15 6.809 -5.699 4.386 1.00 0.00 C ATOM 193 O VAL A 15 7.736 -5.803 5.188 1.00 0.00 O ATOM 194 CB VAL A 15 5.178 -7.608 4.679 1.00 0.00 C ATOM 195 CG1 VAL A 15 5.462 -8.109 3.269 1.00 0.00 C ATOM 196 CG2 VAL A 15 6.040 -8.340 5.697 1.00 0.00 C ATOM 0 H VAL A 15 3.829 -5.962 3.370 1.00 0.00 H new ATOM 0 HA VAL A 15 5.208 -5.775 5.817 1.00 0.00 H new ATOM 0 HB VAL A 15 4.133 -7.821 4.905 1.00 0.00 H new ATOM 0 HG11 VAL A 15 5.315 -9.188 3.230 1.00 0.00 H new ATOM 0 HG12 VAL A 15 4.783 -7.625 2.567 1.00 0.00 H new ATOM 0 HG13 VAL A 15 6.491 -7.873 2.999 1.00 0.00 H new ATOM 0 HG21 VAL A 15 5.882 -9.414 5.602 1.00 0.00 H new ATOM 0 HG22 VAL A 15 7.090 -8.111 5.517 1.00 0.00 H new ATOM 0 HG23 VAL A 15 5.766 -8.020 6.702 1.00 0.00 H new ATOM 206 N ILE A 16 6.977 -5.257 3.143 1.00 0.00 N ATOM 207 CA ILE A 16 8.282 -4.863 2.636 1.00 0.00 C ATOM 208 C ILE A 16 8.683 -3.498 3.182 1.00 0.00 C ATOM 209 O ILE A 16 9.862 -3.218 3.401 1.00 0.00 O ATOM 210 CB ILE A 16 8.297 -4.834 1.090 1.00 0.00 C ATOM 211 CG1 ILE A 16 7.838 -6.185 0.532 1.00 0.00 C ATOM 212 CG2 ILE A 16 9.687 -4.487 0.569 1.00 0.00 C ATOM 213 CD1 ILE A 16 7.744 -6.224 -0.980 1.00 0.00 C ATOM 0 H ILE A 16 6.219 -5.163 2.467 1.00 0.00 H new ATOM 0 HA ILE A 16 9.003 -5.607 2.974 1.00 0.00 H new ATOM 0 HB ILE A 16 7.606 -4.062 0.753 1.00 0.00 H new ATOM 0 HG12 ILE A 16 8.531 -6.958 0.863 1.00 0.00 H new ATOM 0 HG13 ILE A 16 6.863 -6.429 0.953 1.00 0.00 H new ATOM 0 HG21 ILE A 16 9.674 -4.472 -0.521 1.00 0.00 H new ATOM 0 HG22 ILE A 16 9.981 -3.506 0.942 1.00 0.00 H new ATOM 0 HG23 ILE A 16 10.402 -5.235 0.913 1.00 0.00 H new ATOM 0 HD11 ILE A 16 7.413 -7.212 -1.299 1.00 0.00 H new ATOM 0 HD12 ILE A 16 7.029 -5.475 -1.320 1.00 0.00 H new ATOM 0 HD13 ILE A 16 8.723 -6.013 -1.411 1.00 0.00 H new ATOM 225 N GLY A 17 7.690 -2.661 3.404 1.00 0.00 N ATOM 226 CA GLY A 17 7.942 -1.332 3.927 1.00 0.00 C ATOM 227 C GLY A 17 6.802 -0.376 3.651 1.00 0.00 C ATOM 228 O GLY A 17 6.602 0.590 4.385 1.00 0.00 O ATOM 0 H GLY A 17 6.707 -2.874 3.232 1.00 0.00 H new ATOM 0 HA2 GLY A 17 8.108 -1.394 5.002 1.00 0.00 H new ATOM 0 HA3 GLY A 17 8.857 -0.938 3.485 1.00 0.00 H new ATOM 232 N CYS A 18 6.062 -0.640 2.581 1.00 0.00 N ATOM 233 CA CYS A 18 4.936 0.205 2.192 1.00 0.00 C ATOM 234 C CYS A 18 3.818 0.158 3.227 1.00 0.00 C ATOM 235 O CYS A 18 3.838 -0.661 4.139 1.00 0.00 O ATOM 236 CB CYS A 18 4.390 -0.236 0.836 1.00 0.00 C ATOM 237 SG CYS A 18 5.567 -0.051 -0.540 1.00 0.00 S ATOM 0 H CYS A 18 6.221 -1.436 1.964 1.00 0.00 H new ATOM 0 HA CYS A 18 5.301 1.230 2.127 1.00 0.00 H new ATOM 0 HB2 CYS A 18 4.087 -1.281 0.902 1.00 0.00 H new ATOM 0 HB3 CYS A 18 3.494 0.343 0.613 1.00 0.00 H new ATOM 242 N SER A 19 2.845 1.041 3.084 1.00 0.00 N ATOM 243 CA SER A 19 1.724 1.095 4.007 1.00 0.00 C ATOM 244 C SER A 19 0.467 1.575 3.290 1.00 0.00 C ATOM 245 O SER A 19 0.522 2.499 2.468 1.00 0.00 O ATOM 246 CB SER A 19 2.047 2.026 5.179 1.00 0.00 C ATOM 247 OG SER A 19 3.258 1.652 5.817 1.00 0.00 O ATOM 0 H SER A 19 2.809 1.733 2.335 1.00 0.00 H new ATOM 0 HA SER A 19 1.545 0.091 4.392 1.00 0.00 H new ATOM 0 HB2 SER A 19 2.125 3.052 4.820 1.00 0.00 H new ATOM 0 HB3 SER A 19 1.231 2.002 5.901 1.00 0.00 H new ATOM 0 HG SER A 19 3.439 2.265 6.560 1.00 0.00 H new ATOM 253 N CYS A 20 -0.655 0.937 3.593 1.00 0.00 N ATOM 254 CA CYS A 20 -1.933 1.287 2.989 1.00 0.00 C ATOM 255 C CYS A 20 -2.329 2.712 3.366 1.00 0.00 C ATOM 256 O CYS A 20 -2.265 3.096 4.535 1.00 0.00 O ATOM 257 CB CYS A 20 -3.015 0.308 3.448 1.00 0.00 C ATOM 258 SG CYS A 20 -4.704 0.763 2.929 1.00 0.00 S ATOM 0 H CYS A 20 -0.705 0.167 4.260 1.00 0.00 H new ATOM 0 HA CYS A 20 -1.833 1.227 1.905 1.00 0.00 H new ATOM 0 HB2 CYS A 20 -2.782 -0.683 3.058 1.00 0.00 H new ATOM 0 HB3 CYS A 20 -2.988 0.237 4.535 1.00 0.00 H new ATOM 263 N LYS A 21 -2.733 3.499 2.378 1.00 0.00 N ATOM 264 CA LYS A 21 -3.129 4.871 2.624 1.00 0.00 C ATOM 265 C LYS A 21 -4.295 5.250 1.731 1.00 0.00 C ATOM 266 O LYS A 21 -4.143 5.348 0.519 1.00 0.00 O ATOM 267 CB LYS A 21 -1.945 5.813 2.373 1.00 0.00 C ATOM 268 CG LYS A 21 -2.270 7.284 2.581 1.00 0.00 C ATOM 269 CD LYS A 21 -1.583 8.158 1.543 1.00 0.00 C ATOM 270 CE LYS A 21 -2.030 7.789 0.135 1.00 0.00 C ATOM 271 NZ LYS A 21 -1.513 8.733 -0.893 1.00 0.00 N ATOM 0 H LYS A 21 -2.794 3.208 1.402 1.00 0.00 H new ATOM 0 HA LYS A 21 -3.441 4.964 3.664 1.00 0.00 H new ATOM 0 HB2 LYS A 21 -1.126 5.535 3.036 1.00 0.00 H new ATOM 0 HB3 LYS A 21 -1.591 5.671 1.352 1.00 0.00 H new ATOM 0 HG2 LYS A 21 -3.349 7.431 2.526 1.00 0.00 H new ATOM 0 HG3 LYS A 21 -1.958 7.589 3.580 1.00 0.00 H new ATOM 0 HD2 LYS A 21 -1.810 9.206 1.737 1.00 0.00 H new ATOM 0 HD3 LYS A 21 -0.502 8.046 1.626 1.00 0.00 H new ATOM 0 HE2 LYS A 21 -1.689 6.780 -0.098 1.00 0.00 H new ATOM 0 HE3 LYS A 21 -3.119 7.774 0.095 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 -2.150 8.734 -1.715 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 -1.464 9.691 -0.491 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 -0.563 8.434 -1.192 1.00 0.00 H new ATOM 285 N ASN A 22 -5.455 5.451 2.354 1.00 0.00 N ATOM 286 CA ASN A 22 -6.696 5.811 1.662 1.00 0.00 C ATOM 287 C ASN A 22 -6.885 5.046 0.355 1.00 0.00 C ATOM 288 O ASN A 22 -7.146 5.640 -0.692 1.00 0.00 O ATOM 289 CB ASN A 22 -6.857 7.337 1.456 1.00 0.00 C ATOM 290 CG ASN A 22 -5.628 8.064 0.932 1.00 0.00 C ATOM 291 OD1 ASN A 22 -5.148 7.817 -0.172 1.00 0.00 O ATOM 292 ND2 ASN A 22 -5.118 8.992 1.730 1.00 0.00 N ATOM 0 H ASN A 22 -5.563 5.368 3.365 1.00 0.00 H new ATOM 0 HA ASN A 22 -7.498 5.502 2.332 1.00 0.00 H new ATOM 0 HB2 ASN A 22 -7.680 7.507 0.762 1.00 0.00 H new ATOM 0 HB3 ASN A 22 -7.144 7.785 2.407 1.00 0.00 H new ATOM 0 HD21 ASN A 22 -4.302 9.527 1.434 1.00 0.00 H new ATOM 0 HD22 ASN A 22 -5.542 9.171 2.640 1.00 0.00 H new ATOM 299 N LYS A 23 -6.772 3.715 0.460 1.00 0.00 N ATOM 300 CA LYS A 23 -6.956 2.783 -0.669 1.00 0.00 C ATOM 301 C LYS A 23 -5.693 2.579 -1.517 1.00 0.00 C ATOM 302 O LYS A 23 -5.590 1.584 -2.234 1.00 0.00 O ATOM 303 CB LYS A 23 -8.152 3.214 -1.547 1.00 0.00 C ATOM 304 CG LYS A 23 -8.232 2.539 -2.906 1.00 0.00 C ATOM 305 CD LYS A 23 -9.335 3.142 -3.760 1.00 0.00 C ATOM 306 CE LYS A 23 -9.357 2.534 -5.153 1.00 0.00 C ATOM 307 NZ LYS A 23 -10.405 3.150 -6.011 1.00 0.00 N ATOM 0 H LYS A 23 -6.548 3.247 1.338 1.00 0.00 H new ATOM 0 HA LYS A 23 -7.173 1.811 -0.225 1.00 0.00 H new ATOM 0 HB2 LYS A 23 -9.074 3.010 -1.003 1.00 0.00 H new ATOM 0 HB3 LYS A 23 -8.102 4.292 -1.697 1.00 0.00 H new ATOM 0 HG2 LYS A 23 -7.276 2.638 -3.420 1.00 0.00 H new ATOM 0 HG3 LYS A 23 -8.414 1.472 -2.774 1.00 0.00 H new ATOM 0 HD2 LYS A 23 -10.299 2.982 -3.277 1.00 0.00 H new ATOM 0 HD3 LYS A 23 -9.191 4.220 -3.835 1.00 0.00 H new ATOM 0 HE2 LYS A 23 -8.381 2.664 -5.621 1.00 0.00 H new ATOM 0 HE3 LYS A 23 -9.534 1.461 -5.078 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 -10.387 2.708 -6.952 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 -11.339 3.004 -5.577 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 -10.222 4.170 -6.104 1.00 0.00 H new ATOM 321 N VAL A 24 -4.726 3.476 -1.448 1.00 0.00 N ATOM 322 CA VAL A 24 -3.515 3.298 -2.242 1.00 0.00 C ATOM 323 C VAL A 24 -2.284 3.075 -1.359 1.00 0.00 C ATOM 324 O VAL A 24 -2.067 3.770 -0.368 1.00 0.00 O ATOM 325 CB VAL A 24 -3.290 4.476 -3.221 1.00 0.00 C ATOM 326 CG1 VAL A 24 -3.105 5.791 -2.482 1.00 0.00 C ATOM 327 CG2 VAL A 24 -2.110 4.196 -4.139 1.00 0.00 C ATOM 0 H VAL A 24 -4.748 4.315 -0.868 1.00 0.00 H new ATOM 0 HA VAL A 24 -3.661 2.397 -2.839 1.00 0.00 H new ATOM 0 HB VAL A 24 -4.186 4.571 -3.835 1.00 0.00 H new ATOM 0 HG11 VAL A 24 -2.950 6.594 -3.202 1.00 0.00 H new ATOM 0 HG12 VAL A 24 -3.994 6.003 -1.888 1.00 0.00 H new ATOM 0 HG13 VAL A 24 -2.238 5.720 -1.825 1.00 0.00 H new ATOM 0 HG21 VAL A 24 -1.970 5.037 -4.818 1.00 0.00 H new ATOM 0 HG22 VAL A 24 -1.209 4.058 -3.541 1.00 0.00 H new ATOM 0 HG23 VAL A 24 -2.304 3.292 -4.716 1.00 0.00 H new ATOM 337 N CYS A 25 -1.495 2.073 -1.720 1.00 0.00 N ATOM 338 CA CYS A 25 -0.293 1.721 -0.973 1.00 0.00 C ATOM 339 C CYS A 25 0.856 2.676 -1.289 1.00 0.00 C ATOM 340 O CYS A 25 1.273 2.809 -2.446 1.00 0.00 O ATOM 341 CB CYS A 25 0.109 0.288 -1.306 1.00 0.00 C ATOM 342 SG CYS A 25 -1.277 -0.891 -1.209 1.00 0.00 S ATOM 0 H CYS A 25 -1.667 1.483 -2.534 1.00 0.00 H new ATOM 0 HA CYS A 25 -0.511 1.804 0.092 1.00 0.00 H new ATOM 0 HB2 CYS A 25 0.531 0.261 -2.311 1.00 0.00 H new ATOM 0 HB3 CYS A 25 0.896 -0.030 -0.622 1.00 0.00 H new ATOM 347 N TYR A 26 1.366 3.338 -0.255 1.00 0.00 N ATOM 348 CA TYR A 26 2.464 4.284 -0.411 1.00 0.00 C ATOM 349 C TYR A 26 3.612 3.983 0.537 1.00 0.00 C ATOM 350 O TYR A 26 3.431 3.383 1.596 1.00 0.00 O ATOM 351 CB TYR A 26 1.993 5.720 -0.160 1.00 0.00 C ATOM 352 CG TYR A 26 1.520 6.465 -1.391 1.00 0.00 C ATOM 353 CD1 TYR A 26 0.770 5.840 -2.379 1.00 0.00 C ATOM 354 CD2 TYR A 26 1.829 7.807 -1.556 1.00 0.00 C ATOM 355 CE1 TYR A 26 0.344 6.534 -3.495 1.00 0.00 C ATOM 356 CE2 TYR A 26 1.408 8.506 -2.669 1.00 0.00 C ATOM 357 CZ TYR A 26 0.666 7.867 -3.634 1.00 0.00 C ATOM 358 OH TYR A 26 0.236 8.562 -4.737 1.00 0.00 O ATOM 0 H TYR A 26 1.034 3.235 0.704 1.00 0.00 H new ATOM 0 HA TYR A 26 2.814 4.180 -1.438 1.00 0.00 H new ATOM 0 HB2 TYR A 26 1.181 5.698 0.567 1.00 0.00 H new ATOM 0 HB3 TYR A 26 2.811 6.280 0.293 1.00 0.00 H new ATOM 0 HD1 TYR A 26 0.516 4.796 -2.273 1.00 0.00 H new ATOM 0 HD2 TYR A 26 2.410 8.314 -0.800 1.00 0.00 H new ATOM 0 HE1 TYR A 26 -0.239 6.034 -4.255 1.00 0.00 H new ATOM 0 HE2 TYR A 26 1.660 9.550 -2.781 1.00 0.00 H new ATOM 0 HH TYR A 26 0.547 9.490 -4.681 1.00 0.00 H new ATOM 368 N LEU A 27 4.786 4.440 0.141 1.00 0.00 N ATOM 369 CA LEU A 27 6.003 4.289 0.918 1.00 0.00 C ATOM 370 C LEU A 27 6.753 5.609 0.895 1.00 0.00 C ATOM 371 O LEU A 27 7.395 5.941 -0.095 1.00 0.00 O ATOM 372 CB LEU A 27 6.883 3.175 0.343 1.00 0.00 C ATOM 373 CG LEU A 27 8.247 3.002 1.019 1.00 0.00 C ATOM 374 CD1 LEU A 27 8.085 2.754 2.510 1.00 0.00 C ATOM 375 CD2 LEU A 27 9.018 1.864 0.369 1.00 0.00 C ATOM 0 H LEU A 27 4.923 4.933 -0.741 1.00 0.00 H new ATOM 0 HA LEU A 27 5.748 4.017 1.942 1.00 0.00 H new ATOM 0 HB2 LEU A 27 6.339 2.233 0.413 1.00 0.00 H new ATOM 0 HB3 LEU A 27 7.044 3.372 -0.717 1.00 0.00 H new ATOM 0 HG LEU A 27 8.813 3.925 0.889 1.00 0.00 H new ATOM 0 HD11 LEU A 27 9.067 2.634 2.968 1.00 0.00 H new ATOM 0 HD12 LEU A 27 7.573 3.601 2.966 1.00 0.00 H new ATOM 0 HD13 LEU A 27 7.499 1.848 2.667 1.00 0.00 H new ATOM 0 HD21 LEU A 27 9.985 1.753 0.860 1.00 0.00 H new ATOM 0 HD22 LEU A 27 8.452 0.938 0.468 1.00 0.00 H new ATOM 0 HD23 LEU A 27 9.170 2.085 -0.688 1.00 0.00 H new ATOM 387 N ASN A 28 6.640 6.368 1.980 1.00 0.00 N ATOM 388 CA ASN A 28 7.291 7.676 2.084 1.00 0.00 C ATOM 389 C ASN A 28 6.870 8.566 0.911 1.00 0.00 C ATOM 390 O ASN A 28 7.707 9.128 0.208 1.00 0.00 O ATOM 391 CB ASN A 28 8.819 7.529 2.125 1.00 0.00 C ATOM 392 CG ASN A 28 9.503 8.696 2.818 1.00 0.00 C ATOM 393 OD1 ASN A 28 9.281 9.856 2.485 1.00 0.00 O ATOM 394 ND2 ASN A 28 10.351 8.391 3.789 1.00 0.00 N ATOM 0 H ASN A 28 6.102 6.101 2.805 1.00 0.00 H new ATOM 0 HA ASN A 28 6.974 8.145 3.016 1.00 0.00 H new ATOM 0 HB2 ASN A 28 9.077 6.604 2.641 1.00 0.00 H new ATOM 0 HB3 ASN A 28 9.199 7.443 1.107 1.00 0.00 H new ATOM 0 HD21 ASN A 28 10.844 9.132 4.287 1.00 0.00 H new ATOM 0 HD22 ASN A 28 10.511 7.415 4.039 1.00 0.00 H new ATOM 401 N SER A 29 5.553 8.659 0.707 1.00 0.00 N ATOM 402 CA SER A 29 4.955 9.459 -0.370 1.00 0.00 C ATOM 403 C SER A 29 5.147 8.822 -1.756 1.00 0.00 C ATOM 404 O SER A 29 4.588 9.300 -2.742 1.00 0.00 O ATOM 405 CB SER A 29 5.510 10.889 -0.356 1.00 0.00 C ATOM 406 OG SER A 29 5.333 11.483 0.920 1.00 0.00 O ATOM 0 H SER A 29 4.866 8.179 1.288 1.00 0.00 H new ATOM 0 HA SER A 29 3.882 9.491 -0.179 1.00 0.00 H new ATOM 0 HB2 SER A 29 6.569 10.876 -0.613 1.00 0.00 H new ATOM 0 HB3 SER A 29 5.006 11.488 -1.114 1.00 0.00 H new ATOM 0 HG SER A 29 5.695 12.394 0.910 1.00 0.00 H new ATOM 412 N ILE A 30 5.916 7.745 -1.830 1.00 0.00 N ATOM 413 CA ILE A 30 6.152 7.065 -3.097 1.00 0.00 C ATOM 414 C ILE A 30 5.077 6.008 -3.343 1.00 0.00 C ATOM 415 O ILE A 30 4.722 5.256 -2.439 1.00 0.00 O ATOM 416 CB ILE A 30 7.546 6.394 -3.124 1.00 0.00 C ATOM 417 CG1 ILE A 30 8.646 7.428 -2.846 1.00 0.00 C ATOM 418 CG2 ILE A 30 7.793 5.698 -4.458 1.00 0.00 C ATOM 419 CD1 ILE A 30 8.686 8.566 -3.847 1.00 0.00 C ATOM 0 H ILE A 30 6.387 7.323 -1.029 1.00 0.00 H new ATOM 0 HA ILE A 30 6.112 7.817 -3.885 1.00 0.00 H new ATOM 0 HB ILE A 30 7.572 5.638 -2.339 1.00 0.00 H new ATOM 0 HG12 ILE A 30 8.500 7.840 -1.848 1.00 0.00 H new ATOM 0 HG13 ILE A 30 9.613 6.924 -2.844 1.00 0.00 H new ATOM 0 HG21 ILE A 30 8.780 5.235 -4.450 1.00 0.00 H new ATOM 0 HG22 ILE A 30 7.034 4.932 -4.615 1.00 0.00 H new ATOM 0 HG23 ILE A 30 7.742 6.429 -5.265 1.00 0.00 H new ATOM 0 HD11 ILE A 30 9.489 9.254 -3.583 1.00 0.00 H new ATOM 0 HD12 ILE A 30 8.864 8.166 -4.845 1.00 0.00 H new ATOM 0 HD13 ILE A 30 7.734 9.096 -3.833 1.00 0.00 H new ATOM 431 N SER A 31 4.563 5.951 -4.565 1.00 0.00 N ATOM 432 CA SER A 31 3.543 4.978 -4.919 1.00 0.00 C ATOM 433 C SER A 31 4.173 3.600 -5.051 1.00 0.00 C ATOM 434 O SER A 31 5.141 3.420 -5.787 1.00 0.00 O ATOM 435 CB SER A 31 2.853 5.374 -6.228 1.00 0.00 C ATOM 436 OG SER A 31 1.758 4.517 -6.512 1.00 0.00 O ATOM 0 H SER A 31 4.838 6.570 -5.328 1.00 0.00 H new ATOM 0 HA SER A 31 2.791 4.953 -4.130 1.00 0.00 H new ATOM 0 HB2 SER A 31 2.504 6.404 -6.160 1.00 0.00 H new ATOM 0 HB3 SER A 31 3.571 5.334 -7.047 1.00 0.00 H new ATOM 0 HG SER A 31 1.335 4.794 -7.352 1.00 0.00 H new