USER MOD reduce.3.24.130724 H: found=0, std=0, add=156, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 158 hydrogens (8 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 PCA H1 : A 1 PCA N : cyclic :(NH2R) USER MOD NoAdj-H: A 1 PCA H3 : A 1 PCA N : cyclic :(NH2R) USER MOD Single : A 1 PCA N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 7 TYR OH : rot 180:sc= 0 USER MOD Single : A 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 9 GLN : amide:sc= -0.0747 X(o=-0.075,f=-0.075) USER MOD Single : A 13 THR OG1 : rot 180:sc= 0 USER MOD Single : A 14 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- HETATM 1 N PCA A 1 -0.768 0.372 -1.103 1.00 0.00 N HETATM 2 CA PCA A 1 -1.195 0.211 0.302 1.00 0.00 C HETATM 3 CB PCA A 1 0.062 -0.346 0.991 1.00 0.00 C HETATM 4 CG PCA A 1 1.171 0.213 0.100 1.00 0.00 C HETATM 5 CD PCA A 1 0.509 0.179 -1.277 1.00 0.00 C HETATM 6 OE PCA A 1 1.111 0.505 -2.277 1.00 0.00 O HETATM 7 C PCA A 1 -1.590 1.573 0.853 1.00 0.00 C HETATM 8 O PCA A 1 -0.943 2.575 0.609 1.00 0.00 O HETATM 0 H2 PCA A 1 -0.495 -0.553 -1.491 1.00 0.00 H new HETATM 0 HA PCA A 1 -2.056 -0.442 0.445 1.00 0.00 H new HETATM 0 HB2 PCA A 1 0.151 -0.002 2.021 1.00 0.00 H new HETATM 0 HB3 PCA A 1 0.067 -1.436 1.017 1.00 0.00 H new HETATM 0 HG2 PCA A 1 1.459 1.223 0.391 1.00 0.00 H new HETATM 0 HG3 PCA A 1 2.072 -0.399 0.136 1.00 0.00 H new ATOM 15 N CYS A 2 -2.663 1.561 1.580 1.00 0.00 N ATOM 16 CA CYS A 2 -3.171 2.816 2.187 1.00 0.00 C ATOM 17 C CYS A 2 -2.734 2.950 3.643 1.00 0.00 C ATOM 18 O CYS A 2 -2.750 2.003 4.408 1.00 0.00 O ATOM 19 CB CYS A 2 -4.684 2.806 2.092 1.00 0.00 C ATOM 20 SG CYS A 2 -5.438 2.695 0.450 1.00 0.00 S ATOM 0 H CYS A 2 -3.216 0.729 1.783 1.00 0.00 H new ATOM 0 HA CYS A 2 -2.759 3.669 1.649 1.00 0.00 H new ATOM 0 HB2 CYS A 2 -5.049 1.966 2.683 1.00 0.00 H new ATOM 0 HB3 CYS A 2 -5.053 3.715 2.567 1.00 0.00 H new ATOM 25 N ARG A 3 -2.361 4.160 3.949 1.00 0.00 N ATOM 26 CA ARG A 3 -1.897 4.532 5.303 1.00 0.00 C ATOM 27 C ARG A 3 -2.533 5.898 5.555 1.00 0.00 C ATOM 28 O ARG A 3 -2.926 6.599 4.637 1.00 0.00 O ATOM 29 CB ARG A 3 -0.346 4.564 5.269 1.00 0.00 C ATOM 30 CG ARG A 3 0.258 4.829 6.672 1.00 0.00 C ATOM 31 CD ARG A 3 0.509 6.336 6.848 1.00 0.00 C ATOM 32 NE ARG A 3 1.832 6.699 6.243 1.00 0.00 N ATOM 33 CZ ARG A 3 2.598 7.488 6.924 1.00 0.00 C ATOM 34 NH1 ARG A 3 2.420 8.757 6.720 1.00 0.00 N ATOM 35 NH2 ARG A 3 3.459 6.970 7.748 1.00 0.00 N ATOM 0 H ARG A 3 -2.361 4.934 3.284 1.00 0.00 H new ATOM 0 HA ARG A 3 -2.176 3.846 6.103 1.00 0.00 H new ATOM 0 HB2 ARG A 3 0.028 3.615 4.886 1.00 0.00 H new ATOM 0 HB3 ARG A 3 -0.014 5.339 4.579 1.00 0.00 H new ATOM 0 HG2 ARG A 3 -0.421 4.470 7.445 1.00 0.00 H new ATOM 0 HG3 ARG A 3 1.192 4.278 6.787 1.00 0.00 H new ATOM 0 HD2 ARG A 3 -0.289 6.906 6.372 1.00 0.00 H new ATOM 0 HD3 ARG A 3 0.498 6.596 7.907 1.00 0.00 H new ATOM 0 HE ARG A 3 2.116 6.339 5.332 1.00 0.00 H new ATOM 0 HH11 ARG A 3 1.712 9.073 6.057 1.00 0.00 H new ATOM 0 HH12 ARG A 3 2.988 9.439 7.222 1.00 0.00 H new ATOM 0 HH21 ARG A 3 3.522 5.957 7.849 1.00 0.00 H new ATOM 0 HH22 ARG A 3 4.071 7.576 8.293 1.00 0.00 H new ATOM 49 N ARG A 4 -2.604 6.259 6.807 1.00 0.00 N ATOM 50 CA ARG A 4 -3.211 7.569 7.180 1.00 0.00 C ATOM 51 C ARG A 4 -2.122 8.498 7.700 1.00 0.00 C ATOM 52 O ARG A 4 -1.154 8.062 8.292 1.00 0.00 O ATOM 53 CB ARG A 4 -4.254 7.344 8.273 1.00 0.00 C ATOM 54 CG ARG A 4 -5.093 8.629 8.441 1.00 0.00 C ATOM 55 CD ARG A 4 -5.826 8.605 9.780 1.00 0.00 C ATOM 56 NE ARG A 4 -6.585 7.319 9.876 1.00 0.00 N ATOM 57 CZ ARG A 4 -6.404 6.527 10.890 1.00 0.00 C ATOM 58 NH1 ARG A 4 -6.882 6.916 12.035 1.00 0.00 N ATOM 59 NH2 ARG A 4 -5.763 5.410 10.708 1.00 0.00 N ATOM 0 H ARG A 4 -2.266 5.701 7.591 1.00 0.00 H new ATOM 0 HA ARG A 4 -3.686 8.018 6.308 1.00 0.00 H new ATOM 0 HB2 ARG A 4 -4.899 6.505 8.011 1.00 0.00 H new ATOM 0 HB3 ARG A 4 -3.765 7.088 9.213 1.00 0.00 H new ATOM 0 HG2 ARG A 4 -4.446 9.505 8.387 1.00 0.00 H new ATOM 0 HG3 ARG A 4 -5.811 8.713 7.626 1.00 0.00 H new ATOM 0 HD2 ARG A 4 -5.116 8.690 10.603 1.00 0.00 H new ATOM 0 HD3 ARG A 4 -6.506 9.454 9.856 1.00 0.00 H new ATOM 0 HE ARG A 4 -7.247 7.063 9.143 1.00 0.00 H new ATOM 0 HH11 ARG A 4 -7.373 7.807 12.106 1.00 0.00 H new ATOM 0 HH12 ARG A 4 -6.766 6.330 12.862 1.00 0.00 H new ATOM 0 HH21 ARG A 4 -5.412 5.169 9.781 1.00 0.00 H new ATOM 0 HH22 ARG A 4 -5.611 4.776 11.492 1.00 0.00 H new ATOM 73 N LEU A 5 -2.340 9.754 7.453 1.00 0.00 N ATOM 74 CA LEU A 5 -1.394 10.820 7.881 1.00 0.00 C ATOM 75 C LEU A 5 -2.188 12.074 8.160 1.00 0.00 C ATOM 76 O LEU A 5 -3.354 12.131 7.835 1.00 0.00 O ATOM 77 CB LEU A 5 -0.373 11.161 6.779 1.00 0.00 C ATOM 78 CG LEU A 5 -1.041 11.577 5.454 1.00 0.00 C ATOM 79 CD1 LEU A 5 -0.038 12.317 4.601 1.00 0.00 C ATOM 80 CD2 LEU A 5 -1.513 10.366 4.687 1.00 0.00 C ATOM 0 H LEU A 5 -3.161 10.099 6.956 1.00 0.00 H new ATOM 0 HA LEU A 5 -0.859 10.460 8.760 1.00 0.00 H new ATOM 0 HB2 LEU A 5 0.272 11.969 7.125 1.00 0.00 H new ATOM 0 HB3 LEU A 5 0.267 10.296 6.602 1.00 0.00 H new ATOM 0 HG LEU A 5 -1.896 12.212 5.686 1.00 0.00 H new ATOM 0 HD11 LEU A 5 -0.507 12.613 3.663 1.00 0.00 H new ATOM 0 HD12 LEU A 5 0.305 13.205 5.131 1.00 0.00 H new ATOM 0 HD13 LEU A 5 0.812 11.667 4.393 1.00 0.00 H new ATOM 0 HD21 LEU A 5 -1.981 10.685 3.756 1.00 0.00 H new ATOM 0 HD22 LEU A 5 -0.662 9.722 4.464 1.00 0.00 H new ATOM 0 HD23 LEU A 5 -2.237 9.815 5.287 1.00 0.00 H new ATOM 92 N CYS A 6 -1.549 13.040 8.743 1.00 0.00 N ATOM 93 CA CYS A 6 -2.250 14.303 9.033 1.00 0.00 C ATOM 94 C CYS A 6 -1.311 15.371 8.534 1.00 0.00 C ATOM 95 O CYS A 6 -0.110 15.233 8.679 1.00 0.00 O ATOM 96 CB CYS A 6 -2.494 14.382 10.536 1.00 0.00 C ATOM 97 SG CYS A 6 -3.630 13.144 11.230 1.00 0.00 S ATOM 0 H CYS A 6 -0.571 13.006 9.030 1.00 0.00 H new ATOM 0 HA CYS A 6 -3.226 14.404 8.557 1.00 0.00 H new ATOM 0 HB2 CYS A 6 -1.534 14.290 11.044 1.00 0.00 H new ATOM 0 HB3 CYS A 6 -2.884 15.373 10.768 1.00 0.00 H new ATOM 102 N TYR A 7 -1.862 16.408 7.967 1.00 0.00 N ATOM 103 CA TYR A 7 -0.985 17.479 7.456 1.00 0.00 C ATOM 104 C TYR A 7 -1.050 18.513 8.566 1.00 0.00 C ATOM 105 O TYR A 7 -1.759 19.502 8.490 1.00 0.00 O ATOM 106 CB TYR A 7 -1.553 18.003 6.129 1.00 0.00 C ATOM 107 CG TYR A 7 -0.587 19.023 5.537 1.00 0.00 C ATOM 108 CD1 TYR A 7 0.469 18.613 4.748 1.00 0.00 C ATOM 109 CD2 TYR A 7 -0.760 20.370 5.790 1.00 0.00 C ATOM 110 CE1 TYR A 7 1.337 19.539 4.220 1.00 0.00 C ATOM 111 CE2 TYR A 7 0.108 21.288 5.261 1.00 0.00 C ATOM 112 CZ TYR A 7 1.153 20.878 4.478 1.00 0.00 C ATOM 113 OH TYR A 7 2.002 21.822 3.961 1.00 0.00 O ATOM 0 H TYR A 7 -2.864 16.553 7.840 1.00 0.00 H new ATOM 0 HA TYR A 7 0.040 17.177 7.239 1.00 0.00 H new ATOM 0 HB2 TYR A 7 -1.701 17.178 5.432 1.00 0.00 H new ATOM 0 HB3 TYR A 7 -2.528 18.461 6.293 1.00 0.00 H new ATOM 0 HD1 TYR A 7 0.614 17.562 4.545 1.00 0.00 H new ATOM 0 HD2 TYR A 7 -1.583 20.700 6.407 1.00 0.00 H new ATOM 0 HE1 TYR A 7 2.163 19.216 3.603 1.00 0.00 H new ATOM 0 HE2 TYR A 7 -0.033 22.340 5.463 1.00 0.00 H new ATOM 0 HH TYR A 7 1.714 22.713 4.249 1.00 0.00 H new ATOM 123 N LYS A 8 -0.282 18.164 9.568 1.00 0.00 N ATOM 124 CA LYS A 8 -0.080 18.921 10.848 1.00 0.00 C ATOM 125 C LYS A 8 -1.284 19.636 11.470 1.00 0.00 C ATOM 126 O LYS A 8 -1.129 20.365 12.428 1.00 0.00 O ATOM 127 CB LYS A 8 1.049 19.936 10.590 1.00 0.00 C ATOM 128 CG LYS A 8 2.381 19.189 10.280 1.00 0.00 C ATOM 129 CD LYS A 8 3.411 19.398 11.425 1.00 0.00 C ATOM 130 CE LYS A 8 2.889 18.801 12.759 1.00 0.00 C ATOM 131 NZ LYS A 8 3.882 19.062 13.852 1.00 0.00 N ATOM 0 H LYS A 8 0.263 17.302 9.544 1.00 0.00 H new ATOM 0 HA LYS A 8 0.148 18.163 11.597 1.00 0.00 H new ATOM 0 HB2 LYS A 8 0.783 20.583 9.754 1.00 0.00 H new ATOM 0 HB3 LYS A 8 1.177 20.578 11.461 1.00 0.00 H new ATOM 0 HG2 LYS A 8 2.185 18.125 10.151 1.00 0.00 H new ATOM 0 HG3 LYS A 8 2.797 19.552 9.340 1.00 0.00 H new ATOM 0 HD2 LYS A 8 4.357 18.928 11.158 1.00 0.00 H new ATOM 0 HD3 LYS A 8 3.608 20.462 11.551 1.00 0.00 H new ATOM 0 HE2 LYS A 8 1.927 19.244 13.015 1.00 0.00 H new ATOM 0 HE3 LYS A 8 2.727 17.729 12.650 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 3.529 18.661 14.744 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 4.791 18.619 13.608 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 4.015 20.088 13.962 1.00 0.00 H new ATOM 145 N GLN A 9 -2.438 19.409 10.920 1.00 0.00 N ATOM 146 CA GLN A 9 -3.681 20.033 11.421 1.00 0.00 C ATOM 147 C GLN A 9 -4.837 19.144 10.956 1.00 0.00 C ATOM 148 O GLN A 9 -5.724 18.824 11.714 1.00 0.00 O ATOM 149 CB GLN A 9 -3.797 21.474 10.836 1.00 0.00 C ATOM 150 CG GLN A 9 -4.384 22.427 11.905 1.00 0.00 C ATOM 151 CD GLN A 9 -5.822 22.027 12.255 1.00 0.00 C ATOM 152 OE1 GLN A 9 -6.721 22.166 11.453 1.00 0.00 O ATOM 153 NE2 GLN A 9 -6.093 21.528 13.422 1.00 0.00 N ATOM 0 H GLN A 9 -2.572 18.795 10.116 1.00 0.00 H new ATOM 0 HA GLN A 9 -3.693 20.117 12.508 1.00 0.00 H new ATOM 0 HB2 GLN A 9 -2.816 21.828 10.519 1.00 0.00 H new ATOM 0 HB3 GLN A 9 -4.434 21.467 9.952 1.00 0.00 H new ATOM 0 HG2 GLN A 9 -3.765 22.401 12.802 1.00 0.00 H new ATOM 0 HG3 GLN A 9 -4.366 23.452 11.535 1.00 0.00 H new ATOM 0 HE21 GLN A 9 -5.349 21.404 14.109 1.00 0.00 H new ATOM 0 HE22 GLN A 9 -7.050 21.260 13.652 1.00 0.00 H new ATOM 162 N ARG A 10 -4.789 18.766 9.706 1.00 0.00 N ATOM 163 CA ARG A 10 -5.831 17.911 9.110 1.00 0.00 C ATOM 164 C ARG A 10 -5.318 16.482 9.016 1.00 0.00 C ATOM 165 O ARG A 10 -4.133 16.283 9.133 1.00 0.00 O ATOM 166 CB ARG A 10 -6.082 18.472 7.752 1.00 0.00 C ATOM 167 CG ARG A 10 -5.014 17.987 6.740 1.00 0.00 C ATOM 168 CD ARG A 10 -4.839 18.950 5.572 1.00 0.00 C ATOM 169 NE ARG A 10 -4.182 20.182 6.113 1.00 0.00 N ATOM 170 CZ ARG A 10 -4.652 21.344 5.789 1.00 0.00 C ATOM 171 NH1 ARG A 10 -4.519 21.722 4.553 1.00 0.00 N ATOM 172 NH2 ARG A 10 -5.222 22.041 6.722 1.00 0.00 N ATOM 0 H ARG A 10 -4.043 19.028 9.062 1.00 0.00 H new ATOM 0 HA ARG A 10 -6.745 17.893 9.703 1.00 0.00 H new ATOM 0 HB2 ARG A 10 -7.073 18.174 7.410 1.00 0.00 H new ATOM 0 HB3 ARG A 10 -6.075 19.561 7.798 1.00 0.00 H new ATOM 0 HG2 ARG A 10 -4.060 17.866 7.253 1.00 0.00 H new ATOM 0 HG3 ARG A 10 -5.298 17.006 6.359 1.00 0.00 H new ATOM 0 HD2 ARG A 10 -4.228 18.500 4.789 1.00 0.00 H new ATOM 0 HD3 ARG A 10 -5.803 19.192 5.124 1.00 0.00 H new ATOM 0 HE ARG A 10 -3.373 20.107 6.730 1.00 0.00 H new ATOM 0 HH11 ARG A 10 -4.058 21.110 3.879 1.00 0.00 H new ATOM 0 HH12 ARG A 10 -4.876 22.630 4.256 1.00 0.00 H new ATOM 0 HH21 ARG A 10 -5.287 21.669 7.669 1.00 0.00 H new ATOM 0 HH22 ARG A 10 -5.605 22.962 6.509 1.00 0.00 H new ATOM 186 N CYS A 11 -6.209 15.566 8.787 1.00 0.00 N ATOM 187 CA CYS A 11 -5.880 14.130 8.657 1.00 0.00 C ATOM 188 C CYS A 11 -6.504 13.595 7.378 1.00 0.00 C ATOM 189 O CYS A 11 -7.663 13.827 7.092 1.00 0.00 O ATOM 190 CB CYS A 11 -6.378 13.444 9.881 1.00 0.00 C ATOM 191 SG CYS A 11 -5.487 13.941 11.381 1.00 0.00 S ATOM 0 H CYS A 11 -7.203 15.769 8.680 1.00 0.00 H new ATOM 0 HA CYS A 11 -4.807 13.954 8.581 1.00 0.00 H new ATOM 0 HB2 CYS A 11 -7.439 13.660 10.006 1.00 0.00 H new ATOM 0 HB3 CYS A 11 -6.286 12.366 9.750 1.00 0.00 H new ATOM 196 N VAL A 12 -5.684 12.896 6.649 1.00 0.00 N ATOM 197 CA VAL A 12 -6.048 12.287 5.368 1.00 0.00 C ATOM 198 C VAL A 12 -5.494 10.883 5.239 1.00 0.00 C ATOM 199 O VAL A 12 -4.761 10.384 6.074 1.00 0.00 O ATOM 200 CB VAL A 12 -5.477 13.147 4.239 1.00 0.00 C ATOM 201 CG1 VAL A 12 -6.351 14.359 4.035 1.00 0.00 C ATOM 202 CG2 VAL A 12 -4.044 13.523 4.545 1.00 0.00 C ATOM 0 H VAL A 12 -4.717 12.719 6.920 1.00 0.00 H new ATOM 0 HA VAL A 12 -7.135 12.231 5.311 1.00 0.00 H new ATOM 0 HB VAL A 12 -5.471 12.580 3.308 1.00 0.00 H new ATOM 0 HG11 VAL A 12 -5.943 14.971 3.230 1.00 0.00 H new ATOM 0 HG12 VAL A 12 -7.360 14.040 3.773 1.00 0.00 H new ATOM 0 HG13 VAL A 12 -6.383 14.943 4.955 1.00 0.00 H new ATOM 0 HG21 VAL A 12 -3.647 14.135 3.735 1.00 0.00 H new ATOM 0 HG22 VAL A 12 -4.007 14.087 5.477 1.00 0.00 H new ATOM 0 HG23 VAL A 12 -3.444 12.619 4.644 1.00 0.00 H new ATOM 212 N THR A 13 -5.881 10.320 4.136 1.00 0.00 N ATOM 213 CA THR A 13 -5.460 8.955 3.795 1.00 0.00 C ATOM 214 C THR A 13 -4.637 9.110 2.512 1.00 0.00 C ATOM 215 O THR A 13 -4.952 9.934 1.673 1.00 0.00 O ATOM 216 CB THR A 13 -6.712 8.141 3.561 1.00 0.00 C ATOM 217 OG1 THR A 13 -7.376 8.096 4.819 1.00 0.00 O ATOM 218 CG2 THR A 13 -6.396 6.700 3.252 1.00 0.00 C ATOM 0 H THR A 13 -6.485 10.765 3.445 1.00 0.00 H new ATOM 0 HA THR A 13 -4.874 8.456 4.566 1.00 0.00 H new ATOM 0 HB THR A 13 -7.275 8.584 2.739 1.00 0.00 H new ATOM 0 HG1 THR A 13 -8.204 7.579 4.733 1.00 0.00 H new ATOM 0 HG21 THR A 13 -7.324 6.151 3.091 1.00 0.00 H new ATOM 0 HG22 THR A 13 -5.782 6.647 2.353 1.00 0.00 H new ATOM 0 HG23 THR A 13 -5.854 6.259 4.088 1.00 0.00 H new ATOM 226 N TYR A 14 -3.608 8.312 2.427 1.00 0.00 N ATOM 227 CA TYR A 14 -2.693 8.296 1.267 1.00 0.00 C ATOM 228 C TYR A 14 -2.646 6.827 0.910 1.00 0.00 C ATOM 229 O TYR A 14 -2.446 5.999 1.782 1.00 0.00 O ATOM 230 CB TYR A 14 -1.320 8.793 1.703 1.00 0.00 C ATOM 231 CG TYR A 14 -0.965 10.226 1.218 1.00 0.00 C ATOM 232 CD1 TYR A 14 -1.807 11.313 1.417 1.00 0.00 C ATOM 233 CD2 TYR A 14 0.247 10.455 0.585 1.00 0.00 C ATOM 234 CE1 TYR A 14 -1.440 12.580 1.000 1.00 0.00 C ATOM 235 CE2 TYR A 14 0.606 11.723 0.170 1.00 0.00 C ATOM 236 CZ TYR A 14 -0.230 12.801 0.373 1.00 0.00 C ATOM 237 OH TYR A 14 0.123 14.077 -0.032 1.00 0.00 O ATOM 0 H TYR A 14 -3.360 7.641 3.154 1.00 0.00 H new ATOM 0 HA TYR A 14 -3.005 8.928 0.435 1.00 0.00 H new ATOM 0 HB2 TYR A 14 -1.269 8.769 2.792 1.00 0.00 H new ATOM 0 HB3 TYR A 14 -0.564 8.101 1.333 1.00 0.00 H new ATOM 0 HD1 TYR A 14 -2.760 11.167 1.903 1.00 0.00 H new ATOM 0 HD2 TYR A 14 0.921 9.629 0.414 1.00 0.00 H new ATOM 0 HE1 TYR A 14 -2.111 13.410 1.168 1.00 0.00 H new ATOM 0 HE2 TYR A 14 1.556 11.872 -0.321 1.00 0.00 H new ATOM 0 HH TYR A 14 1.007 14.053 -0.455 1.00 0.00 H new ATOM 247 N CYS A 15 -2.833 6.559 -0.348 1.00 0.00 N ATOM 248 CA CYS A 15 -2.803 5.165 -0.817 1.00 0.00 C ATOM 249 C CYS A 15 -1.792 5.112 -1.916 1.00 0.00 C ATOM 250 O CYS A 15 -1.892 5.818 -2.900 1.00 0.00 O ATOM 251 CB CYS A 15 -4.142 4.723 -1.379 1.00 0.00 C ATOM 252 SG CYS A 15 -5.535 4.597 -0.230 1.00 0.00 S ATOM 0 H CYS A 15 -3.006 7.257 -1.072 1.00 0.00 H new ATOM 0 HA CYS A 15 -2.563 4.506 0.018 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -4.421 5.420 -2.169 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -4.004 3.749 -1.847 1.00 0.00 H new ATOM 257 N ARG A 16 -0.848 4.268 -1.665 1.00 0.00 N ATOM 258 CA ARG A 16 0.253 4.035 -2.612 1.00 0.00 C ATOM 259 C ARG A 16 -0.378 3.090 -3.681 1.00 0.00 C ATOM 260 O ARG A 16 -1.543 2.744 -3.623 1.00 0.00 O ATOM 261 CB ARG A 16 1.376 3.368 -1.803 1.00 0.00 C ATOM 262 CG ARG A 16 2.252 4.342 -0.952 1.00 0.00 C ATOM 263 CD ARG A 16 3.364 4.996 -1.818 1.00 0.00 C ATOM 264 NE ARG A 16 4.348 5.683 -0.904 1.00 0.00 N ATOM 265 CZ ARG A 16 5.600 5.312 -0.889 1.00 0.00 C ATOM 266 NH1 ARG A 16 5.944 4.333 -0.103 1.00 0.00 N ATOM 267 NH2 ARG A 16 6.428 5.943 -1.665 1.00 0.00 N ATOM 0 H ARG A 16 -0.794 3.712 -0.812 1.00 0.00 H new ATOM 0 HA ARG A 16 0.675 4.916 -3.097 1.00 0.00 H new ATOM 0 HB2 ARG A 16 0.932 2.628 -1.137 1.00 0.00 H new ATOM 0 HB3 ARG A 16 2.026 2.828 -2.491 1.00 0.00 H new ATOM 0 HG2 ARG A 16 1.621 5.118 -0.518 1.00 0.00 H new ATOM 0 HG3 ARG A 16 2.705 3.798 -0.123 1.00 0.00 H new ATOM 0 HD2 ARG A 16 3.870 4.239 -2.418 1.00 0.00 H new ATOM 0 HD3 ARG A 16 2.929 5.714 -2.513 1.00 0.00 H new ATOM 0 HE ARG A 16 4.035 6.440 -0.296 1.00 0.00 H new ATOM 0 HH11 ARG A 16 5.243 3.877 0.480 1.00 0.00 H new ATOM 0 HH12 ARG A 16 6.915 4.022 -0.071 1.00 0.00 H new ATOM 0 HH21 ARG A 16 6.093 6.701 -2.260 1.00 0.00 H new ATOM 0 HH22 ARG A 16 7.414 5.681 -1.680 1.00 0.00 H new ATOM 281 N GLY A 17 0.416 2.707 -4.637 1.00 0.00 N ATOM 282 CA GLY A 17 -0.053 1.792 -5.736 1.00 0.00 C ATOM 283 C GLY A 17 0.032 2.443 -7.119 1.00 0.00 C ATOM 284 O GLY A 17 0.727 1.961 -7.987 1.00 0.00 O ATOM 0 H GLY A 17 1.393 2.990 -4.713 1.00 0.00 H new ATOM 0 HA2 GLY A 17 0.548 0.883 -5.729 1.00 0.00 H new ATOM 0 HA3 GLY A 17 -1.083 1.494 -5.541 1.00 0.00 H new ATOM 288 N ARG A 18 -0.696 3.514 -7.252 1.00 0.00 N ATOM 289 CA ARG A 18 -0.787 4.340 -8.508 1.00 0.00 C ATOM 290 C ARG A 18 0.210 4.031 -9.671 1.00 0.00 C ATOM 291 O ARG A 18 1.021 4.847 -10.056 1.00 0.00 O ATOM 292 CB ARG A 18 -0.661 5.827 -8.049 1.00 0.00 C ATOM 293 CG ARG A 18 -1.030 6.819 -9.177 1.00 0.00 C ATOM 294 CD ARG A 18 -2.499 6.628 -9.620 1.00 0.00 C ATOM 295 NE ARG A 18 -3.259 7.855 -9.245 1.00 0.00 N ATOM 296 CZ ARG A 18 -3.844 8.528 -10.182 1.00 0.00 C ATOM 297 NH1 ARG A 18 -5.052 8.177 -10.499 1.00 0.00 N ATOM 298 NH2 ARG A 18 -3.174 9.494 -10.731 1.00 0.00 N ATOM 0 H ARG A 18 -1.272 3.879 -6.494 1.00 0.00 H new ATOM 0 HA ARG A 18 -1.738 4.088 -8.977 1.00 0.00 H new ATOM 0 HB2 ARG A 18 -1.311 5.997 -7.191 1.00 0.00 H new ATOM 0 HB3 ARG A 18 0.360 6.018 -7.719 1.00 0.00 H new ATOM 0 HG2 ARG A 18 -0.880 7.842 -8.831 1.00 0.00 H new ATOM 0 HG3 ARG A 18 -0.367 6.670 -10.029 1.00 0.00 H new ATOM 0 HD2 ARG A 18 -2.553 6.460 -10.696 1.00 0.00 H new ATOM 0 HD3 ARG A 18 -2.931 5.751 -9.138 1.00 0.00 H new ATOM 0 HE ARG A 18 -3.316 8.157 -8.272 1.00 0.00 H new ATOM 0 HH11 ARG A 18 -5.501 7.399 -10.015 1.00 0.00 H new ATOM 0 HH12 ARG A 18 -5.553 8.679 -11.232 1.00 0.00 H new ATOM 0 HH21 ARG A 18 -2.224 9.697 -10.420 1.00 0.00 H new ATOM 0 HH22 ARG A 18 -3.597 10.050 -11.474 1.00 0.00 H new HETATM 312 N NH2 A 19 0.194 2.886 -10.283 1.00 0.00 N TER 315 NH2 A 19