USER MOD reduce.3.24.130724 H: found=0, std=0, add=171, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 171 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 Single : A 1 LEU N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 4 SER OG : rot -31:sc= 0.351 USER MOD Single : A 10 TYR OH : rot 180:sc= 0 USER MOD Single : A 15 LYS NZ :NH3+ -166:sc= 1.28 (180deg=1.11) USER MOD Single : A 17 THR OG1 : rot 117:sc= 1.27 USER MOD Single : A 20 ASN : amide:sc= -0.234 K(o=-0.23,f=-1.1) USER MOD Single : A 22 LYS NZ :NH3+ -173:sc= 0 (180deg=-0.0426) USER MOD ----------------------------------------------------------------- ATOM 1 N LEU A 1 5.193 0.432 5.579 1.00 0.00 N ATOM 2 CA LEU A 1 5.516 -0.218 4.292 1.00 0.00 C ATOM 3 C LEU A 1 4.500 -1.315 3.990 1.00 0.00 C ATOM 4 O LEU A 1 4.450 -2.337 4.679 1.00 0.00 O ATOM 5 CB LEU A 1 6.929 -0.806 4.348 1.00 0.00 C ATOM 6 CG LEU A 1 7.480 -1.338 3.023 1.00 0.00 C ATOM 7 CD1 LEU A 1 7.644 -0.214 2.014 1.00 0.00 C ATOM 8 CD2 LEU A 1 8.808 -2.039 3.253 1.00 0.00 C ATOM 0 H1 LEU A 1 5.891 1.178 5.776 1.00 0.00 H new ATOM 0 H2 LEU A 1 4.243 0.852 5.527 1.00 0.00 H new ATOM 0 H3 LEU A 1 5.218 -0.275 6.341 1.00 0.00 H new ATOM 0 HA LEU A 1 5.473 0.526 3.496 1.00 0.00 H new ATOM 0 HB2 LEU A 1 7.607 -0.038 4.720 1.00 0.00 H new ATOM 0 HB3 LEU A 1 6.936 -1.618 5.075 1.00 0.00 H new ATOM 0 HG LEU A 1 6.767 -2.056 2.618 1.00 0.00 H new ATOM 0 HD11 LEU A 1 8.037 -0.617 1.081 1.00 0.00 H new ATOM 0 HD12 LEU A 1 6.677 0.253 1.829 1.00 0.00 H new ATOM 0 HD13 LEU A 1 8.336 0.530 2.408 1.00 0.00 H new ATOM 0 HD21 LEU A 1 9.191 -2.414 2.304 1.00 0.00 H new ATOM 0 HD22 LEU A 1 9.522 -1.335 3.680 1.00 0.00 H new ATOM 0 HD23 LEU A 1 8.665 -2.872 3.941 1.00 0.00 H new ATOM 22 N CYS A 2 3.690 -1.097 2.965 1.00 0.00 N ATOM 23 CA CYS A 2 2.617 -2.019 2.621 1.00 0.00 C ATOM 24 C CYS A 2 3.136 -3.163 1.753 1.00 0.00 C ATOM 25 O CYS A 2 3.268 -3.028 0.535 1.00 0.00 O ATOM 26 CB CYS A 2 1.501 -1.264 1.897 1.00 0.00 C ATOM 27 SG CYS A 2 0.071 -2.291 1.446 1.00 0.00 S ATOM 0 H CYS A 2 3.756 -0.284 2.353 1.00 0.00 H new ATOM 0 HA CYS A 2 2.221 -2.450 3.540 1.00 0.00 H new ATOM 0 HB2 CYS A 2 1.160 -0.447 2.533 1.00 0.00 H new ATOM 0 HB3 CYS A 2 1.910 -0.815 0.992 1.00 0.00 H new ATOM 32 N LEU A 3 3.438 -4.283 2.393 1.00 0.00 N ATOM 33 CA LEU A 3 3.948 -5.453 1.691 1.00 0.00 C ATOM 34 C LEU A 3 2.933 -6.593 1.682 1.00 0.00 C ATOM 35 O LEU A 3 2.799 -7.299 0.684 1.00 0.00 O ATOM 36 CB LEU A 3 5.255 -5.925 2.328 1.00 0.00 C ATOM 37 CG LEU A 3 6.420 -4.940 2.229 1.00 0.00 C ATOM 38 CD1 LEU A 3 7.651 -5.494 2.926 1.00 0.00 C ATOM 39 CD2 LEU A 3 6.736 -4.623 0.771 1.00 0.00 C ATOM 0 H LEU A 3 3.339 -4.407 3.401 1.00 0.00 H new ATOM 0 HA LEU A 3 4.133 -5.161 0.657 1.00 0.00 H new ATOM 0 HB2 LEU A 3 5.071 -6.140 3.380 1.00 0.00 H new ATOM 0 HB3 LEU A 3 5.552 -6.863 1.858 1.00 0.00 H new ATOM 0 HG LEU A 3 6.126 -4.016 2.728 1.00 0.00 H new ATOM 0 HD11 LEU A 3 8.469 -4.778 2.844 1.00 0.00 H new ATOM 0 HD12 LEU A 3 7.426 -5.669 3.978 1.00 0.00 H new ATOM 0 HD13 LEU A 3 7.943 -6.433 2.457 1.00 0.00 H new ATOM 0 HD21 LEU A 3 7.568 -3.920 0.723 1.00 0.00 H new ATOM 0 HD22 LEU A 3 7.006 -5.541 0.249 1.00 0.00 H new ATOM 0 HD23 LEU A 3 5.860 -4.181 0.297 1.00 0.00 H new ATOM 51 N SER A 4 2.211 -6.762 2.787 1.00 0.00 N ATOM 52 CA SER A 4 1.234 -7.842 2.906 1.00 0.00 C ATOM 53 C SER A 4 -0.025 -7.539 2.093 1.00 0.00 C ATOM 54 O SER A 4 -0.916 -8.378 1.966 1.00 0.00 O ATOM 55 CB SER A 4 0.875 -8.063 4.379 1.00 0.00 C ATOM 56 OG SER A 4 -0.052 -9.127 4.539 1.00 0.00 O ATOM 0 H SER A 4 2.284 -6.166 3.612 1.00 0.00 H new ATOM 0 HA SER A 4 1.681 -8.752 2.506 1.00 0.00 H new ATOM 0 HB2 SER A 4 1.780 -8.281 4.946 1.00 0.00 H new ATOM 0 HB3 SER A 4 0.453 -7.147 4.792 1.00 0.00 H new ATOM 0 HG SER A 4 -0.634 -9.175 3.752 1.00 0.00 H new ATOM 62 N CYS A 5 -0.089 -6.341 1.542 1.00 0.00 N ATOM 63 CA CYS A 5 -1.226 -5.929 0.742 1.00 0.00 C ATOM 64 C CYS A 5 -0.778 -5.575 -0.666 1.00 0.00 C ATOM 65 O CYS A 5 0.412 -5.363 -0.911 1.00 0.00 O ATOM 66 CB CYS A 5 -1.927 -4.733 1.378 1.00 0.00 C ATOM 67 SG CYS A 5 -2.844 -5.110 2.907 1.00 0.00 S ATOM 0 H CYS A 5 0.639 -5.632 1.635 1.00 0.00 H new ATOM 0 HA CYS A 5 -1.929 -6.761 0.694 1.00 0.00 H new ATOM 0 HB2 CYS A 5 -1.183 -3.967 1.597 1.00 0.00 H new ATOM 0 HB3 CYS A 5 -2.619 -4.307 0.652 1.00 0.00 H new ATOM 72 N ARG A 6 -1.730 -5.519 -1.581 1.00 0.00 N ATOM 73 CA ARG A 6 -1.450 -5.179 -2.965 1.00 0.00 C ATOM 74 C ARG A 6 -2.244 -3.946 -3.367 1.00 0.00 C ATOM 75 O ARG A 6 -3.114 -3.492 -2.621 1.00 0.00 O ATOM 76 CB ARG A 6 -1.809 -6.346 -3.889 1.00 0.00 C ATOM 77 CG ARG A 6 -3.304 -6.628 -3.968 1.00 0.00 C ATOM 78 CD ARG A 6 -3.653 -7.515 -5.155 1.00 0.00 C ATOM 79 NE ARG A 6 -3.002 -8.822 -5.091 1.00 0.00 N ATOM 80 CZ ARG A 6 -2.998 -9.701 -6.097 1.00 0.00 C ATOM 81 NH1 ARG A 6 -3.617 -9.412 -7.239 1.00 0.00 N1+ ATOM 82 NH2 ARG A 6 -2.385 -10.871 -5.956 1.00 0.00 N ATOM 0 H ARG A 6 -2.714 -5.707 -1.387 1.00 0.00 H new ATOM 0 HA ARG A 6 -0.384 -4.971 -3.061 1.00 0.00 H new ATOM 0 HB2 ARG A 6 -1.435 -6.133 -4.890 1.00 0.00 H new ATOM 0 HB3 ARG A 6 -1.297 -7.243 -3.542 1.00 0.00 H new ATOM 0 HG2 ARG A 6 -3.632 -7.109 -3.047 1.00 0.00 H new ATOM 0 HG3 ARG A 6 -3.847 -5.686 -4.046 1.00 0.00 H new ATOM 0 HD2 ARG A 6 -4.733 -7.653 -5.195 1.00 0.00 H new ATOM 0 HD3 ARG A 6 -3.361 -7.013 -6.077 1.00 0.00 H new ATOM 0 HE ARG A 6 -2.523 -9.078 -4.228 1.00 0.00 H new ATOM 0 HH11 ARG A 6 -4.096 -8.518 -7.348 1.00 0.00 H new ATOM 0 HH12 ARG A 6 -3.613 -10.085 -8.006 1.00 0.00 H new ATOM 0 HH21 ARG A 6 -1.917 -11.099 -5.079 1.00 0.00 H new ATOM 0 HH22 ARG A 6 -2.383 -11.541 -6.725 1.00 0.00 H new ATOM 96 N GLY A 7 -1.945 -3.409 -4.536 1.00 0.00 N ATOM 97 CA GLY A 7 -2.722 -2.311 -5.058 1.00 0.00 C ATOM 98 C GLY A 7 -1.967 -1.002 -5.058 1.00 0.00 C ATOM 99 O GLY A 7 -1.265 -0.678 -4.100 1.00 0.00 O ATOM 0 H GLY A 7 -1.177 -3.715 -5.133 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -3.033 -2.545 -6.076 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -3.630 -2.201 -4.465 1.00 0.00 H new ATOM 103 N GLY A 8 -2.111 -0.258 -6.144 1.00 0.00 N ATOM 104 CA GLY A 8 -1.484 1.041 -6.245 1.00 0.00 C ATOM 105 C GLY A 8 -0.069 0.960 -6.769 1.00 0.00 C ATOM 106 O GLY A 8 0.437 -0.130 -7.051 1.00 0.00 O ATOM 0 H GLY A 8 -2.655 -0.534 -6.962 1.00 0.00 H new ATOM 0 HA2 GLY A 8 -2.076 1.677 -6.903 1.00 0.00 H new ATOM 0 HA3 GLY A 8 -1.478 1.516 -5.264 1.00 0.00 H new ATOM 110 N ASP A 9 0.569 2.109 -6.908 1.00 0.00 N ATOM 111 CA ASP A 9 1.950 2.166 -7.357 1.00 0.00 C ATOM 112 C ASP A 9 2.878 2.019 -6.166 1.00 0.00 C ATOM 113 O ASP A 9 2.415 1.918 -5.030 1.00 0.00 O ATOM 114 CB ASP A 9 2.238 3.485 -8.082 1.00 0.00 C ATOM 115 CG ASP A 9 2.363 4.660 -7.132 1.00 0.00 C ATOM 116 OD1 ASP A 9 3.501 5.113 -6.893 1.00 0.00 O ATOM 117 OD2 ASP A 9 1.330 5.128 -6.616 1.00 0.00 O1- ATOM 0 H ASP A 9 0.151 3.019 -6.716 1.00 0.00 H new ATOM 0 HA ASP A 9 2.120 1.348 -8.058 1.00 0.00 H new ATOM 0 HB2 ASP A 9 3.160 3.386 -8.654 1.00 0.00 H new ATOM 0 HB3 ASP A 9 1.439 3.684 -8.796 1.00 0.00 H new ATOM 122 N TYR A 10 4.176 2.025 -6.424 1.00 0.00 N ATOM 123 CA TYR A 10 5.168 1.859 -5.370 1.00 0.00 C ATOM 124 C TYR A 10 4.953 2.866 -4.249 1.00 0.00 C ATOM 125 O TYR A 10 4.874 2.493 -3.078 1.00 0.00 O ATOM 126 CB TYR A 10 6.578 2.018 -5.932 1.00 0.00 C ATOM 127 CG TYR A 10 7.655 1.906 -4.882 1.00 0.00 C ATOM 128 CD1 TYR A 10 8.213 3.039 -4.308 1.00 0.00 C ATOM 129 CD2 TYR A 10 8.111 0.666 -4.464 1.00 0.00 C ATOM 130 CE1 TYR A 10 9.197 2.940 -3.348 1.00 0.00 C ATOM 131 CE2 TYR A 10 9.094 0.556 -3.503 1.00 0.00 C ATOM 132 CZ TYR A 10 9.635 1.696 -2.949 1.00 0.00 C ATOM 133 OH TYR A 10 10.624 1.592 -2.000 1.00 0.00 O ATOM 0 H TYR A 10 4.570 2.143 -7.357 1.00 0.00 H new ATOM 0 HA TYR A 10 5.052 0.854 -4.964 1.00 0.00 H new ATOM 0 HB2 TYR A 10 6.745 1.259 -6.696 1.00 0.00 H new ATOM 0 HB3 TYR A 10 6.659 2.988 -6.423 1.00 0.00 H new ATOM 0 HD1 TYR A 10 7.871 4.015 -4.619 1.00 0.00 H new ATOM 0 HD2 TYR A 10 7.690 -0.229 -4.898 1.00 0.00 H new ATOM 0 HE1 TYR A 10 9.622 3.832 -2.911 1.00 0.00 H new ATOM 0 HE2 TYR A 10 9.438 -0.418 -3.186 1.00 0.00 H new ATOM 0 HH TYR A 10 10.816 0.646 -1.830 1.00 0.00 H new ATOM 143 N ASP A 11 4.834 4.134 -4.615 1.00 0.00 N ATOM 144 CA ASP A 11 4.698 5.191 -3.624 1.00 0.00 C ATOM 145 C ASP A 11 3.431 4.990 -2.808 1.00 0.00 C ATOM 146 O ASP A 11 3.407 5.236 -1.604 1.00 0.00 O ATOM 147 CB ASP A 11 4.683 6.571 -4.280 1.00 0.00 C ATOM 148 CG ASP A 11 4.599 7.689 -3.259 1.00 0.00 C ATOM 149 OD1 ASP A 11 5.634 8.010 -2.633 1.00 0.00 O ATOM 150 OD2 ASP A 11 3.503 8.255 -3.074 1.00 0.00 O1- ATOM 0 H ASP A 11 4.829 4.454 -5.583 1.00 0.00 H new ATOM 0 HA ASP A 11 5.563 5.140 -2.962 1.00 0.00 H new ATOM 0 HB2 ASP A 11 5.584 6.696 -4.880 1.00 0.00 H new ATOM 0 HB3 ASP A 11 3.835 6.639 -4.961 1.00 0.00 H new ATOM 155 N CYS A 12 2.393 4.492 -3.463 1.00 0.00 N ATOM 156 CA CYS A 12 1.128 4.226 -2.797 1.00 0.00 C ATOM 157 C CYS A 12 1.285 3.113 -1.765 1.00 0.00 C ATOM 158 O CYS A 12 0.549 3.050 -0.784 1.00 0.00 O ATOM 159 CB CYS A 12 0.061 3.843 -3.819 1.00 0.00 C ATOM 160 SG CYS A 12 -1.607 3.603 -3.116 1.00 0.00 S ATOM 0 H CYS A 12 2.403 4.264 -4.457 1.00 0.00 H new ATOM 0 HA CYS A 12 0.816 5.135 -2.283 1.00 0.00 H new ATOM 0 HB2 CYS A 12 0.012 4.619 -4.583 1.00 0.00 H new ATOM 0 HB3 CYS A 12 0.367 2.924 -4.318 1.00 0.00 H new ATOM 165 N ARG A 13 2.262 2.245 -1.980 1.00 0.00 N ATOM 166 CA ARG A 13 2.482 1.123 -1.084 1.00 0.00 C ATOM 167 C ARG A 13 3.471 1.498 0.014 1.00 0.00 C ATOM 168 O ARG A 13 3.413 0.968 1.120 1.00 0.00 O ATOM 169 CB ARG A 13 2.981 -0.091 -1.874 1.00 0.00 C ATOM 170 CG ARG A 13 2.123 -0.401 -3.088 1.00 0.00 C ATOM 171 CD ARG A 13 2.617 -1.619 -3.850 1.00 0.00 C ATOM 172 NE ARG A 13 2.314 -2.874 -3.165 1.00 0.00 N ATOM 173 CZ ARG A 13 2.333 -4.060 -3.771 1.00 0.00 C ATOM 174 NH1 ARG A 13 2.639 -4.138 -5.059 1.00 0.00 N1+ ATOM 175 NH2 ARG A 13 2.035 -5.167 -3.098 1.00 0.00 N ATOM 0 H ARG A 13 2.912 2.297 -2.764 1.00 0.00 H new ATOM 0 HA ARG A 13 1.536 0.863 -0.610 1.00 0.00 H new ATOM 0 HB2 ARG A 13 4.006 0.089 -2.197 1.00 0.00 H new ATOM 0 HB3 ARG A 13 3.001 -0.961 -1.218 1.00 0.00 H new ATOM 0 HG2 ARG A 13 1.094 -0.568 -2.769 1.00 0.00 H new ATOM 0 HG3 ARG A 13 2.115 0.462 -3.754 1.00 0.00 H new ATOM 0 HD2 ARG A 13 2.163 -1.632 -4.841 1.00 0.00 H new ATOM 0 HD3 ARG A 13 3.694 -1.540 -3.995 1.00 0.00 H new ATOM 0 HE ARG A 13 2.076 -2.840 -2.174 1.00 0.00 H new ATOM 0 HH11 ARG A 13 2.859 -3.291 -5.583 1.00 0.00 H new ATOM 0 HH12 ARG A 13 2.654 -5.045 -5.526 1.00 0.00 H new ATOM 0 HH21 ARG A 13 1.789 -5.112 -2.110 1.00 0.00 H new ATOM 0 HH22 ARG A 13 2.052 -6.071 -3.570 1.00 0.00 H new ATOM 189 N VAL A 14 4.364 2.432 -0.282 1.00 0.00 N ATOM 190 CA VAL A 14 5.349 2.862 0.697 1.00 0.00 C ATOM 191 C VAL A 14 4.761 3.931 1.623 1.00 0.00 C ATOM 192 O VAL A 14 5.218 4.117 2.751 1.00 0.00 O ATOM 193 CB VAL A 14 6.640 3.381 0.017 1.00 0.00 C ATOM 194 CG1 VAL A 14 6.439 4.761 -0.587 1.00 0.00 C ATOM 195 CG2 VAL A 14 7.799 3.390 0.998 1.00 0.00 C ATOM 0 H VAL A 14 4.426 2.903 -1.185 1.00 0.00 H new ATOM 0 HA VAL A 14 5.618 1.992 1.296 1.00 0.00 H new ATOM 0 HB VAL A 14 6.880 2.696 -0.797 1.00 0.00 H new ATOM 0 HG11 VAL A 14 7.366 5.092 -1.055 1.00 0.00 H new ATOM 0 HG12 VAL A 14 5.649 4.718 -1.337 1.00 0.00 H new ATOM 0 HG13 VAL A 14 6.157 5.464 0.197 1.00 0.00 H new ATOM 0 HG21 VAL A 14 8.695 3.758 0.499 1.00 0.00 H new ATOM 0 HG22 VAL A 14 7.559 4.041 1.839 1.00 0.00 H new ATOM 0 HG23 VAL A 14 7.976 2.378 1.361 1.00 0.00 H new ATOM 205 N LYS A 15 3.737 4.626 1.143 1.00 0.00 N ATOM 206 CA LYS A 15 3.056 5.639 1.941 1.00 0.00 C ATOM 207 C LYS A 15 1.741 5.099 2.487 1.00 0.00 C ATOM 208 O LYS A 15 1.138 5.691 3.385 1.00 0.00 O ATOM 209 CB LYS A 15 2.755 6.881 1.097 1.00 0.00 C ATOM 210 CG LYS A 15 3.971 7.537 0.465 1.00 0.00 C ATOM 211 CD LYS A 15 4.908 8.129 1.504 1.00 0.00 C ATOM 212 CE LYS A 15 5.895 9.105 0.875 1.00 0.00 C ATOM 213 NZ LYS A 15 6.667 8.496 -0.240 1.00 0.00 N1+ ATOM 0 H LYS A 15 3.359 4.507 0.203 1.00 0.00 H new ATOM 0 HA LYS A 15 3.717 5.905 2.766 1.00 0.00 H new ATOM 0 HB2 LYS A 15 2.058 6.604 0.306 1.00 0.00 H new ATOM 0 HB3 LYS A 15 2.250 7.615 1.725 1.00 0.00 H new ATOM 0 HG2 LYS A 15 4.510 6.801 -0.131 1.00 0.00 H new ATOM 0 HG3 LYS A 15 3.645 8.322 -0.217 1.00 0.00 H new ATOM 0 HD2 LYS A 15 4.326 8.642 2.270 1.00 0.00 H new ATOM 0 HD3 LYS A 15 5.454 7.328 2.001 1.00 0.00 H new ATOM 0 HE2 LYS A 15 5.354 9.976 0.505 1.00 0.00 H new ATOM 0 HE3 LYS A 15 6.586 9.461 1.639 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 7.476 9.106 -0.476 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 7.012 7.558 0.048 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 6.053 8.398 -1.074 1.00 0.00 H new ATOM 227 N GLY A 16 1.300 3.977 1.942 1.00 0.00 N ATOM 228 CA GLY A 16 -0.027 3.483 2.235 1.00 0.00 C ATOM 229 C GLY A 16 -0.057 2.413 3.298 1.00 0.00 C ATOM 230 O GLY A 16 0.955 1.776 3.590 1.00 0.00 O ATOM 0 H GLY A 16 1.840 3.398 1.299 1.00 0.00 H new ATOM 0 HA2 GLY A 16 -0.653 4.317 2.554 1.00 0.00 H new ATOM 0 HA3 GLY A 16 -0.467 3.086 1.320 1.00 0.00 H new ATOM 234 N THR A 17 -1.236 2.213 3.862 1.00 0.00 N ATOM 235 CA THR A 17 -1.449 1.222 4.896 1.00 0.00 C ATOM 236 C THR A 17 -2.007 -0.066 4.309 1.00 0.00 C ATOM 237 O THR A 17 -2.775 -0.046 3.348 1.00 0.00 O ATOM 238 CB THR A 17 -2.410 1.759 5.973 1.00 0.00 C ATOM 239 OG1 THR A 17 -3.357 2.669 5.384 1.00 0.00 O ATOM 240 CG2 THR A 17 -1.639 2.459 7.081 1.00 0.00 C ATOM 0 H THR A 17 -2.075 2.737 3.612 1.00 0.00 H new ATOM 0 HA THR A 17 -0.483 1.008 5.354 1.00 0.00 H new ATOM 0 HB THR A 17 -2.947 0.914 6.404 1.00 0.00 H new ATOM 0 HG1 THR A 17 -4.262 2.305 5.478 1.00 0.00 H new ATOM 0 HG21 THR A 17 -2.337 2.831 7.831 1.00 0.00 H new ATOM 0 HG22 THR A 17 -0.949 1.755 7.545 1.00 0.00 H new ATOM 0 HG23 THR A 17 -1.078 3.294 6.662 1.00 0.00 H new ATOM 248 N CYS A 18 -1.603 -1.182 4.885 1.00 0.00 N ATOM 249 CA CYS A 18 -2.056 -2.488 4.433 1.00 0.00 C ATOM 250 C CYS A 18 -3.409 -2.809 5.057 1.00 0.00 C ATOM 251 O CYS A 18 -3.490 -3.312 6.180 1.00 0.00 O ATOM 252 CB CYS A 18 -1.014 -3.544 4.810 1.00 0.00 C ATOM 253 SG CYS A 18 -1.420 -5.264 4.344 1.00 0.00 S ATOM 0 H CYS A 18 -0.957 -1.212 5.673 1.00 0.00 H new ATOM 0 HA CYS A 18 -2.173 -2.485 3.349 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -0.066 -3.275 4.343 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -0.860 -3.506 5.888 1.00 0.00 H new ATOM 258 N GLU A 19 -4.469 -2.504 4.329 1.00 0.00 N ATOM 259 CA GLU A 19 -5.815 -2.697 4.831 1.00 0.00 C ATOM 260 C GLU A 19 -6.604 -3.640 3.938 1.00 0.00 C ATOM 261 O GLU A 19 -6.882 -3.328 2.778 1.00 0.00 O ATOM 262 CB GLU A 19 -6.532 -1.354 4.940 1.00 0.00 C ATOM 263 CG GLU A 19 -5.910 -0.412 5.960 1.00 0.00 C ATOM 264 CD GLU A 19 -6.572 0.950 5.984 1.00 0.00 C ATOM 265 OE1 GLU A 19 -5.958 1.922 5.500 1.00 0.00 O ATOM 266 OE2 GLU A 19 -7.714 1.055 6.491 1.00 0.00 O1- ATOM 0 H GLU A 19 -4.421 -2.120 3.385 1.00 0.00 H new ATOM 0 HA GLU A 19 -5.746 -3.148 5.821 1.00 0.00 H new ATOM 0 HB2 GLU A 19 -6.530 -0.870 3.963 1.00 0.00 H new ATOM 0 HB3 GLU A 19 -7.574 -1.529 5.207 1.00 0.00 H new ATOM 0 HG2 GLU A 19 -5.978 -0.861 6.951 1.00 0.00 H new ATOM 0 HG3 GLU A 19 -4.850 -0.291 5.737 1.00 0.00 H new ATOM 273 N ASN A 20 -6.935 -4.802 4.490 1.00 0.00 N ATOM 274 CA ASN A 20 -7.783 -5.791 3.822 1.00 0.00 C ATOM 275 C ASN A 20 -7.202 -6.201 2.469 1.00 0.00 C ATOM 276 O ASN A 20 -7.925 -6.398 1.492 1.00 0.00 O ATOM 277 CB ASN A 20 -9.203 -5.239 3.657 1.00 0.00 C ATOM 278 CG ASN A 20 -10.220 -6.303 3.285 1.00 0.00 C ATOM 279 OD1 ASN A 20 -10.108 -7.466 3.684 1.00 0.00 O ATOM 280 ND2 ASN A 20 -11.223 -5.914 2.516 1.00 0.00 N ATOM 0 H ASN A 20 -6.623 -5.089 5.418 1.00 0.00 H new ATOM 0 HA ASN A 20 -7.821 -6.684 4.446 1.00 0.00 H new ATOM 0 HB2 ASN A 20 -9.510 -4.762 4.587 1.00 0.00 H new ATOM 0 HB3 ASN A 20 -9.198 -4.466 2.889 1.00 0.00 H new ATOM 0 HD21 ASN A 20 -11.938 -6.584 2.233 1.00 0.00 H new ATOM 0 HD22 ASN A 20 -11.282 -4.944 2.206 1.00 0.00 H new ATOM 287 N GLY A 21 -5.884 -6.316 2.417 1.00 0.00 N ATOM 288 CA GLY A 21 -5.227 -6.749 1.203 1.00 0.00 C ATOM 289 C GLY A 21 -4.997 -5.623 0.213 1.00 0.00 C ATOM 290 O GLY A 21 -4.520 -5.859 -0.898 1.00 0.00 O ATOM 0 H GLY A 21 -5.257 -6.117 3.196 1.00 0.00 H new ATOM 0 HA2 GLY A 21 -4.269 -7.201 1.458 1.00 0.00 H new ATOM 0 HA3 GLY A 21 -5.829 -7.524 0.728 1.00 0.00 H new ATOM 294 N LYS A 22 -5.320 -4.400 0.604 1.00 0.00 N ATOM 295 CA LYS A 22 -5.130 -3.263 -0.276 1.00 0.00 C ATOM 296 C LYS A 22 -4.226 -2.227 0.369 1.00 0.00 C ATOM 297 O LYS A 22 -4.381 -1.898 1.546 1.00 0.00 O ATOM 298 CB LYS A 22 -6.475 -2.622 -0.628 1.00 0.00 C ATOM 299 CG LYS A 22 -6.378 -1.547 -1.703 1.00 0.00 C ATOM 300 CD LYS A 22 -7.731 -0.919 -1.992 1.00 0.00 C ATOM 301 CE LYS A 22 -7.659 0.061 -3.158 1.00 0.00 C ATOM 302 NZ LYS A 22 -6.770 1.217 -2.865 1.00 0.00 N1+ ATOM 0 H LYS A 22 -5.712 -4.173 1.518 1.00 0.00 H new ATOM 0 HA LYS A 22 -4.658 -3.624 -1.190 1.00 0.00 H new ATOM 0 HB2 LYS A 22 -7.161 -3.399 -0.965 1.00 0.00 H new ATOM 0 HB3 LYS A 22 -6.906 -2.185 0.273 1.00 0.00 H new ATOM 0 HG2 LYS A 22 -5.679 -0.774 -1.383 1.00 0.00 H new ATOM 0 HG3 LYS A 22 -5.976 -1.982 -2.618 1.00 0.00 H new ATOM 0 HD2 LYS A 22 -8.455 -1.702 -2.218 1.00 0.00 H new ATOM 0 HD3 LYS A 22 -8.089 -0.401 -1.102 1.00 0.00 H new ATOM 0 HE2 LYS A 22 -7.297 -0.458 -4.045 1.00 0.00 H new ATOM 0 HE3 LYS A 22 -8.661 0.424 -3.388 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 -6.843 1.914 -3.633 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 -7.058 1.658 -1.968 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 -5.786 0.888 -2.788 1.00 0.00 H new ATOM 316 N CYS A 23 -3.268 -1.740 -0.399 1.00 0.00 N ATOM 317 CA CYS A 23 -2.428 -0.643 0.037 1.00 0.00 C ATOM 318 C CYS A 23 -3.185 0.668 -0.110 1.00 0.00 C ATOM 319 O CYS A 23 -3.344 1.191 -1.214 1.00 0.00 O ATOM 320 CB CYS A 23 -1.132 -0.599 -0.770 1.00 0.00 C ATOM 321 SG CYS A 23 -0.080 -2.075 -0.568 1.00 0.00 S ATOM 0 H CYS A 23 -3.053 -2.090 -1.333 1.00 0.00 H new ATOM 0 HA CYS A 23 -2.169 -0.794 1.085 1.00 0.00 H new ATOM 0 HB2 CYS A 23 -1.377 -0.482 -1.826 1.00 0.00 H new ATOM 0 HB3 CYS A 23 -0.563 0.283 -0.476 1.00 0.00 H new ATOM 326 N VAL A 24 -3.679 1.174 1.004 1.00 0.00 N ATOM 327 CA VAL A 24 -4.460 2.396 1.007 1.00 0.00 C ATOM 328 C VAL A 24 -3.561 3.587 1.293 1.00 0.00 C ATOM 329 O VAL A 24 -3.104 3.777 2.419 1.00 0.00 O ATOM 330 CB VAL A 24 -5.589 2.339 2.055 1.00 0.00 C ATOM 331 CG1 VAL A 24 -6.453 3.589 1.986 1.00 0.00 C ATOM 332 CG2 VAL A 24 -6.439 1.090 1.861 1.00 0.00 C ATOM 0 H VAL A 24 -3.552 0.754 1.925 1.00 0.00 H new ATOM 0 HA VAL A 24 -4.913 2.505 0.021 1.00 0.00 H new ATOM 0 HB VAL A 24 -5.132 2.294 3.044 1.00 0.00 H new ATOM 0 HG11 VAL A 24 -7.243 3.527 2.734 1.00 0.00 H new ATOM 0 HG12 VAL A 24 -5.838 4.468 2.180 1.00 0.00 H new ATOM 0 HG13 VAL A 24 -6.898 3.669 0.994 1.00 0.00 H new ATOM 0 HG21 VAL A 24 -7.230 1.068 2.610 1.00 0.00 H new ATOM 0 HG22 VAL A 24 -6.882 1.103 0.865 1.00 0.00 H new ATOM 0 HG23 VAL A 24 -5.813 0.204 1.968 1.00 0.00 H new ATOM 342 N CYS A 25 -3.296 4.373 0.267 1.00 0.00 N ATOM 343 CA CYS A 25 -2.411 5.518 0.393 1.00 0.00 C ATOM 344 C CYS A 25 -3.207 6.816 0.412 1.00 0.00 C ATOM 345 O CYS A 25 -3.145 7.619 -0.519 1.00 0.00 O ATOM 346 CB CYS A 25 -1.391 5.520 -0.747 1.00 0.00 C ATOM 347 SG CYS A 25 -2.129 5.438 -2.416 1.00 0.00 S ATOM 0 H CYS A 25 -3.682 4.240 -0.668 1.00 0.00 H new ATOM 0 HA CYS A 25 -1.874 5.442 1.339 1.00 0.00 H new ATOM 0 HB2 CYS A 25 -0.784 6.423 -0.675 1.00 0.00 H new ATOM 0 HB3 CYS A 25 -0.718 4.672 -0.618 1.00 0.00 H new