USER MOD reduce.3.24.130724 H: found=0, std=0, add=108, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 107 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 9 ASP CG :(NH2R) USER MOD NoAdj-H: A 1 CYS H2 : A 1 CYS N : A 9 ASP CG :(NH2R) USER MOD Single : A 1 CYS N :NH3+ -175:sc= 0 (180deg=-0.0142) USER MOD Single : A 6 SER OG : rot -48:sc= 0.689 USER MOD Single : A 7 CYS SG : rot -14:sc= 0.193 USER MOD Single : A 8 ASN : amide:sc=-0.00392 K(o=-0.0039,f=-1.4) USER MOD Single : A 15 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 1 -2.893 5.586 -2.873 1.00 0.00 N ATOM 2 CA CYS A 1 -4.174 6.357 -2.922 1.00 0.00 C ATOM 3 C CYS A 1 -5.528 5.628 -3.258 1.00 0.00 C ATOM 4 O CYS A 1 -6.561 6.298 -3.323 1.00 0.00 O ATOM 5 CB CYS A 1 -3.864 7.558 -3.863 1.00 0.00 C ATOM 6 SG CYS A 1 -4.980 8.957 -3.621 1.00 0.00 S ATOM 0 H3 CYS A 1 -2.124 6.210 -2.556 1.00 0.00 H new ATOM 0 HA CYS A 1 -4.429 6.627 -1.897 1.00 0.00 H new ATOM 0 HB2 CYS A 1 -2.838 7.887 -3.696 1.00 0.00 H new ATOM 0 HB3 CYS A 1 -3.928 7.225 -4.899 1.00 0.00 H new ATOM 11 N LEU A 2 -5.574 4.295 -3.436 1.00 0.00 N ATOM 12 CA LEU A 2 -6.829 3.532 -3.733 1.00 0.00 C ATOM 13 C LEU A 2 -7.468 2.827 -2.473 1.00 0.00 C ATOM 14 O LEU A 2 -6.941 2.899 -1.361 1.00 0.00 O ATOM 15 CB LEU A 2 -6.528 2.645 -4.996 1.00 0.00 C ATOM 16 CG LEU A 2 -6.249 1.121 -4.871 1.00 0.00 C ATOM 17 CD1 LEU A 2 -5.980 0.536 -6.262 1.00 0.00 C ATOM 18 CD2 LEU A 2 -5.062 0.773 -3.973 1.00 0.00 C ATOM 0 H LEU A 2 -4.746 3.702 -3.380 1.00 0.00 H new ATOM 0 HA LEU A 2 -7.655 4.196 -3.988 1.00 0.00 H new ATOM 0 HB2 LEU A 2 -7.376 2.757 -5.671 1.00 0.00 H new ATOM 0 HB3 LEU A 2 -5.664 3.085 -5.494 1.00 0.00 H new ATOM 0 HG LEU A 2 -7.139 0.693 -4.410 1.00 0.00 H new ATOM 0 HD11 LEU A 2 -5.784 -0.533 -6.176 1.00 0.00 H new ATOM 0 HD12 LEU A 2 -6.851 0.695 -6.898 1.00 0.00 H new ATOM 0 HD13 LEU A 2 -5.114 1.029 -6.703 1.00 0.00 H new ATOM 0 HD21 LEU A 2 -4.936 -0.309 -3.940 1.00 0.00 H new ATOM 0 HD22 LEU A 2 -4.157 1.232 -4.372 1.00 0.00 H new ATOM 0 HD23 LEU A 2 -5.245 1.148 -2.966 1.00 0.00 H new ATOM 30 N GLY A 3 -8.604 2.125 -2.641 1.00 0.00 N ATOM 31 CA GLY A 3 -9.254 1.347 -1.534 1.00 0.00 C ATOM 32 C GLY A 3 -9.506 -0.154 -1.796 1.00 0.00 C ATOM 33 O GLY A 3 -10.639 -0.623 -1.713 1.00 0.00 O ATOM 0 H GLY A 3 -9.103 2.072 -3.529 1.00 0.00 H new ATOM 0 HA2 GLY A 3 -8.631 1.437 -0.644 1.00 0.00 H new ATOM 0 HA3 GLY A 3 -10.210 1.817 -1.303 1.00 0.00 H new ATOM 37 N ILE A 4 -8.430 -0.894 -2.083 1.00 0.00 N ATOM 38 CA ILE A 4 -8.453 -2.378 -2.286 1.00 0.00 C ATOM 39 C ILE A 4 -7.306 -3.039 -1.437 1.00 0.00 C ATOM 40 O ILE A 4 -7.570 -3.971 -0.676 1.00 0.00 O ATOM 41 CB ILE A 4 -8.426 -2.781 -3.813 1.00 0.00 C ATOM 42 CG1 ILE A 4 -9.642 -2.279 -4.654 1.00 0.00 C ATOM 43 CG2 ILE A 4 -8.344 -4.314 -4.010 1.00 0.00 C ATOM 44 CD1 ILE A 4 -9.409 -0.919 -5.328 1.00 0.00 C ATOM 0 H ILE A 4 -7.499 -0.491 -2.186 1.00 0.00 H new ATOM 0 HA ILE A 4 -9.403 -2.771 -1.923 1.00 0.00 H new ATOM 0 HB ILE A 4 -7.528 -2.281 -4.177 1.00 0.00 H new ATOM 0 HG12 ILE A 4 -9.872 -3.019 -5.420 1.00 0.00 H new ATOM 0 HG13 ILE A 4 -10.516 -2.208 -4.006 1.00 0.00 H new ATOM 0 HG21 ILE A 4 -8.328 -4.544 -5.075 1.00 0.00 H new ATOM 0 HG22 ILE A 4 -7.435 -4.693 -3.543 1.00 0.00 H new ATOM 0 HG23 ILE A 4 -9.212 -4.787 -3.550 1.00 0.00 H new ATOM 0 HD11 ILE A 4 -10.297 -0.637 -5.894 1.00 0.00 H new ATOM 0 HD12 ILE A 4 -9.209 -0.165 -4.567 1.00 0.00 H new ATOM 0 HD13 ILE A 4 -8.556 -0.989 -6.003 1.00 0.00 H new ATOM 56 N GLY A 5 -6.037 -2.607 -1.601 1.00 0.00 N ATOM 57 CA GLY A 5 -4.880 -3.209 -0.872 1.00 0.00 C ATOM 58 C GLY A 5 -4.735 -2.964 0.651 1.00 0.00 C ATOM 59 O GLY A 5 -5.550 -2.296 1.286 1.00 0.00 O ATOM 0 H GLY A 5 -5.779 -1.845 -2.229 1.00 0.00 H new ATOM 0 HA2 GLY A 5 -4.919 -4.287 -1.028 1.00 0.00 H new ATOM 0 HA3 GLY A 5 -3.969 -2.850 -1.350 1.00 0.00 H new ATOM 63 N SER A 6 -3.671 -3.536 1.236 1.00 0.00 N ATOM 64 CA SER A 6 -3.431 -3.477 2.720 1.00 0.00 C ATOM 65 C SER A 6 -2.075 -2.817 3.179 1.00 0.00 C ATOM 66 O SER A 6 -1.410 -3.300 4.102 1.00 0.00 O ATOM 67 CB SER A 6 -3.630 -4.925 3.241 1.00 0.00 C ATOM 68 OG SER A 6 -3.473 -4.986 4.660 1.00 0.00 O ATOM 0 H SER A 6 -2.954 -4.048 0.721 1.00 0.00 H new ATOM 0 HA SER A 6 -4.145 -2.786 3.168 1.00 0.00 H new ATOM 0 HB2 SER A 6 -4.623 -5.281 2.966 1.00 0.00 H new ATOM 0 HB3 SER A 6 -2.910 -5.589 2.763 1.00 0.00 H new ATOM 0 HG SER A 6 -2.658 -4.507 4.920 1.00 0.00 H new ATOM 74 N CYS A 7 -1.690 -1.683 2.576 1.00 0.00 N ATOM 75 CA CYS A 7 -0.462 -0.911 2.932 1.00 0.00 C ATOM 76 C CYS A 7 -0.550 0.526 2.336 1.00 0.00 C ATOM 77 O CYS A 7 -1.018 0.695 1.213 1.00 0.00 O ATOM 78 CB CYS A 7 0.809 -1.645 2.448 1.00 0.00 C ATOM 79 SG CYS A 7 0.749 -1.996 0.678 1.00 0.00 S ATOM 0 H CYS A 7 -2.221 -1.260 1.815 1.00 0.00 H new ATOM 0 HA CYS A 7 -0.397 -0.830 4.017 1.00 0.00 H new ATOM 0 HB2 CYS A 7 1.686 -1.036 2.668 1.00 0.00 H new ATOM 0 HB3 CYS A 7 0.922 -2.578 3.000 1.00 0.00 H new ATOM 0 HG CYS A 7 -0.465 -1.831 0.244 1.00 0.00 H new ATOM 84 N ASN A 8 -0.125 1.573 3.060 1.00 0.00 N ATOM 85 CA ASN A 8 -0.294 2.990 2.603 1.00 0.00 C ATOM 86 C ASN A 8 0.468 3.393 1.282 1.00 0.00 C ATOM 87 O ASN A 8 1.634 3.028 1.084 1.00 0.00 O ATOM 88 CB ASN A 8 0.041 3.889 3.823 1.00 0.00 C ATOM 89 CG ASN A 8 -0.255 5.383 3.665 1.00 0.00 C ATOM 90 OD1 ASN A 8 0.641 6.199 3.507 1.00 0.00 O ATOM 91 ND2 ASN A 8 -1.493 5.802 3.689 1.00 0.00 N ATOM 0 H ASN A 8 0.339 1.481 3.964 1.00 0.00 H new ATOM 0 HA ASN A 8 -1.326 3.131 2.281 1.00 0.00 H new ATOM 0 HB2 ASN A 8 -0.516 3.519 4.684 1.00 0.00 H new ATOM 0 HB3 ASN A 8 1.100 3.772 4.054 1.00 0.00 H new ATOM 0 HD21 ASN A 8 -1.698 6.795 3.577 1.00 0.00 H new ATOM 0 HD22 ASN A 8 -2.254 5.136 3.820 1.00 0.00 H new ATOM 98 N ASP A 9 -0.227 4.160 0.413 1.00 0.00 N ATOM 99 CA ASP A 9 0.321 4.637 -0.887 1.00 0.00 C ATOM 100 C ASP A 9 1.238 5.888 -0.745 1.00 0.00 C ATOM 101 O ASP A 9 2.461 5.721 -0.765 1.00 0.00 O ATOM 102 CB ASP A 9 -0.766 4.727 -2.009 1.00 0.00 C ATOM 103 CG ASP A 9 -2.073 5.541 -1.804 1.00 0.00 C ATOM 104 OD1 ASP A 9 -2.320 6.100 -0.732 1.00 0.00 O ATOM 0 H ASP A 9 -1.183 4.468 0.588 1.00 0.00 H new ATOM 0 HA ASP A 9 1.001 3.862 -1.241 1.00 0.00 H new ATOM 0 HB2 ASP A 9 -0.276 5.131 -2.895 1.00 0.00 H new ATOM 0 HB3 ASP A 9 -1.062 3.705 -2.247 1.00 0.00 H new ATOM 109 N PHE A 10 0.676 7.111 -0.635 1.00 0.00 N ATOM 110 CA PHE A 10 1.477 8.377 -0.639 1.00 0.00 C ATOM 111 C PHE A 10 1.308 9.265 0.647 1.00 0.00 C ATOM 112 O PHE A 10 0.982 10.451 0.567 1.00 0.00 O ATOM 113 CB PHE A 10 1.134 9.091 -1.988 1.00 0.00 C ATOM 114 CG PHE A 10 2.196 10.088 -2.465 1.00 0.00 C ATOM 115 CD1 PHE A 10 3.348 9.624 -3.109 1.00 0.00 C ATOM 116 CD2 PHE A 10 2.024 11.461 -2.265 1.00 0.00 C ATOM 117 CE1 PHE A 10 4.318 10.525 -3.546 1.00 0.00 C ATOM 118 CE2 PHE A 10 2.995 12.360 -2.702 1.00 0.00 C ATOM 119 CZ PHE A 10 4.141 11.891 -3.342 1.00 0.00 C ATOM 0 H PHE A 10 -0.329 7.259 -0.542 1.00 0.00 H new ATOM 0 HA PHE A 10 2.544 8.159 -0.588 1.00 0.00 H new ATOM 0 HB2 PHE A 10 0.991 8.334 -2.759 1.00 0.00 H new ATOM 0 HB3 PHE A 10 0.185 9.615 -1.876 1.00 0.00 H new ATOM 0 HD1 PHE A 10 3.486 8.565 -3.268 1.00 0.00 H new ATOM 0 HD2 PHE A 10 1.136 11.826 -1.770 1.00 0.00 H new ATOM 0 HE1 PHE A 10 5.206 10.164 -4.043 1.00 0.00 H new ATOM 0 HE2 PHE A 10 2.860 13.420 -2.545 1.00 0.00 H new ATOM 0 HZ PHE A 10 4.893 12.588 -3.680 1.00 0.00 H new ATOM 129 N ALA A 11 1.557 8.696 1.846 1.00 0.00 N ATOM 130 CA ALA A 11 1.481 9.412 3.165 1.00 0.00 C ATOM 131 C ALA A 11 0.159 10.128 3.647 1.00 0.00 C ATOM 132 O ALA A 11 0.152 10.789 4.688 1.00 0.00 O ATOM 133 CB ALA A 11 2.749 10.283 3.307 1.00 0.00 C ATOM 0 H ALA A 11 1.821 7.715 1.941 1.00 0.00 H new ATOM 0 HA ALA A 11 1.430 8.598 3.888 1.00 0.00 H new ATOM 0 HB1 ALA A 11 2.720 10.815 4.258 1.00 0.00 H new ATOM 0 HB2 ALA A 11 3.633 9.646 3.274 1.00 0.00 H new ATOM 0 HB3 ALA A 11 2.789 11.003 2.489 1.00 0.00 H new ATOM 139 N GLY A 12 -0.957 9.964 2.932 1.00 0.00 N ATOM 140 CA GLY A 12 -2.247 10.635 3.261 1.00 0.00 C ATOM 141 C GLY A 12 -3.326 10.558 2.160 1.00 0.00 C ATOM 142 O GLY A 12 -3.741 11.583 1.620 1.00 0.00 O ATOM 0 H GLY A 12 -1.007 9.366 2.107 1.00 0.00 H new ATOM 0 HA2 GLY A 12 -2.648 10.190 4.172 1.00 0.00 H new ATOM 0 HA3 GLY A 12 -2.047 11.684 3.479 1.00 0.00 H new ATOM 146 N CYS A 13 -3.793 9.341 1.845 1.00 0.00 N ATOM 147 CA CYS A 13 -4.866 9.105 0.839 1.00 0.00 C ATOM 148 C CYS A 13 -5.594 7.741 1.087 1.00 0.00 C ATOM 149 O CYS A 13 -6.789 7.716 1.389 1.00 0.00 O ATOM 150 CB CYS A 13 -4.316 9.243 -0.607 1.00 0.00 C ATOM 151 SG CYS A 13 -5.680 8.959 -1.754 1.00 0.00 S ATOM 0 H CYS A 13 -3.444 8.485 2.275 1.00 0.00 H new ATOM 0 HA CYS A 13 -5.623 9.880 0.960 1.00 0.00 H new ATOM 0 HB2 CYS A 13 -3.891 10.235 -0.759 1.00 0.00 H new ATOM 0 HB3 CYS A 13 -3.516 8.523 -0.781 1.00 0.00 H new ATOM 156 N GLY A 14 -4.879 6.613 0.948 1.00 0.00 N ATOM 157 CA GLY A 14 -5.462 5.261 1.124 1.00 0.00 C ATOM 158 C GLY A 14 -4.397 4.155 1.085 1.00 0.00 C ATOM 159 O GLY A 14 -3.530 4.097 1.960 1.00 0.00 O ATOM 0 H GLY A 14 -3.887 6.605 0.712 1.00 0.00 H new ATOM 0 HA2 GLY A 14 -5.992 5.218 2.075 1.00 0.00 H new ATOM 0 HA3 GLY A 14 -6.198 5.081 0.341 1.00 0.00 H new ATOM 163 N TYR A 15 -4.502 3.258 0.103 1.00 0.00 N ATOM 164 CA TYR A 15 -3.709 2.000 0.055 1.00 0.00 C ATOM 165 C TYR A 15 -2.971 1.751 -1.304 1.00 0.00 C ATOM 166 O TYR A 15 -3.186 2.428 -2.309 1.00 0.00 O ATOM 167 CB TYR A 15 -4.696 0.830 0.375 1.00 0.00 C ATOM 168 CG TYR A 15 -5.413 0.890 1.734 1.00 0.00 C ATOM 169 CD1 TYR A 15 -4.724 0.538 2.894 1.00 0.00 C ATOM 170 CD2 TYR A 15 -6.726 1.362 1.828 1.00 0.00 C ATOM 171 CE1 TYR A 15 -5.351 0.611 4.136 1.00 0.00 C ATOM 172 CE2 TYR A 15 -7.353 1.442 3.070 1.00 0.00 C ATOM 173 CZ TYR A 15 -6.669 1.060 4.220 1.00 0.00 C ATOM 174 OH TYR A 15 -7.290 1.140 5.436 1.00 0.00 O ATOM 0 H TYR A 15 -5.136 3.371 -0.688 1.00 0.00 H new ATOM 0 HA TYR A 15 -2.905 2.072 0.787 1.00 0.00 H new ATOM 0 HB2 TYR A 15 -5.453 0.798 -0.409 1.00 0.00 H new ATOM 0 HB3 TYR A 15 -4.142 -0.107 0.322 1.00 0.00 H new ATOM 0 HD1 TYR A 15 -3.698 0.207 2.829 1.00 0.00 H new ATOM 0 HD2 TYR A 15 -7.255 1.665 0.937 1.00 0.00 H new ATOM 0 HE1 TYR A 15 -4.819 0.321 5.030 1.00 0.00 H new ATOM 0 HE2 TYR A 15 -8.369 1.800 3.140 1.00 0.00 H new ATOM 0 HH TYR A 15 -8.204 1.473 5.315 1.00 0.00 H new ATOM 184 N ALA A 16 -2.118 0.722 -1.350 1.00 0.00 N ATOM 185 CA ALA A 16 -1.433 0.254 -2.578 1.00 0.00 C ATOM 186 C ALA A 16 -1.504 -1.303 -2.691 1.00 0.00 C ATOM 187 O ALA A 16 -1.384 -2.035 -1.701 1.00 0.00 O ATOM 188 CB ALA A 16 0.033 0.726 -2.509 1.00 0.00 C ATOM 0 H ALA A 16 -1.874 0.176 -0.524 1.00 0.00 H new ATOM 0 HA ALA A 16 -1.921 0.667 -3.461 1.00 0.00 H new ATOM 0 HB1 ALA A 16 0.564 0.396 -3.402 1.00 0.00 H new ATOM 0 HB2 ALA A 16 0.063 1.814 -2.451 1.00 0.00 H new ATOM 0 HB3 ALA A 16 0.510 0.303 -1.625 1.00 0.00 H new ATOM 194 N VAL A 17 -1.643 -1.819 -3.922 1.00 0.00 N ATOM 195 CA VAL A 17 -1.528 -3.294 -4.197 1.00 0.00 C ATOM 196 C VAL A 17 -0.034 -3.801 -4.135 1.00 0.00 C ATOM 197 O VAL A 17 0.232 -4.835 -3.519 1.00 0.00 O ATOM 198 CB VAL A 17 -2.306 -3.671 -5.509 1.00 0.00 C ATOM 199 CG1 VAL A 17 -2.229 -5.174 -5.870 1.00 0.00 C ATOM 200 CG2 VAL A 17 -3.816 -3.320 -5.470 1.00 0.00 C ATOM 0 H VAL A 17 -1.834 -1.256 -4.751 1.00 0.00 H new ATOM 0 HA VAL A 17 -2.019 -3.843 -3.394 1.00 0.00 H new ATOM 0 HB VAL A 17 -1.794 -3.068 -6.258 1.00 0.00 H new ATOM 0 HG11 VAL A 17 -2.789 -5.357 -6.787 1.00 0.00 H new ATOM 0 HG12 VAL A 17 -1.188 -5.460 -6.018 1.00 0.00 H new ATOM 0 HG13 VAL A 17 -2.656 -5.765 -5.060 1.00 0.00 H new ATOM 0 HG21 VAL A 17 -4.282 -3.611 -6.412 1.00 0.00 H new ATOM 0 HG22 VAL A 17 -4.293 -3.855 -4.649 1.00 0.00 H new ATOM 0 HG23 VAL A 17 -3.936 -2.247 -5.322 1.00 0.00 H new ATOM 210 N VAL A 18 0.934 -3.072 -4.724 1.00 0.00 N ATOM 211 CA VAL A 18 2.392 -3.369 -4.578 1.00 0.00 C ATOM 212 C VAL A 18 2.921 -2.492 -3.388 1.00 0.00 C ATOM 213 O VAL A 18 2.964 -1.260 -3.483 1.00 0.00 O ATOM 214 CB VAL A 18 3.153 -3.125 -5.930 1.00 0.00 C ATOM 215 CG1 VAL A 18 4.681 -3.340 -5.825 1.00 0.00 C ATOM 216 CG2 VAL A 18 2.666 -4.025 -7.091 1.00 0.00 C ATOM 0 H VAL A 18 0.740 -2.263 -5.314 1.00 0.00 H new ATOM 0 HA VAL A 18 2.569 -4.419 -4.347 1.00 0.00 H new ATOM 0 HB VAL A 18 2.928 -2.080 -6.143 1.00 0.00 H new ATOM 0 HG11 VAL A 18 5.142 -3.154 -6.795 1.00 0.00 H new ATOM 0 HG12 VAL A 18 5.096 -2.652 -5.089 1.00 0.00 H new ATOM 0 HG13 VAL A 18 4.884 -4.366 -5.517 1.00 0.00 H new ATOM 0 HG21 VAL A 18 3.238 -3.799 -7.991 1.00 0.00 H new ATOM 0 HG22 VAL A 18 2.808 -5.072 -6.824 1.00 0.00 H new ATOM 0 HG23 VAL A 18 1.608 -3.839 -7.277 1.00 0.00 H new