USER MOD reduce.3.24.130724 H: found=0, std=0, add=108, rem=0, adj=3 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+ 180:sc= 0 (180deg=0) USER MOD Single : A 6 SER OG : rot 54:sc= 0.218 USER MOD Single : A 7 CYS SG : rot -17:sc= 0.187 USER MOD Single : A 8 ASN : amide:sc= 0.11 K(o=0.11,f=-2.6!) USER MOD Single : A 15 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 1 -2.839 6.118 -2.998 1.00 0.00 N ATOM 2 CA CYS A 1 -4.194 6.722 -2.841 1.00 0.00 C ATOM 3 C CYS A 1 -5.485 5.829 -2.968 1.00 0.00 C ATOM 4 O CYS A 1 -6.580 6.366 -2.786 1.00 0.00 O ATOM 5 CB CYS A 1 -4.223 7.871 -3.890 1.00 0.00 C ATOM 6 SG CYS A 1 -3.458 9.385 -3.289 1.00 0.00 S ATOM 0 H3 CYS A 1 -2.115 6.855 -2.882 1.00 0.00 H new ATOM 0 HA CYS A 1 -4.279 7.007 -1.792 1.00 0.00 H new ATOM 0 HB2 CYS A 1 -3.709 7.544 -4.794 1.00 0.00 H new ATOM 0 HB3 CYS A 1 -5.257 8.077 -4.168 1.00 0.00 H new ATOM 11 N LEU A 2 -5.427 4.527 -3.298 1.00 0.00 N ATOM 12 CA LEU A 2 -6.652 3.708 -3.583 1.00 0.00 C ATOM 13 C LEU A 2 -7.300 2.981 -2.348 1.00 0.00 C ATOM 14 O LEU A 2 -6.715 2.892 -1.268 1.00 0.00 O ATOM 15 CB LEU A 2 -6.353 2.828 -4.843 1.00 0.00 C ATOM 16 CG LEU A 2 -5.991 1.327 -4.689 1.00 0.00 C ATOM 17 CD1 LEU A 2 -5.775 0.713 -6.074 1.00 0.00 C ATOM 18 CD2 LEU A 2 -4.741 1.092 -3.842 1.00 0.00 C ATOM 0 H LEU A 2 -4.554 4.006 -3.378 1.00 0.00 H new ATOM 0 HA LEU A 2 -7.481 4.375 -3.820 1.00 0.00 H new ATOM 0 HB2 LEU A 2 -7.230 2.883 -5.489 1.00 0.00 H new ATOM 0 HB3 LEU A 2 -5.532 3.303 -5.380 1.00 0.00 H new ATOM 0 HG LEU A 2 -6.825 0.853 -4.172 1.00 0.00 H new ATOM 0 HD11 LEU A 2 -5.520 -0.342 -5.969 1.00 0.00 H new ATOM 0 HD12 LEU A 2 -6.688 0.809 -6.661 1.00 0.00 H new ATOM 0 HD13 LEU A 2 -4.962 1.234 -6.580 1.00 0.00 H new ATOM 0 HD21 LEU A 2 -4.543 0.022 -3.774 1.00 0.00 H new ATOM 0 HD22 LEU A 2 -3.889 1.590 -4.305 1.00 0.00 H new ATOM 0 HD23 LEU A 2 -4.898 1.496 -2.842 1.00 0.00 H new ATOM 30 N GLY A 3 -8.512 2.426 -2.523 1.00 0.00 N ATOM 31 CA GLY A 3 -9.219 1.662 -1.443 1.00 0.00 C ATOM 32 C GLY A 3 -9.416 0.145 -1.669 1.00 0.00 C ATOM 33 O GLY A 3 -10.534 -0.353 -1.548 1.00 0.00 O ATOM 0 H GLY A 3 -9.035 2.484 -3.397 1.00 0.00 H new ATOM 0 HA2 GLY A 3 -8.664 1.797 -0.514 1.00 0.00 H new ATOM 0 HA3 GLY A 3 -10.201 2.113 -1.296 1.00 0.00 H new ATOM 37 N ILE A 4 -8.334 -0.578 -1.991 1.00 0.00 N ATOM 38 CA ILE A 4 -8.359 -2.056 -2.233 1.00 0.00 C ATOM 39 C ILE A 4 -7.198 -2.757 -1.437 1.00 0.00 C ATOM 40 O ILE A 4 -7.464 -3.694 -0.681 1.00 0.00 O ATOM 41 CB ILE A 4 -8.376 -2.415 -3.773 1.00 0.00 C ATOM 42 CG1 ILE A 4 -9.585 -1.844 -4.580 1.00 0.00 C ATOM 43 CG2 ILE A 4 -8.357 -3.945 -4.009 1.00 0.00 C ATOM 44 CD1 ILE A 4 -9.298 -0.487 -5.240 1.00 0.00 C ATOM 0 H ILE A 4 -7.406 -0.167 -2.095 1.00 0.00 H new ATOM 0 HA ILE A 4 -9.298 -2.452 -1.847 1.00 0.00 H new ATOM 0 HB ILE A 4 -7.468 -1.937 -4.141 1.00 0.00 H new ATOM 0 HG12 ILE A 4 -9.868 -2.561 -5.351 1.00 0.00 H new ATOM 0 HG13 ILE A 4 -10.440 -1.740 -3.912 1.00 0.00 H new ATOM 0 HG21 ILE A 4 -8.370 -4.148 -5.080 1.00 0.00 H new ATOM 0 HG22 ILE A 4 -7.454 -4.370 -3.570 1.00 0.00 H new ATOM 0 HG23 ILE A 4 -9.234 -4.396 -3.544 1.00 0.00 H new ATOM 0 HD11 ILE A 4 -10.182 -0.152 -5.783 1.00 0.00 H new ATOM 0 HD12 ILE A 4 -9.045 0.245 -4.473 1.00 0.00 H new ATOM 0 HD13 ILE A 4 -8.463 -0.589 -5.934 1.00 0.00 H new ATOM 56 N GLY A 5 -5.921 -2.363 -1.640 1.00 0.00 N ATOM 57 CA GLY A 5 -4.764 -3.026 -0.962 1.00 0.00 C ATOM 58 C GLY A 5 -4.583 -2.829 0.564 1.00 0.00 C ATOM 59 O GLY A 5 -5.321 -2.094 1.218 1.00 0.00 O ATOM 0 H GLY A 5 -5.658 -1.597 -2.260 1.00 0.00 H new ATOM 0 HA2 GLY A 5 -4.840 -4.097 -1.150 1.00 0.00 H new ATOM 0 HA3 GLY A 5 -3.853 -2.681 -1.450 1.00 0.00 H new ATOM 63 N SER A 6 -3.582 -3.511 1.139 1.00 0.00 N ATOM 64 CA SER A 6 -3.350 -3.512 2.619 1.00 0.00 C ATOM 65 C SER A 6 -2.015 -2.833 3.095 1.00 0.00 C ATOM 66 O SER A 6 -1.216 -3.460 3.799 1.00 0.00 O ATOM 67 CB SER A 6 -3.498 -4.990 3.076 1.00 0.00 C ATOM 68 OG SER A 6 -2.382 -5.788 2.670 1.00 0.00 O ATOM 0 H SER A 6 -2.912 -4.074 0.615 1.00 0.00 H new ATOM 0 HA SER A 6 -4.089 -2.873 3.101 1.00 0.00 H new ATOM 0 HB2 SER A 6 -3.595 -5.027 4.161 1.00 0.00 H new ATOM 0 HB3 SER A 6 -4.414 -5.409 2.660 1.00 0.00 H new ATOM 0 HG SER A 6 -1.552 -5.374 2.986 1.00 0.00 H new ATOM 74 N CYS A 7 -1.778 -1.554 2.739 1.00 0.00 N ATOM 75 CA CYS A 7 -0.581 -0.771 3.192 1.00 0.00 C ATOM 76 C CYS A 7 -0.786 0.768 2.939 1.00 0.00 C ATOM 77 O CYS A 7 -1.810 1.311 3.358 1.00 0.00 O ATOM 78 CB CYS A 7 0.748 -1.413 2.689 1.00 0.00 C ATOM 79 SG CYS A 7 0.751 -1.708 0.912 1.00 0.00 S ATOM 0 H CYS A 7 -2.402 -1.024 2.131 1.00 0.00 H new ATOM 0 HA CYS A 7 -0.476 -0.833 4.275 1.00 0.00 H new ATOM 0 HB2 CYS A 7 1.582 -0.760 2.946 1.00 0.00 H new ATOM 0 HB3 CYS A 7 0.910 -2.357 3.210 1.00 0.00 H new ATOM 0 HG CYS A 7 -0.468 -1.662 0.462 1.00 0.00 H new ATOM 84 N ASN A 8 0.148 1.500 2.298 1.00 0.00 N ATOM 85 CA ASN A 8 0.008 2.962 2.030 1.00 0.00 C ATOM 86 C ASN A 8 0.647 3.364 0.658 1.00 0.00 C ATOM 87 O ASN A 8 1.714 2.874 0.265 1.00 0.00 O ATOM 88 CB ASN A 8 0.573 3.767 3.240 1.00 0.00 C ATOM 89 CG ASN A 8 0.374 5.288 3.203 1.00 0.00 C ATOM 90 OD1 ASN A 8 1.314 6.067 3.130 1.00 0.00 O ATOM 91 ND2 ASN A 8 -0.840 5.779 3.217 1.00 0.00 N ATOM 0 H ASN A 8 1.021 1.104 1.949 1.00 0.00 H new ATOM 0 HA ASN A 8 -1.048 3.214 1.933 1.00 0.00 H new ATOM 0 HB2 ASN A 8 0.111 3.384 4.150 1.00 0.00 H new ATOM 0 HB3 ASN A 8 1.641 3.564 3.316 1.00 0.00 H new ATOM 0 HD21 ASN A 8 -0.983 6.788 3.168 1.00 0.00 H new ATOM 0 HD22 ASN A 8 -1.643 5.153 3.277 1.00 0.00 H new ATOM 98 N ASP A 9 -0.037 4.305 -0.015 1.00 0.00 N ATOM 99 CA ASP A 9 0.444 4.957 -1.260 1.00 0.00 C ATOM 100 C ASP A 9 1.226 6.260 -0.915 1.00 0.00 C ATOM 101 O ASP A 9 2.453 6.275 -1.047 1.00 0.00 O ATOM 102 CB ASP A 9 -0.678 5.128 -2.338 1.00 0.00 C ATOM 103 CG ASP A 9 -2.033 5.799 -1.972 1.00 0.00 C ATOM 104 OD1 ASP A 9 -2.345 5.990 -0.796 1.00 0.00 O ATOM 0 H ASP A 9 -0.950 4.643 0.288 1.00 0.00 H new ATOM 0 HA ASP A 9 1.154 4.290 -1.749 1.00 0.00 H new ATOM 0 HB2 ASP A 9 -0.248 5.700 -3.161 1.00 0.00 H new ATOM 0 HB3 ASP A 9 -0.906 4.135 -2.725 1.00 0.00 H new ATOM 109 N PHE A 10 0.529 7.342 -0.506 1.00 0.00 N ATOM 110 CA PHE A 10 1.149 8.684 -0.305 1.00 0.00 C ATOM 111 C PHE A 10 0.647 9.404 0.994 1.00 0.00 C ATOM 112 O PHE A 10 -0.139 10.351 0.932 1.00 0.00 O ATOM 113 CB PHE A 10 0.941 9.552 -1.587 1.00 0.00 C ATOM 114 CG PHE A 10 1.702 9.114 -2.851 1.00 0.00 C ATOM 115 CD1 PHE A 10 3.062 9.407 -2.994 1.00 0.00 C ATOM 116 CD2 PHE A 10 1.041 8.413 -3.865 1.00 0.00 C ATOM 117 CE1 PHE A 10 3.750 9.006 -4.138 1.00 0.00 C ATOM 118 CE2 PHE A 10 1.729 8.015 -5.009 1.00 0.00 C ATOM 119 CZ PHE A 10 3.082 8.315 -5.146 1.00 0.00 C ATOM 0 H PHE A 10 -0.471 7.318 -0.305 1.00 0.00 H new ATOM 0 HA PHE A 10 2.218 8.542 -0.149 1.00 0.00 H new ATOM 0 HB2 PHE A 10 -0.124 9.566 -1.819 1.00 0.00 H new ATOM 0 HB3 PHE A 10 1.230 10.577 -1.354 1.00 0.00 H new ATOM 0 HD1 PHE A 10 3.581 9.946 -2.215 1.00 0.00 H new ATOM 0 HD2 PHE A 10 -0.008 8.179 -3.760 1.00 0.00 H new ATOM 0 HE1 PHE A 10 4.801 9.231 -4.243 1.00 0.00 H new ATOM 0 HE2 PHE A 10 1.214 7.474 -5.789 1.00 0.00 H new ATOM 0 HZ PHE A 10 3.614 8.011 -6.035 1.00 0.00 H new ATOM 129 N ALA A 11 1.149 8.977 2.170 1.00 0.00 N ATOM 130 CA ALA A 11 0.921 9.642 3.495 1.00 0.00 C ATOM 131 C ALA A 11 -0.548 10.052 3.871 1.00 0.00 C ATOM 132 O ALA A 11 -0.952 11.206 3.701 1.00 0.00 O ATOM 133 CB ALA A 11 1.923 10.814 3.613 1.00 0.00 C ATOM 0 H ALA A 11 1.737 8.146 2.241 1.00 0.00 H new ATOM 0 HA ALA A 11 1.101 8.877 4.250 1.00 0.00 H new ATOM 0 HB1 ALA A 11 1.782 11.319 4.569 1.00 0.00 H new ATOM 0 HB2 ALA A 11 2.941 10.430 3.553 1.00 0.00 H new ATOM 0 HB3 ALA A 11 1.753 11.521 2.801 1.00 0.00 H new ATOM 139 N GLY A 12 -1.366 9.102 4.356 1.00 0.00 N ATOM 140 CA GLY A 12 -2.812 9.381 4.639 1.00 0.00 C ATOM 141 C GLY A 12 -3.841 9.279 3.478 1.00 0.00 C ATOM 142 O GLY A 12 -5.017 9.057 3.756 1.00 0.00 O ATOM 0 H GLY A 12 -1.072 8.147 4.562 1.00 0.00 H new ATOM 0 HA2 GLY A 12 -3.132 8.695 5.423 1.00 0.00 H new ATOM 0 HA3 GLY A 12 -2.878 10.388 5.050 1.00 0.00 H new ATOM 146 N CYS A 13 -3.423 9.429 2.208 1.00 0.00 N ATOM 147 CA CYS A 13 -4.324 9.329 1.015 1.00 0.00 C ATOM 148 C CYS A 13 -5.182 8.015 0.874 1.00 0.00 C ATOM 149 O CYS A 13 -6.384 8.068 0.607 1.00 0.00 O ATOM 150 CB CYS A 13 -3.433 9.582 -0.230 1.00 0.00 C ATOM 151 SG CYS A 13 -4.426 10.023 -1.659 1.00 0.00 S ATOM 0 H CYS A 13 -2.452 9.624 1.966 1.00 0.00 H new ATOM 0 HA CYS A 13 -5.107 10.078 1.134 1.00 0.00 H new ATOM 0 HB2 CYS A 13 -2.723 10.381 -0.016 1.00 0.00 H new ATOM 0 HB3 CYS A 13 -2.850 8.688 -0.451 1.00 0.00 H new ATOM 156 N GLY A 14 -4.549 6.850 1.066 1.00 0.00 N ATOM 157 CA GLY A 14 -5.222 5.529 1.062 1.00 0.00 C ATOM 158 C GLY A 14 -4.197 4.383 1.149 1.00 0.00 C ATOM 159 O GLY A 14 -3.294 4.382 1.992 1.00 0.00 O ATOM 0 H GLY A 14 -3.544 6.790 1.231 1.00 0.00 H new ATOM 0 HA2 GLY A 14 -5.913 5.467 1.903 1.00 0.00 H new ATOM 0 HA3 GLY A 14 -5.815 5.422 0.154 1.00 0.00 H new ATOM 163 N TYR A 15 -4.369 3.392 0.281 1.00 0.00 N ATOM 164 CA TYR A 15 -3.582 2.132 0.297 1.00 0.00 C ATOM 165 C TYR A 15 -2.784 1.911 -1.033 1.00 0.00 C ATOM 166 O TYR A 15 -2.847 2.702 -1.977 1.00 0.00 O ATOM 167 CB TYR A 15 -4.593 0.974 0.572 1.00 0.00 C ATOM 168 CG TYR A 15 -5.589 1.071 1.750 1.00 0.00 C ATOM 169 CD1 TYR A 15 -5.207 1.558 3.004 1.00 0.00 C ATOM 170 CD2 TYR A 15 -6.916 0.689 1.541 1.00 0.00 C ATOM 171 CE1 TYR A 15 -6.136 1.642 4.039 1.00 0.00 C ATOM 172 CE2 TYR A 15 -7.845 0.768 2.577 1.00 0.00 C ATOM 173 CZ TYR A 15 -7.452 1.241 3.825 1.00 0.00 C ATOM 174 OH TYR A 15 -8.370 1.329 4.836 1.00 0.00 O ATOM 0 H TYR A 15 -5.062 3.426 -0.467 1.00 0.00 H new ATOM 0 HA TYR A 15 -2.821 2.171 1.076 1.00 0.00 H new ATOM 0 HB2 TYR A 15 -5.180 0.836 -0.336 1.00 0.00 H new ATOM 0 HB3 TYR A 15 -4.010 0.064 0.716 1.00 0.00 H new ATOM 0 HD1 TYR A 15 -4.187 1.871 3.171 1.00 0.00 H new ATOM 0 HD2 TYR A 15 -7.224 0.330 0.570 1.00 0.00 H new ATOM 0 HE1 TYR A 15 -5.836 2.018 5.006 1.00 0.00 H new ATOM 0 HE2 TYR A 15 -8.868 0.463 2.411 1.00 0.00 H new ATOM 0 HH TYR A 15 -9.240 1.009 4.517 1.00 0.00 H new ATOM 184 N ALA A 16 -2.057 0.787 -1.143 1.00 0.00 N ATOM 185 CA ALA A 16 -1.392 0.376 -2.408 1.00 0.00 C ATOM 186 C ALA A 16 -1.301 -1.178 -2.533 1.00 0.00 C ATOM 187 O ALA A 16 -1.095 -1.897 -1.550 1.00 0.00 O ATOM 188 CB ALA A 16 -0.013 1.057 -2.502 1.00 0.00 C ATOM 0 H ALA A 16 -1.909 0.138 -0.370 1.00 0.00 H new ATOM 0 HA ALA A 16 -1.995 0.706 -3.254 1.00 0.00 H new ATOM 0 HB1 ALA A 16 0.478 0.758 -3.428 1.00 0.00 H new ATOM 0 HB2 ALA A 16 -0.140 2.139 -2.492 1.00 0.00 H new ATOM 0 HB3 ALA A 16 0.600 0.756 -1.653 1.00 0.00 H new ATOM 194 N VAL A 17 -1.423 -1.702 -3.766 1.00 0.00 N ATOM 195 CA VAL A 17 -1.192 -3.161 -4.058 1.00 0.00 C ATOM 196 C VAL A 17 0.337 -3.547 -3.976 1.00 0.00 C ATOM 197 O VAL A 17 0.685 -4.534 -3.324 1.00 0.00 O ATOM 198 CB VAL A 17 -1.915 -3.584 -5.388 1.00 0.00 C ATOM 199 CG1 VAL A 17 -1.722 -5.077 -5.750 1.00 0.00 C ATOM 200 CG2 VAL A 17 -3.447 -3.341 -5.383 1.00 0.00 C ATOM 0 H VAL A 17 -1.679 -1.152 -4.586 1.00 0.00 H new ATOM 0 HA VAL A 17 -1.656 -3.757 -3.272 1.00 0.00 H new ATOM 0 HB VAL A 17 -1.433 -2.940 -6.124 1.00 0.00 H new ATOM 0 HG11 VAL A 17 -2.248 -5.297 -6.679 1.00 0.00 H new ATOM 0 HG12 VAL A 17 -0.660 -5.286 -5.876 1.00 0.00 H new ATOM 0 HG13 VAL A 17 -2.122 -5.700 -4.950 1.00 0.00 H new ATOM 0 HG21 VAL A 17 -3.869 -3.659 -6.336 1.00 0.00 H new ATOM 0 HG22 VAL A 17 -3.903 -3.913 -4.575 1.00 0.00 H new ATOM 0 HG23 VAL A 17 -3.647 -2.280 -5.234 1.00 0.00 H new ATOM 210 N VAL A 18 1.243 -2.749 -4.574 1.00 0.00 N ATOM 211 CA VAL A 18 2.715 -2.861 -4.339 1.00 0.00 C ATOM 212 C VAL A 18 3.033 -1.893 -3.144 1.00 0.00 C ATOM 213 O VAL A 18 2.776 -0.689 -3.231 1.00 0.00 O ATOM 214 CB VAL A 18 3.518 -2.531 -5.646 1.00 0.00 C ATOM 215 CG1 VAL A 18 5.053 -2.527 -5.444 1.00 0.00 C ATOM 216 CG2 VAL A 18 3.233 -3.510 -6.811 1.00 0.00 C ATOM 0 H VAL A 18 0.988 -2.011 -5.230 1.00 0.00 H new ATOM 0 HA VAL A 18 3.019 -3.875 -4.081 1.00 0.00 H new ATOM 0 HB VAL A 18 3.166 -1.530 -5.897 1.00 0.00 H new ATOM 0 HG11 VAL A 18 5.544 -2.292 -6.388 1.00 0.00 H new ATOM 0 HG12 VAL A 18 5.320 -1.777 -4.699 1.00 0.00 H new ATOM 0 HG13 VAL A 18 5.377 -3.510 -5.102 1.00 0.00 H new ATOM 0 HG21 VAL A 18 3.822 -3.221 -7.681 1.00 0.00 H new ATOM 0 HG22 VAL A 18 3.503 -4.522 -6.510 1.00 0.00 H new ATOM 0 HG23 VAL A 18 2.173 -3.477 -7.063 1.00 0.00 H new