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+ -176:sc= 0 (180deg=-0.014) USER MOD Single : A 6 SER OG : rot -46:sc= 0.716 USER MOD Single : A 7 CYS SG : rot -6:sc= 0.236 USER MOD Single : A 8 ASN : amide:sc= -0.362 K(o=-0.36,f=-1.2) USER MOD Single : A 15 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 1 -2.737 5.432 -3.230 1.00 0.00 N ATOM 2 CA CYS A 1 -3.993 6.243 -3.271 1.00 0.00 C ATOM 3 C CYS A 1 -5.383 5.548 -3.526 1.00 0.00 C ATOM 4 O CYS A 1 -6.383 6.255 -3.676 1.00 0.00 O ATOM 5 CB CYS A 1 -3.670 7.369 -4.294 1.00 0.00 C ATOM 6 SG CYS A 1 -4.800 8.773 -4.180 1.00 0.00 S ATOM 0 H3 CYS A 1 -1.935 6.047 -2.985 1.00 0.00 H new ATOM 0 HA CYS A 1 -4.204 6.576 -2.255 1.00 0.00 H new ATOM 0 HB2 CYS A 1 -2.650 7.717 -4.132 1.00 0.00 H new ATOM 0 HB3 CYS A 1 -3.711 6.958 -5.303 1.00 0.00 H new ATOM 11 N LEU A 2 -5.495 4.209 -3.541 1.00 0.00 N ATOM 12 CA LEU A 2 -6.791 3.479 -3.724 1.00 0.00 C ATOM 13 C LEU A 2 -7.370 2.864 -2.394 1.00 0.00 C ATOM 14 O LEU A 2 -6.726 2.866 -1.342 1.00 0.00 O ATOM 15 CB LEU A 2 -6.604 2.508 -4.942 1.00 0.00 C ATOM 16 CG LEU A 2 -6.375 0.985 -4.733 1.00 0.00 C ATOM 17 CD1 LEU A 2 -6.237 0.303 -6.096 1.00 0.00 C ATOM 18 CD2 LEU A 2 -5.136 0.644 -3.904 1.00 0.00 C ATOM 0 H LEU A 2 -4.694 3.587 -3.427 1.00 0.00 H new ATOM 0 HA LEU A 2 -7.601 4.165 -3.973 1.00 0.00 H new ATOM 0 HB2 LEU A 2 -7.488 2.613 -5.571 1.00 0.00 H new ATOM 0 HB3 LEU A 2 -5.757 2.881 -5.518 1.00 0.00 H new ATOM 0 HG LEU A 2 -7.242 0.627 -4.177 1.00 0.00 H new ATOM 0 HD11 LEU A 2 -6.076 -0.766 -5.954 1.00 0.00 H new ATOM 0 HD12 LEU A 2 -7.147 0.459 -6.675 1.00 0.00 H new ATOM 0 HD13 LEU A 2 -5.389 0.729 -6.632 1.00 0.00 H new ATOM 0 HD21 LEU A 2 -5.050 -0.438 -3.806 1.00 0.00 H new ATOM 0 HD22 LEU A 2 -4.248 1.035 -4.400 1.00 0.00 H new ATOM 0 HD23 LEU A 2 -5.226 1.092 -2.914 1.00 0.00 H new ATOM 30 N GLY A 3 -8.591 2.303 -2.441 1.00 0.00 N ATOM 31 CA GLY A 3 -9.214 1.613 -1.263 1.00 0.00 C ATOM 32 C GLY A 3 -9.526 0.107 -1.428 1.00 0.00 C ATOM 33 O GLY A 3 -10.656 -0.320 -1.203 1.00 0.00 O ATOM 0 H GLY A 3 -9.178 2.306 -3.275 1.00 0.00 H new ATOM 0 HA2 GLY A 3 -8.549 1.731 -0.408 1.00 0.00 H new ATOM 0 HA3 GLY A 3 -10.143 2.129 -1.018 1.00 0.00 H new ATOM 37 N ILE A 4 -8.514 -0.682 -1.809 1.00 0.00 N ATOM 38 CA ILE A 4 -8.622 -2.165 -1.988 1.00 0.00 C ATOM 39 C ILE A 4 -7.434 -2.875 -1.242 1.00 0.00 C ATOM 40 O ILE A 4 -7.677 -3.780 -0.440 1.00 0.00 O ATOM 41 CB ILE A 4 -8.758 -2.580 -3.507 1.00 0.00 C ATOM 42 CG1 ILE A 4 -10.017 -2.017 -4.239 1.00 0.00 C ATOM 43 CG2 ILE A 4 -8.779 -4.118 -3.690 1.00 0.00 C ATOM 44 CD1 ILE A 4 -9.770 -0.682 -4.957 1.00 0.00 C ATOM 0 H ILE A 4 -7.581 -0.321 -2.008 1.00 0.00 H new ATOM 0 HA ILE A 4 -9.549 -2.510 -1.529 1.00 0.00 H new ATOM 0 HB ILE A 4 -7.872 -2.134 -3.959 1.00 0.00 H new ATOM 0 HG12 ILE A 4 -10.362 -2.752 -4.966 1.00 0.00 H new ATOM 0 HG13 ILE A 4 -10.820 -1.886 -3.513 1.00 0.00 H new ATOM 0 HG21 ILE A 4 -8.874 -4.357 -4.749 1.00 0.00 H new ATOM 0 HG22 ILE A 4 -7.853 -4.543 -3.303 1.00 0.00 H new ATOM 0 HG23 ILE A 4 -9.625 -4.538 -3.146 1.00 0.00 H new ATOM 0 HD11 ILE A 4 -10.689 -0.354 -5.442 1.00 0.00 H new ATOM 0 HD12 ILE A 4 -9.455 0.068 -4.232 1.00 0.00 H new ATOM 0 HD13 ILE A 4 -8.990 -0.811 -5.708 1.00 0.00 H new ATOM 56 N GLY A 5 -6.164 -2.514 -1.527 1.00 0.00 N ATOM 57 CA GLY A 5 -4.983 -3.144 -0.862 1.00 0.00 C ATOM 58 C GLY A 5 -4.766 -2.874 0.651 1.00 0.00 C ATOM 59 O GLY A 5 -5.472 -2.085 1.276 1.00 0.00 O ATOM 0 H GLY A 5 -5.922 -1.794 -2.208 1.00 0.00 H new ATOM 0 HA2 GLY A 5 -5.058 -4.223 -1.001 1.00 0.00 H new ATOM 0 HA3 GLY A 5 -4.088 -2.816 -1.391 1.00 0.00 H new ATOM 63 N SER A 6 -3.773 -3.555 1.242 1.00 0.00 N ATOM 64 CA SER A 6 -3.507 -3.473 2.720 1.00 0.00 C ATOM 65 C SER A 6 -2.122 -2.852 3.141 1.00 0.00 C ATOM 66 O SER A 6 -1.455 -3.347 4.058 1.00 0.00 O ATOM 67 CB SER A 6 -3.753 -4.900 3.277 1.00 0.00 C ATOM 68 OG SER A 6 -3.563 -4.940 4.692 1.00 0.00 O ATOM 0 H SER A 6 -3.134 -4.170 0.738 1.00 0.00 H new ATOM 0 HA SER A 6 -4.187 -2.747 3.166 1.00 0.00 H new ATOM 0 HB2 SER A 6 -4.767 -5.219 3.034 1.00 0.00 H new ATOM 0 HB3 SER A 6 -3.074 -5.604 2.796 1.00 0.00 H new ATOM 0 HG SER A 6 -2.733 -4.474 4.924 1.00 0.00 H new ATOM 74 N CYS A 7 -1.704 -1.744 2.509 1.00 0.00 N ATOM 75 CA CYS A 7 -0.423 -1.035 2.807 1.00 0.00 C ATOM 76 C CYS A 7 -0.413 0.375 2.135 1.00 0.00 C ATOM 77 O CYS A 7 -0.918 0.536 1.028 1.00 0.00 O ATOM 78 CB CYS A 7 0.792 -1.884 2.369 1.00 0.00 C ATOM 79 SG CYS A 7 0.678 -2.370 0.633 1.00 0.00 S ATOM 0 H CYS A 7 -2.243 -1.300 1.766 1.00 0.00 H new ATOM 0 HA CYS A 7 -0.346 -0.892 3.885 1.00 0.00 H new ATOM 0 HB2 CYS A 7 1.709 -1.316 2.528 1.00 0.00 H new ATOM 0 HB3 CYS A 7 0.857 -2.776 2.993 1.00 0.00 H new ATOM 0 HG CYS A 7 -0.473 -2.001 0.154 1.00 0.00 H new ATOM 84 N ASN A 8 0.147 1.405 2.785 1.00 0.00 N ATOM 85 CA ASN A 8 0.109 2.822 2.292 1.00 0.00 C ATOM 86 C ASN A 8 0.710 3.116 0.859 1.00 0.00 C ATOM 87 O ASN A 8 1.842 2.709 0.566 1.00 0.00 O ATOM 88 CB ASN A 8 0.817 3.627 3.421 1.00 0.00 C ATOM 89 CG ASN A 8 0.796 5.149 3.284 1.00 0.00 C ATOM 90 OD1 ASN A 8 -0.157 5.830 3.632 1.00 0.00 O ATOM 91 ND2 ASN A 8 1.841 5.738 2.770 1.00 0.00 N ATOM 0 H ASN A 8 0.643 1.297 3.669 1.00 0.00 H new ATOM 0 HA ASN A 8 -0.926 3.112 2.114 1.00 0.00 H new ATOM 0 HB2 ASN A 8 0.354 3.363 4.372 1.00 0.00 H new ATOM 0 HB3 ASN A 8 1.856 3.303 3.472 1.00 0.00 H new ATOM 0 HD21 ASN A 8 1.854 6.752 2.664 1.00 0.00 H new ATOM 0 HD22 ASN A 8 2.645 5.184 2.474 1.00 0.00 H new ATOM 98 N ASP A 9 -0.028 3.894 0.030 1.00 0.00 N ATOM 99 CA ASP A 9 0.485 4.408 -1.278 1.00 0.00 C ATOM 100 C ASP A 9 1.365 5.687 -1.111 1.00 0.00 C ATOM 101 O ASP A 9 2.561 5.661 -1.414 1.00 0.00 O ATOM 102 CB ASP A 9 -0.607 4.543 -2.391 1.00 0.00 C ATOM 103 CG ASP A 9 -1.895 5.390 -2.178 1.00 0.00 C ATOM 104 OD1 ASP A 9 -2.108 5.980 -1.116 1.00 0.00 O ATOM 0 H ASP A 9 -0.983 4.184 0.239 1.00 0.00 H new ATOM 0 HA ASP A 9 1.147 3.628 -1.653 1.00 0.00 H new ATOM 0 HB2 ASP A 9 -0.109 4.943 -3.274 1.00 0.00 H new ATOM 0 HB3 ASP A 9 -0.932 3.532 -2.638 1.00 0.00 H new ATOM 109 N PHE A 10 0.760 6.785 -0.631 1.00 0.00 N ATOM 110 CA PHE A 10 1.406 8.080 -0.362 1.00 0.00 C ATOM 111 C PHE A 10 0.597 8.659 0.847 1.00 0.00 C ATOM 112 O PHE A 10 -0.626 8.830 0.780 1.00 0.00 O ATOM 113 CB PHE A 10 1.355 8.960 -1.640 1.00 0.00 C ATOM 114 CG PHE A 10 2.110 10.285 -1.495 1.00 0.00 C ATOM 115 CD1 PHE A 10 1.454 11.415 -0.995 1.00 0.00 C ATOM 116 CD2 PHE A 10 3.468 10.357 -1.812 1.00 0.00 C ATOM 117 CE1 PHE A 10 2.153 12.608 -0.821 1.00 0.00 C ATOM 118 CE2 PHE A 10 4.164 11.553 -1.642 1.00 0.00 C ATOM 119 CZ PHE A 10 3.506 12.678 -1.147 1.00 0.00 C ATOM 0 H PHE A 10 -0.236 6.795 -0.410 1.00 0.00 H new ATOM 0 HA PHE A 10 2.465 8.019 -0.112 1.00 0.00 H new ATOM 0 HB2 PHE A 10 1.776 8.400 -2.475 1.00 0.00 H new ATOM 0 HB3 PHE A 10 0.314 9.168 -1.888 1.00 0.00 H new ATOM 0 HD1 PHE A 10 0.405 11.363 -0.744 1.00 0.00 H new ATOM 0 HD2 PHE A 10 3.980 9.484 -2.190 1.00 0.00 H new ATOM 0 HE1 PHE A 10 1.646 13.479 -0.433 1.00 0.00 H new ATOM 0 HE2 PHE A 10 5.213 11.608 -1.894 1.00 0.00 H new ATOM 0 HZ PHE A 10 4.045 13.604 -1.016 1.00 0.00 H new ATOM 129 N ALA A 11 1.304 8.920 1.954 1.00 0.00 N ATOM 130 CA ALA A 11 0.718 9.391 3.245 1.00 0.00 C ATOM 131 C ALA A 11 -0.347 10.545 3.162 1.00 0.00 C ATOM 132 O ALA A 11 -0.026 11.701 2.871 1.00 0.00 O ATOM 133 CB ALA A 11 1.925 9.763 4.127 1.00 0.00 C ATOM 0 H ALA A 11 2.318 8.812 1.993 1.00 0.00 H new ATOM 0 HA ALA A 11 0.112 8.588 3.664 1.00 0.00 H new ATOM 0 HB1 ALA A 11 1.572 10.119 5.095 1.00 0.00 H new ATOM 0 HB2 ALA A 11 2.555 8.885 4.271 1.00 0.00 H new ATOM 0 HB3 ALA A 11 2.503 10.549 3.640 1.00 0.00 H new ATOM 139 N GLY A 12 -1.623 10.180 3.358 1.00 0.00 N ATOM 140 CA GLY A 12 -2.775 11.094 3.110 1.00 0.00 C ATOM 141 C GLY A 12 -3.928 10.510 2.254 1.00 0.00 C ATOM 142 O GLY A 12 -5.087 10.701 2.620 1.00 0.00 O ATOM 0 H GLY A 12 -1.896 9.255 3.689 1.00 0.00 H new ATOM 0 HA2 GLY A 12 -3.183 11.403 4.072 1.00 0.00 H new ATOM 0 HA3 GLY A 12 -2.402 11.993 2.619 1.00 0.00 H new ATOM 146 N CYS A 13 -3.645 9.832 1.123 1.00 0.00 N ATOM 147 CA CYS A 13 -4.705 9.277 0.235 1.00 0.00 C ATOM 148 C CYS A 13 -5.299 7.878 0.630 1.00 0.00 C ATOM 149 O CYS A 13 -6.516 7.769 0.799 1.00 0.00 O ATOM 150 CB CYS A 13 -4.162 9.301 -1.210 1.00 0.00 C ATOM 151 SG CYS A 13 -5.523 8.909 -2.326 1.00 0.00 S ATOM 0 H CYS A 13 -2.695 9.652 0.797 1.00 0.00 H new ATOM 0 HA CYS A 13 -5.579 9.919 0.348 1.00 0.00 H new ATOM 0 HB2 CYS A 13 -3.748 10.281 -1.445 1.00 0.00 H new ATOM 0 HB3 CYS A 13 -3.355 8.578 -1.325 1.00 0.00 H new ATOM 156 N GLY A 14 -4.489 6.807 0.724 1.00 0.00 N ATOM 157 CA GLY A 14 -5.014 5.445 1.008 1.00 0.00 C ATOM 158 C GLY A 14 -3.969 4.326 0.877 1.00 0.00 C ATOM 159 O GLY A 14 -2.972 4.314 1.602 1.00 0.00 O ATOM 0 H GLY A 14 -3.476 6.850 0.610 1.00 0.00 H new ATOM 0 HA2 GLY A 14 -5.422 5.429 2.019 1.00 0.00 H new ATOM 0 HA3 GLY A 14 -5.840 5.237 0.327 1.00 0.00 H new ATOM 163 N TYR A 15 -4.235 3.352 0.000 1.00 0.00 N ATOM 164 CA TYR A 15 -3.468 2.078 -0.061 1.00 0.00 C ATOM 165 C TYR A 15 -2.841 1.742 -1.456 1.00 0.00 C ATOM 166 O TYR A 15 -3.115 2.368 -2.478 1.00 0.00 O ATOM 167 CB TYR A 15 -4.431 0.933 0.397 1.00 0.00 C ATOM 168 CG TYR A 15 -5.159 1.071 1.747 1.00 0.00 C ATOM 169 CD1 TYR A 15 -4.445 1.352 2.915 1.00 0.00 C ATOM 170 CD2 TYR A 15 -6.549 0.945 1.802 1.00 0.00 C ATOM 171 CE1 TYR A 15 -5.114 1.491 4.130 1.00 0.00 C ATOM 172 CE2 TYR A 15 -7.216 1.078 3.018 1.00 0.00 C ATOM 173 CZ TYR A 15 -6.499 1.350 4.179 1.00 0.00 C ATOM 174 OH TYR A 15 -7.162 1.494 5.367 1.00 0.00 O ATOM 0 H TYR A 15 -4.983 3.413 -0.690 1.00 0.00 H new ATOM 0 HA TYR A 15 -2.606 2.185 0.597 1.00 0.00 H new ATOM 0 HB2 TYR A 15 -5.190 0.811 -0.376 1.00 0.00 H new ATOM 0 HB3 TYR A 15 -3.854 0.009 0.426 1.00 0.00 H new ATOM 0 HD1 TYR A 15 -3.371 1.462 2.876 1.00 0.00 H new ATOM 0 HD2 TYR A 15 -7.108 0.744 0.900 1.00 0.00 H new ATOM 0 HE1 TYR A 15 -4.560 1.708 5.031 1.00 0.00 H new ATOM 0 HE2 TYR A 15 -8.290 0.970 3.059 1.00 0.00 H new ATOM 0 HH TYR A 15 -8.123 1.365 5.223 1.00 0.00 H new ATOM 184 N ALA A 16 -2.018 0.690 -1.504 1.00 0.00 N ATOM 185 CA ALA A 16 -1.421 0.146 -2.744 1.00 0.00 C ATOM 186 C ALA A 16 -1.537 -1.410 -2.787 1.00 0.00 C ATOM 187 O ALA A 16 -1.375 -2.104 -1.777 1.00 0.00 O ATOM 188 CB ALA A 16 0.059 0.576 -2.764 1.00 0.00 C ATOM 0 H ALA A 16 -1.738 0.177 -0.668 1.00 0.00 H new ATOM 0 HA ALA A 16 -1.949 0.529 -3.617 1.00 0.00 H new ATOM 0 HB1 ALA A 16 0.537 0.193 -3.666 1.00 0.00 H new ATOM 0 HB2 ALA A 16 0.122 1.664 -2.754 1.00 0.00 H new ATOM 0 HB3 ALA A 16 0.566 0.175 -1.887 1.00 0.00 H new ATOM 194 N VAL A 17 -1.748 -1.974 -3.987 1.00 0.00 N ATOM 195 CA VAL A 17 -1.620 -3.457 -4.213 1.00 0.00 C ATOM 196 C VAL A 17 -0.108 -3.921 -4.186 1.00 0.00 C ATOM 197 O VAL A 17 0.214 -4.914 -3.529 1.00 0.00 O ATOM 198 CB VAL A 17 -2.434 -3.897 -5.482 1.00 0.00 C ATOM 199 CG1 VAL A 17 -2.334 -5.411 -5.788 1.00 0.00 C ATOM 200 CG2 VAL A 17 -3.949 -3.576 -5.399 1.00 0.00 C ATOM 0 H VAL A 17 -2.007 -1.447 -4.821 1.00 0.00 H new ATOM 0 HA VAL A 17 -2.078 -3.991 -3.381 1.00 0.00 H new ATOM 0 HB VAL A 17 -1.965 -3.312 -6.273 1.00 0.00 H new ATOM 0 HG11 VAL A 17 -2.921 -5.642 -6.677 1.00 0.00 H new ATOM 0 HG12 VAL A 17 -1.292 -5.679 -5.961 1.00 0.00 H new ATOM 0 HG13 VAL A 17 -2.719 -5.980 -4.941 1.00 0.00 H new ATOM 0 HG21 VAL A 17 -4.442 -3.910 -6.312 1.00 0.00 H new ATOM 0 HG22 VAL A 17 -4.384 -4.091 -4.543 1.00 0.00 H new ATOM 0 HG23 VAL A 17 -4.087 -2.501 -5.284 1.00 0.00 H new ATOM 210 N VAL A 18 0.819 -3.186 -4.834 1.00 0.00 N ATOM 211 CA VAL A 18 2.291 -3.390 -4.675 1.00 0.00 C ATOM 212 C VAL A 18 2.751 -2.551 -3.430 1.00 0.00 C ATOM 213 O VAL A 18 2.751 -1.316 -3.466 1.00 0.00 O ATOM 214 CB VAL A 18 3.047 -3.004 -5.997 1.00 0.00 C ATOM 215 CG1 VAL A 18 4.590 -3.055 -5.868 1.00 0.00 C ATOM 216 CG2 VAL A 18 2.676 -3.893 -7.208 1.00 0.00 C ATOM 0 H VAL A 18 0.579 -2.435 -5.482 1.00 0.00 H new ATOM 0 HA VAL A 18 2.532 -4.438 -4.498 1.00 0.00 H new ATOM 0 HB VAL A 18 2.717 -1.979 -6.168 1.00 0.00 H new ATOM 0 HG11 VAL A 18 5.044 -2.777 -6.819 1.00 0.00 H new ATOM 0 HG12 VAL A 18 4.914 -2.359 -5.094 1.00 0.00 H new ATOM 0 HG13 VAL A 18 4.900 -4.065 -5.600 1.00 0.00 H new ATOM 0 HG21 VAL A 18 3.237 -3.567 -8.084 1.00 0.00 H new ATOM 0 HG22 VAL A 18 2.921 -4.932 -6.986 1.00 0.00 H new ATOM 0 HG23 VAL A 18 1.608 -3.807 -7.409 1.00 0.00 H new