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 55:sc= 0.204 USER MOD Single : A 7 CYS SG : rot -30:sc= 0.293 USER MOD Single : A 8 ASN : amide:sc= 0.115 K(o=0.12,f=-1.6!) USER MOD Single : A 15 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 1 -3.026 5.577 -3.358 1.00 0.00 N ATOM 2 CA CYS A 1 -4.358 6.215 -3.109 1.00 0.00 C ATOM 3 C CYS A 1 -5.670 5.366 -3.280 1.00 0.00 C ATOM 4 O CYS A 1 -6.761 5.914 -3.089 1.00 0.00 O ATOM 5 CB CYS A 1 -4.404 7.514 -3.946 1.00 0.00 C ATOM 6 SG CYS A 1 -5.568 8.627 -3.138 1.00 0.00 S ATOM 0 H3 CYS A 1 -2.272 6.275 -3.200 1.00 0.00 H new ATOM 0 HA CYS A 1 -4.391 6.381 -2.032 1.00 0.00 H new ATOM 0 HB2 CYS A 1 -3.415 7.969 -4.006 1.00 0.00 H new ATOM 0 HB3 CYS A 1 -4.720 7.303 -4.968 1.00 0.00 H new ATOM 11 N LEU A 2 -5.628 4.065 -3.617 1.00 0.00 N ATOM 12 CA LEU A 2 -6.862 3.238 -3.807 1.00 0.00 C ATOM 13 C LEU A 2 -7.468 2.653 -2.479 1.00 0.00 C ATOM 14 O LEU A 2 -6.857 2.721 -1.410 1.00 0.00 O ATOM 15 CB LEU A 2 -6.583 2.229 -4.973 1.00 0.00 C ATOM 16 CG LEU A 2 -6.238 0.744 -4.676 1.00 0.00 C ATOM 17 CD1 LEU A 2 -6.061 -0.008 -6.000 1.00 0.00 C ATOM 18 CD2 LEU A 2 -4.971 0.562 -3.837 1.00 0.00 C ATOM 0 H LEU A 2 -4.759 3.552 -3.766 1.00 0.00 H new ATOM 0 HA LEU A 2 -7.698 3.866 -4.115 1.00 0.00 H new ATOM 0 HB2 LEU A 2 -7.464 2.231 -5.615 1.00 0.00 H new ATOM 0 HB3 LEU A 2 -5.760 2.638 -5.560 1.00 0.00 H new ATOM 0 HG LEU A 2 -7.068 0.345 -4.093 1.00 0.00 H new ATOM 0 HD11 LEU A 2 -5.819 -1.051 -5.796 1.00 0.00 H new ATOM 0 HD12 LEU A 2 -6.986 0.044 -6.575 1.00 0.00 H new ATOM 0 HD13 LEU A 2 -5.252 0.447 -6.572 1.00 0.00 H new ATOM 0 HD21 LEU A 2 -4.794 -0.501 -3.670 1.00 0.00 H new ATOM 0 HD22 LEU A 2 -4.120 0.993 -4.365 1.00 0.00 H new ATOM 0 HD23 LEU A 2 -5.095 1.064 -2.877 1.00 0.00 H new ATOM 30 N GLY A 3 -8.668 2.050 -2.550 1.00 0.00 N ATOM 31 CA GLY A 3 -9.307 1.371 -1.373 1.00 0.00 C ATOM 32 C GLY A 3 -9.601 -0.136 -1.534 1.00 0.00 C ATOM 33 O GLY A 3 -10.732 -0.580 -1.348 1.00 0.00 O ATOM 0 H GLY A 3 -9.227 2.011 -3.403 1.00 0.00 H new ATOM 0 HA2 GLY A 3 -8.658 1.503 -0.507 1.00 0.00 H new ATOM 0 HA3 GLY A 3 -10.244 1.881 -1.150 1.00 0.00 H new ATOM 37 N ILE A 4 -8.560 -0.906 -1.867 1.00 0.00 N ATOM 38 CA ILE A 4 -8.619 -2.393 -2.026 1.00 0.00 C ATOM 39 C ILE A 4 -7.396 -3.040 -1.276 1.00 0.00 C ATOM 40 O ILE A 4 -7.588 -3.957 -0.475 1.00 0.00 O ATOM 41 CB ILE A 4 -8.732 -2.837 -3.538 1.00 0.00 C ATOM 42 CG1 ILE A 4 -9.963 -2.272 -4.316 1.00 0.00 C ATOM 43 CG2 ILE A 4 -8.774 -4.378 -3.674 1.00 0.00 C ATOM 44 CD1 ILE A 4 -9.671 -0.967 -5.073 1.00 0.00 C ATOM 0 H ILE A 4 -7.630 -0.523 -2.040 1.00 0.00 H new ATOM 0 HA ILE A 4 -9.535 -2.764 -1.566 1.00 0.00 H new ATOM 0 HB ILE A 4 -7.834 -2.411 -3.986 1.00 0.00 H new ATOM 0 HG12 ILE A 4 -10.309 -3.023 -5.026 1.00 0.00 H new ATOM 0 HG13 ILE A 4 -10.778 -2.099 -3.613 1.00 0.00 H new ATOM 0 HG21 ILE A 4 -8.852 -4.648 -4.727 1.00 0.00 H new ATOM 0 HG22 ILE A 4 -7.862 -4.805 -3.256 1.00 0.00 H new ATOM 0 HG23 ILE A 4 -9.637 -4.767 -3.135 1.00 0.00 H new ATOM 0 HD11 ILE A 4 -10.572 -0.636 -5.589 1.00 0.00 H new ATOM 0 HD12 ILE A 4 -9.355 -0.200 -4.367 1.00 0.00 H new ATOM 0 HD13 ILE A 4 -8.879 -1.138 -5.802 1.00 0.00 H new ATOM 56 N GLY A 5 -6.147 -2.602 -1.554 1.00 0.00 N ATOM 57 CA GLY A 5 -4.933 -3.156 -0.889 1.00 0.00 C ATOM 58 C GLY A 5 -4.732 -2.896 0.624 1.00 0.00 C ATOM 59 O GLY A 5 -5.440 -2.106 1.250 1.00 0.00 O ATOM 0 H GLY A 5 -5.948 -1.867 -2.233 1.00 0.00 H new ATOM 0 HA2 GLY A 5 -4.936 -4.235 -1.042 1.00 0.00 H new ATOM 0 HA3 GLY A 5 -4.061 -2.762 -1.411 1.00 0.00 H new ATOM 63 N SER A 6 -3.738 -3.574 1.210 1.00 0.00 N ATOM 64 CA SER A 6 -3.470 -3.507 2.683 1.00 0.00 C ATOM 65 C SER A 6 -2.101 -2.850 3.084 1.00 0.00 C ATOM 66 O SER A 6 -1.298 -3.460 3.800 1.00 0.00 O ATOM 67 CB SER A 6 -3.657 -4.949 3.226 1.00 0.00 C ATOM 68 OG SER A 6 -2.579 -5.808 2.845 1.00 0.00 O ATOM 0 H SER A 6 -3.096 -4.181 0.700 1.00 0.00 H new ATOM 0 HA SER A 6 -4.177 -2.821 3.150 1.00 0.00 H new ATOM 0 HB2 SER A 6 -3.731 -4.920 4.313 1.00 0.00 H new ATOM 0 HB3 SER A 6 -4.596 -5.358 2.853 1.00 0.00 H new ATOM 0 HG SER A 6 -1.729 -5.412 3.130 1.00 0.00 H new ATOM 74 N CYS A 7 -1.834 -1.605 2.641 1.00 0.00 N ATOM 75 CA CYS A 7 -0.601 -0.838 3.008 1.00 0.00 C ATOM 76 C CYS A 7 -0.780 0.695 2.703 1.00 0.00 C ATOM 77 O CYS A 7 -1.766 1.287 3.142 1.00 0.00 O ATOM 78 CB CYS A 7 0.668 -1.536 2.437 1.00 0.00 C ATOM 79 SG CYS A 7 0.591 -1.730 0.646 1.00 0.00 S ATOM 0 H CYS A 7 -2.459 -1.093 2.019 1.00 0.00 H new ATOM 0 HA CYS A 7 -0.438 -0.857 4.086 1.00 0.00 H new ATOM 0 HB2 CYS A 7 1.551 -0.953 2.700 1.00 0.00 H new ATOM 0 HB3 CYS A 7 0.782 -2.515 2.902 1.00 0.00 H new ATOM 0 HG CYS A 7 -0.649 -1.856 0.276 1.00 0.00 H new ATOM 84 N ASN A 8 0.144 1.365 1.986 1.00 0.00 N ATOM 85 CA ASN A 8 0.040 2.817 1.660 1.00 0.00 C ATOM 86 C ASN A 8 0.633 3.126 0.244 1.00 0.00 C ATOM 87 O ASN A 8 1.703 2.627 -0.124 1.00 0.00 O ATOM 88 CB ASN A 8 0.704 3.630 2.809 1.00 0.00 C ATOM 89 CG ASN A 8 0.630 5.156 2.700 1.00 0.00 C ATOM 90 OD1 ASN A 8 1.637 5.834 2.556 1.00 0.00 O ATOM 91 ND2 ASN A 8 -0.534 5.754 2.735 1.00 0.00 N ATOM 0 H ASN A 8 0.985 0.924 1.613 1.00 0.00 H new ATOM 0 HA ASN A 8 -1.005 3.120 1.597 1.00 0.00 H new ATOM 0 HB2 ASN A 8 0.240 3.333 3.749 1.00 0.00 H new ATOM 0 HB3 ASN A 8 1.754 3.343 2.867 1.00 0.00 H new ATOM 0 HD21 ASN A 8 -0.589 6.768 2.643 1.00 0.00 H new ATOM 0 HD22 ASN A 8 -1.386 5.206 2.854 1.00 0.00 H new ATOM 98 N ASP A 9 -0.074 3.990 -0.503 1.00 0.00 N ATOM 99 CA ASP A 9 0.397 4.543 -1.809 1.00 0.00 C ATOM 100 C ASP A 9 1.289 5.807 -1.601 1.00 0.00 C ATOM 101 O ASP A 9 2.454 5.808 -2.008 1.00 0.00 O ATOM 102 CB ASP A 9 -0.773 4.721 -2.830 1.00 0.00 C ATOM 103 CG ASP A 9 -2.062 5.490 -2.420 1.00 0.00 C ATOM 104 OD1 ASP A 9 -2.188 5.954 -1.285 1.00 0.00 O ATOM 0 H ASP A 9 -0.994 4.334 -0.227 1.00 0.00 H new ATOM 0 HA ASP A 9 1.051 3.808 -2.279 1.00 0.00 H new ATOM 0 HB2 ASP A 9 -0.363 5.223 -3.707 1.00 0.00 H new ATOM 0 HB3 ASP A 9 -1.079 3.724 -3.147 1.00 0.00 H new ATOM 109 N PHE A 10 0.754 6.851 -0.944 1.00 0.00 N ATOM 110 CA PHE A 10 1.482 8.054 -0.510 1.00 0.00 C ATOM 111 C PHE A 10 0.733 8.541 0.782 1.00 0.00 C ATOM 112 O PHE A 10 -0.502 8.591 0.854 1.00 0.00 O ATOM 113 CB PHE A 10 1.529 9.091 -1.667 1.00 0.00 C ATOM 114 CG PHE A 10 2.336 10.347 -1.334 1.00 0.00 C ATOM 115 CD1 PHE A 10 3.715 10.374 -1.551 1.00 0.00 C ATOM 116 CD2 PHE A 10 1.706 11.452 -0.751 1.00 0.00 C ATOM 117 CE1 PHE A 10 4.458 11.500 -1.199 1.00 0.00 C ATOM 118 CE2 PHE A 10 2.451 12.574 -0.395 1.00 0.00 C ATOM 119 CZ PHE A 10 3.825 12.599 -0.622 1.00 0.00 C ATOM 0 H PHE A 10 -0.234 6.880 -0.692 1.00 0.00 H new ATOM 0 HA PHE A 10 2.530 7.876 -0.269 1.00 0.00 H new ATOM 0 HB2 PHE A 10 1.958 8.618 -2.550 1.00 0.00 H new ATOM 0 HB3 PHE A 10 0.510 9.382 -1.924 1.00 0.00 H new ATOM 0 HD1 PHE A 10 4.207 9.520 -1.993 1.00 0.00 H new ATOM 0 HD2 PHE A 10 0.640 11.435 -0.577 1.00 0.00 H new ATOM 0 HE1 PHE A 10 5.524 11.520 -1.373 1.00 0.00 H new ATOM 0 HE2 PHE A 10 1.963 13.425 0.057 1.00 0.00 H new ATOM 0 HZ PHE A 10 4.401 13.472 -0.350 1.00 0.00 H new ATOM 129 N ALA A 11 1.515 8.877 1.812 1.00 0.00 N ATOM 130 CA ALA A 11 1.026 9.317 3.152 1.00 0.00 C ATOM 131 C ALA A 11 -0.144 10.368 3.170 1.00 0.00 C ATOM 132 O ALA A 11 0.010 11.504 2.711 1.00 0.00 O ATOM 133 CB ALA A 11 2.279 9.829 3.887 1.00 0.00 C ATOM 0 H ALA A 11 2.533 8.855 1.751 1.00 0.00 H new ATOM 0 HA ALA A 11 0.549 8.469 3.643 1.00 0.00 H new ATOM 0 HB1 ALA A 11 2.001 10.172 4.884 1.00 0.00 H new ATOM 0 HB2 ALA A 11 3.007 9.022 3.970 1.00 0.00 H new ATOM 0 HB3 ALA A 11 2.716 10.656 3.328 1.00 0.00 H new ATOM 139 N GLY A 12 -1.328 9.947 3.649 1.00 0.00 N ATOM 140 CA GLY A 12 -2.571 10.777 3.566 1.00 0.00 C ATOM 141 C GLY A 12 -3.644 10.395 2.510 1.00 0.00 C ATOM 142 O GLY A 12 -4.817 10.700 2.728 1.00 0.00 O ATOM 0 H GLY A 12 -1.463 9.042 4.099 1.00 0.00 H new ATOM 0 HA2 GLY A 12 -3.048 10.759 4.546 1.00 0.00 H new ATOM 0 HA3 GLY A 12 -2.270 11.807 3.376 1.00 0.00 H new ATOM 146 N CYS A 13 -3.275 9.772 1.378 1.00 0.00 N ATOM 147 CA CYS A 13 -4.234 9.423 0.285 1.00 0.00 C ATOM 148 C CYS A 13 -5.031 8.081 0.480 1.00 0.00 C ATOM 149 O CYS A 13 -6.260 8.082 0.394 1.00 0.00 O ATOM 150 CB CYS A 13 -3.462 9.494 -1.059 1.00 0.00 C ATOM 151 SG CYS A 13 -4.510 10.132 -2.379 1.00 0.00 S ATOM 0 H CYS A 13 -2.314 9.493 1.183 1.00 0.00 H new ATOM 0 HA CYS A 13 -5.041 10.156 0.299 1.00 0.00 H new ATOM 0 HB2 CYS A 13 -2.586 10.133 -0.945 1.00 0.00 H new ATOM 0 HB3 CYS A 13 -3.100 8.501 -1.326 1.00 0.00 H new ATOM 156 N GLY A 14 -4.351 6.942 0.715 1.00 0.00 N ATOM 157 CA GLY A 14 -5.022 5.625 0.903 1.00 0.00 C ATOM 158 C GLY A 14 -4.055 4.425 0.904 1.00 0.00 C ATOM 159 O GLY A 14 -3.043 4.426 1.609 1.00 0.00 O ATOM 0 H GLY A 14 -3.334 6.900 0.781 1.00 0.00 H new ATOM 0 HA2 GLY A 14 -5.569 5.639 1.846 1.00 0.00 H new ATOM 0 HA3 GLY A 14 -5.757 5.486 0.110 1.00 0.00 H new ATOM 163 N TYR A 15 -4.411 3.384 0.151 1.00 0.00 N ATOM 164 CA TYR A 15 -3.722 2.064 0.184 1.00 0.00 C ATOM 165 C TYR A 15 -2.966 1.724 -1.145 1.00 0.00 C ATOM 166 O TYR A 15 -3.045 2.442 -2.144 1.00 0.00 O ATOM 167 CB TYR A 15 -4.804 0.995 0.536 1.00 0.00 C ATOM 168 CG TYR A 15 -5.575 1.185 1.859 1.00 0.00 C ATOM 169 CD1 TYR A 15 -5.031 0.705 3.049 1.00 0.00 C ATOM 170 CD2 TYR A 15 -6.786 1.886 1.892 1.00 0.00 C ATOM 171 CE1 TYR A 15 -5.700 0.888 4.257 1.00 0.00 C ATOM 172 CE2 TYR A 15 -7.456 2.072 3.100 1.00 0.00 C ATOM 173 CZ TYR A 15 -6.914 1.568 4.280 1.00 0.00 C ATOM 174 OH TYR A 15 -7.563 1.757 5.470 1.00 0.00 O ATOM 0 H TYR A 15 -5.189 3.418 -0.508 1.00 0.00 H new ATOM 0 HA TYR A 15 -2.935 2.082 0.938 1.00 0.00 H new ATOM 0 HB2 TYR A 15 -5.529 0.967 -0.277 1.00 0.00 H new ATOM 0 HB3 TYR A 15 -4.319 0.019 0.564 1.00 0.00 H new ATOM 0 HD1 TYR A 15 -4.083 0.187 3.034 1.00 0.00 H new ATOM 0 HD2 TYR A 15 -7.203 2.284 0.979 1.00 0.00 H new ATOM 0 HE1 TYR A 15 -5.278 0.503 5.173 1.00 0.00 H new ATOM 0 HE2 TYR A 15 -8.394 2.606 3.121 1.00 0.00 H new ATOM 0 HH TYR A 15 -8.395 2.250 5.314 1.00 0.00 H new ATOM 184 N ALA A 16 -2.239 0.592 -1.183 1.00 0.00 N ATOM 185 CA ALA A 16 -1.540 0.120 -2.408 1.00 0.00 C ATOM 186 C ALA A 16 -1.528 -1.436 -2.528 1.00 0.00 C ATOM 187 O ALA A 16 -1.419 -2.166 -1.538 1.00 0.00 O ATOM 188 CB ALA A 16 -0.108 0.693 -2.413 1.00 0.00 C ATOM 0 H ALA A 16 -2.116 -0.021 -0.377 1.00 0.00 H new ATOM 0 HA ALA A 16 -2.086 0.481 -3.279 1.00 0.00 H new ATOM 0 HB1 ALA A 16 0.416 0.354 -3.307 1.00 0.00 H new ATOM 0 HB2 ALA A 16 -0.152 1.782 -2.409 1.00 0.00 H new ATOM 0 HB3 ALA A 16 0.425 0.348 -1.527 1.00 0.00 H new ATOM 194 N VAL A 17 -1.588 -1.941 -3.771 1.00 0.00 N ATOM 195 CA VAL A 17 -1.379 -3.399 -4.069 1.00 0.00 C ATOM 196 C VAL A 17 0.150 -3.790 -4.049 1.00 0.00 C ATOM 197 O VAL A 17 0.505 -4.815 -3.462 1.00 0.00 O ATOM 198 CB VAL A 17 -2.145 -3.810 -5.379 1.00 0.00 C ATOM 199 CG1 VAL A 17 -1.973 -5.301 -5.758 1.00 0.00 C ATOM 200 CG2 VAL A 17 -3.673 -3.558 -5.323 1.00 0.00 C ATOM 0 H VAL A 17 -1.779 -1.374 -4.598 1.00 0.00 H new ATOM 0 HA VAL A 17 -1.820 -3.992 -3.268 1.00 0.00 H new ATOM 0 HB VAL A 17 -1.681 -3.165 -6.126 1.00 0.00 H new ATOM 0 HG11 VAL A 17 -2.529 -5.511 -6.672 1.00 0.00 H new ATOM 0 HG12 VAL A 17 -0.917 -5.516 -5.919 1.00 0.00 H new ATOM 0 HG13 VAL A 17 -2.352 -5.928 -4.951 1.00 0.00 H new ATOM 0 HG21 VAL A 17 -4.128 -3.868 -6.264 1.00 0.00 H new ATOM 0 HG22 VAL A 17 -4.107 -4.132 -4.504 1.00 0.00 H new ATOM 0 HG23 VAL A 17 -3.861 -2.497 -5.161 1.00 0.00 H new ATOM 210 N VAL A 18 1.056 -2.980 -4.637 1.00 0.00 N ATOM 211 CA VAL A 18 2.534 -3.190 -4.531 1.00 0.00 C ATOM 212 C VAL A 18 3.018 -2.528 -3.191 1.00 0.00 C ATOM 213 O VAL A 18 3.247 -1.317 -3.112 1.00 0.00 O ATOM 214 CB VAL A 18 3.269 -2.660 -5.816 1.00 0.00 C ATOM 215 CG1 VAL A 18 4.807 -2.820 -5.746 1.00 0.00 C ATOM 216 CG2 VAL A 18 2.821 -3.347 -7.128 1.00 0.00 C ATOM 0 H VAL A 18 0.797 -2.167 -5.196 1.00 0.00 H new ATOM 0 HA VAL A 18 2.784 -4.250 -4.490 1.00 0.00 H new ATOM 0 HB VAL A 18 2.987 -1.607 -5.833 1.00 0.00 H new ATOM 0 HG11 VAL A 18 5.255 -2.436 -6.662 1.00 0.00 H new ATOM 0 HG12 VAL A 18 5.192 -2.262 -4.892 1.00 0.00 H new ATOM 0 HG13 VAL A 18 5.058 -3.875 -5.634 1.00 0.00 H new ATOM 0 HG21 VAL A 18 3.375 -2.925 -7.967 1.00 0.00 H new ATOM 0 HG22 VAL A 18 3.018 -4.417 -7.064 1.00 0.00 H new ATOM 0 HG23 VAL A 18 1.754 -3.183 -7.278 1.00 0.00 H new