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 57:sc= 0.241 USER MOD Single : A 7 CYS SG : rot -23:sc= 0.261 USER MOD Single : A 8 ASN : amide:sc= 0.279 K(o=0.28,f=-2!) USER MOD Single : A 15 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 1 -2.977 5.571 -3.288 1.00 0.00 N ATOM 2 CA CYS A 1 -4.317 6.195 -3.049 1.00 0.00 C ATOM 3 C CYS A 1 -5.628 5.339 -3.197 1.00 0.00 C ATOM 4 O CYS A 1 -6.715 5.882 -2.984 1.00 0.00 O ATOM 5 CB CYS A 1 -4.381 7.486 -3.899 1.00 0.00 C ATOM 6 SG CYS A 1 -5.579 8.582 -3.116 1.00 0.00 S ATOM 0 H3 CYS A 1 -2.232 6.283 -3.145 1.00 0.00 H new ATOM 0 HA CYS A 1 -4.344 6.365 -1.973 1.00 0.00 H new ATOM 0 HB2 CYS A 1 -3.401 7.961 -3.951 1.00 0.00 H new ATOM 0 HB3 CYS A 1 -4.679 7.258 -4.922 1.00 0.00 H new ATOM 11 N LEU A 2 -5.592 4.039 -3.538 1.00 0.00 N ATOM 12 CA LEU A 2 -6.831 3.219 -3.723 1.00 0.00 C ATOM 13 C LEU A 2 -7.443 2.625 -2.402 1.00 0.00 C ATOM 14 O LEU A 2 -6.803 2.590 -1.348 1.00 0.00 O ATOM 15 CB LEU A 2 -6.578 2.214 -4.896 1.00 0.00 C ATOM 16 CG LEU A 2 -6.238 0.728 -4.602 1.00 0.00 C ATOM 17 CD1 LEU A 2 -6.112 -0.030 -5.925 1.00 0.00 C ATOM 18 CD2 LEU A 2 -4.948 0.540 -3.801 1.00 0.00 C ATOM 0 H LEU A 2 -4.726 3.522 -3.694 1.00 0.00 H new ATOM 0 HA LEU A 2 -7.656 3.868 -4.018 1.00 0.00 H new ATOM 0 HB2 LEU A 2 -7.469 2.222 -5.524 1.00 0.00 H new ATOM 0 HB3 LEU A 2 -5.762 2.618 -5.495 1.00 0.00 H new ATOM 0 HG LEU A 2 -7.052 0.338 -3.991 1.00 0.00 H new ATOM 0 HD11 LEU A 2 -5.873 -1.074 -5.725 1.00 0.00 H new ATOM 0 HD12 LEU A 2 -7.055 0.029 -6.469 1.00 0.00 H new ATOM 0 HD13 LEU A 2 -5.318 0.415 -6.525 1.00 0.00 H new ATOM 0 HD21 LEU A 2 -4.775 -0.523 -3.634 1.00 0.00 H new ATOM 0 HD22 LEU A 2 -4.110 0.961 -4.357 1.00 0.00 H new ATOM 0 HD23 LEU A 2 -5.038 1.048 -2.841 1.00 0.00 H new ATOM 30 N GLY A 3 -8.687 2.120 -2.473 1.00 0.00 N ATOM 31 CA GLY A 3 -9.360 1.465 -1.304 1.00 0.00 C ATOM 32 C GLY A 3 -9.598 -0.060 -1.404 1.00 0.00 C ATOM 33 O GLY A 3 -10.710 -0.529 -1.165 1.00 0.00 O ATOM 0 H GLY A 3 -9.257 2.146 -3.318 1.00 0.00 H new ATOM 0 HA2 GLY A 3 -8.761 1.658 -0.414 1.00 0.00 H new ATOM 0 HA3 GLY A 3 -10.324 1.950 -1.151 1.00 0.00 H new ATOM 37 N ILE A 4 -8.554 -0.822 -1.754 1.00 0.00 N ATOM 38 CA ILE A 4 -8.608 -2.309 -1.905 1.00 0.00 C ATOM 39 C ILE A 4 -7.378 -2.968 -1.180 1.00 0.00 C ATOM 40 O ILE A 4 -7.569 -3.867 -0.358 1.00 0.00 O ATOM 41 CB ILE A 4 -8.763 -2.763 -3.411 1.00 0.00 C ATOM 42 CG1 ILE A 4 -10.007 -2.192 -4.164 1.00 0.00 C ATOM 43 CG2 ILE A 4 -8.820 -4.304 -3.539 1.00 0.00 C ATOM 44 CD1 ILE A 4 -9.719 -0.898 -4.941 1.00 0.00 C ATOM 0 H ILE A 4 -7.631 -0.433 -1.946 1.00 0.00 H new ATOM 0 HA ILE A 4 -9.512 -2.670 -1.415 1.00 0.00 H new ATOM 0 HB ILE A 4 -7.872 -2.347 -3.881 1.00 0.00 H new ATOM 0 HG12 ILE A 4 -10.379 -2.946 -4.857 1.00 0.00 H new ATOM 0 HG13 ILE A 4 -10.802 -2.003 -3.443 1.00 0.00 H new ATOM 0 HG21 ILE A 4 -8.927 -4.578 -4.589 1.00 0.00 H new ATOM 0 HG22 ILE A 4 -7.901 -4.736 -3.143 1.00 0.00 H new ATOM 0 HG23 ILE A 4 -9.672 -4.685 -2.976 1.00 0.00 H new ATOM 0 HD11 ILE A 4 -10.629 -0.562 -5.438 1.00 0.00 H new ATOM 0 HD12 ILE A 4 -9.376 -0.127 -4.250 1.00 0.00 H new ATOM 0 HD13 ILE A 4 -8.947 -1.086 -5.687 1.00 0.00 H new ATOM 56 N GLY A 5 -6.126 -2.573 -1.506 1.00 0.00 N ATOM 57 CA GLY A 5 -4.909 -3.175 -0.883 1.00 0.00 C ATOM 58 C GLY A 5 -4.647 -2.912 0.621 1.00 0.00 C ATOM 59 O GLY A 5 -5.295 -2.081 1.257 1.00 0.00 O ATOM 0 H GLY A 5 -5.925 -1.845 -2.192 1.00 0.00 H new ATOM 0 HA2 GLY A 5 -4.961 -4.254 -1.028 1.00 0.00 H new ATOM 0 HA3 GLY A 5 -4.041 -2.820 -1.439 1.00 0.00 H new ATOM 63 N SER A 6 -3.680 -3.639 1.193 1.00 0.00 N ATOM 64 CA SER A 6 -3.387 -3.579 2.660 1.00 0.00 C ATOM 65 C SER A 6 -2.034 -2.885 3.052 1.00 0.00 C ATOM 66 O SER A 6 -1.207 -3.485 3.747 1.00 0.00 O ATOM 67 CB SER A 6 -3.520 -5.035 3.183 1.00 0.00 C ATOM 68 OG SER A 6 -2.425 -5.856 2.764 1.00 0.00 O ATOM 0 H SER A 6 -3.078 -4.280 0.676 1.00 0.00 H new ATOM 0 HA SER A 6 -4.104 -2.917 3.146 1.00 0.00 H new ATOM 0 HB2 SER A 6 -3.571 -5.026 4.272 1.00 0.00 H new ATOM 0 HB3 SER A 6 -4.455 -5.466 2.824 1.00 0.00 H new ATOM 0 HG SER A 6 -1.583 -5.459 3.069 1.00 0.00 H new ATOM 74 N CYS A 7 -1.808 -1.622 2.633 1.00 0.00 N ATOM 75 CA CYS A 7 -0.587 -0.833 2.998 1.00 0.00 C ATOM 76 C CYS A 7 -0.793 0.699 2.703 1.00 0.00 C ATOM 77 O CYS A 7 -1.806 1.264 3.119 1.00 0.00 O ATOM 78 CB CYS A 7 0.706 -1.499 2.438 1.00 0.00 C ATOM 79 SG CYS A 7 0.640 -1.747 0.656 1.00 0.00 S ATOM 0 H CYS A 7 -2.457 -1.112 2.034 1.00 0.00 H new ATOM 0 HA CYS A 7 -0.429 -0.860 4.076 1.00 0.00 H new ATOM 0 HB2 CYS A 7 1.566 -0.876 2.683 1.00 0.00 H new ATOM 0 HB3 CYS A 7 0.858 -2.460 2.930 1.00 0.00 H new ATOM 0 HG CYS A 7 -0.600 -1.791 0.270 1.00 0.00 H new ATOM 84 N ASN A 8 0.142 1.402 2.031 1.00 0.00 N ATOM 85 CA ASN A 8 0.023 2.857 1.726 1.00 0.00 C ATOM 86 C ASN A 8 0.686 3.206 0.350 1.00 0.00 C ATOM 87 O ASN A 8 1.800 2.764 0.041 1.00 0.00 O ATOM 88 CB ASN A 8 0.576 3.669 2.935 1.00 0.00 C ATOM 89 CG ASN A 8 0.537 5.194 2.821 1.00 0.00 C ATOM 90 OD1 ASN A 8 1.563 5.857 2.817 1.00 0.00 O ATOM 91 ND2 ASN A 8 -0.613 5.811 2.708 1.00 0.00 N ATOM 0 H ASN A 8 1.004 0.984 1.681 1.00 0.00 H new ATOM 0 HA ASN A 8 -1.022 3.139 1.601 1.00 0.00 H new ATOM 0 HB2 ASN A 8 0.013 3.381 3.823 1.00 0.00 H new ATOM 0 HB3 ASN A 8 1.610 3.368 3.101 1.00 0.00 H new ATOM 0 HD21 ASN A 8 -0.640 6.827 2.619 1.00 0.00 H new ATOM 0 HD22 ASN A 8 -1.481 5.276 2.709 1.00 0.00 H new ATOM 98 N ASP A 9 -0.028 4.037 -0.431 1.00 0.00 N ATOM 99 CA ASP A 9 0.465 4.601 -1.721 1.00 0.00 C ATOM 100 C ASP A 9 1.356 5.859 -1.481 1.00 0.00 C ATOM 101 O ASP A 9 2.552 5.829 -1.784 1.00 0.00 O ATOM 102 CB ASP A 9 -0.694 4.785 -2.757 1.00 0.00 C ATOM 103 CG ASP A 9 -2.003 5.530 -2.357 1.00 0.00 C ATOM 104 OD1 ASP A 9 -2.132 6.020 -1.232 1.00 0.00 O ATOM 0 H ASP A 9 -0.971 4.344 -0.192 1.00 0.00 H new ATOM 0 HA ASP A 9 1.128 3.877 -2.194 1.00 0.00 H new ATOM 0 HB2 ASP A 9 -0.276 5.308 -3.617 1.00 0.00 H new ATOM 0 HB3 ASP A 9 -0.981 3.790 -3.098 1.00 0.00 H new ATOM 109 N PHE A 10 0.782 6.936 -0.915 1.00 0.00 N ATOM 110 CA PHE A 10 1.488 8.163 -0.510 1.00 0.00 C ATOM 111 C PHE A 10 0.747 8.648 0.782 1.00 0.00 C ATOM 112 O PHE A 10 -0.477 8.834 0.788 1.00 0.00 O ATOM 113 CB PHE A 10 1.453 9.176 -1.688 1.00 0.00 C ATOM 114 CG PHE A 10 2.381 10.385 -1.525 1.00 0.00 C ATOM 115 CD1 PHE A 10 2.043 11.429 -0.658 1.00 0.00 C ATOM 116 CD2 PHE A 10 3.569 10.452 -2.257 1.00 0.00 C ATOM 117 CE1 PHE A 10 2.897 12.520 -0.511 1.00 0.00 C ATOM 118 CE2 PHE A 10 4.419 11.547 -2.115 1.00 0.00 C ATOM 119 CZ PHE A 10 4.083 12.579 -1.241 1.00 0.00 C ATOM 0 H PHE A 10 -0.219 6.977 -0.721 1.00 0.00 H new ATOM 0 HA PHE A 10 2.545 8.024 -0.284 1.00 0.00 H new ATOM 0 HB2 PHE A 10 1.719 8.653 -2.606 1.00 0.00 H new ATOM 0 HB3 PHE A 10 0.431 9.534 -1.810 1.00 0.00 H new ATOM 0 HD1 PHE A 10 1.118 11.389 -0.101 1.00 0.00 H new ATOM 0 HD2 PHE A 10 3.829 9.653 -2.935 1.00 0.00 H new ATOM 0 HE1 PHE A 10 2.640 13.320 0.168 1.00 0.00 H new ATOM 0 HE2 PHE A 10 5.337 11.596 -2.682 1.00 0.00 H new ATOM 0 HZ PHE A 10 4.743 13.426 -1.129 1.00 0.00 H new ATOM 129 N ALA A 11 1.497 8.816 1.877 1.00 0.00 N ATOM 130 CA ALA A 11 0.983 9.207 3.225 1.00 0.00 C ATOM 131 C ALA A 11 -0.178 10.266 3.291 1.00 0.00 C ATOM 132 O ALA A 11 0.000 11.431 2.924 1.00 0.00 O ATOM 133 CB ALA A 11 2.220 9.661 4.021 1.00 0.00 C ATOM 0 H ALA A 11 2.508 8.684 1.866 1.00 0.00 H new ATOM 0 HA ALA A 11 0.479 8.337 3.647 1.00 0.00 H new ATOM 0 HB1 ALA A 11 1.917 9.963 5.023 1.00 0.00 H new ATOM 0 HB2 ALA A 11 2.931 8.838 4.090 1.00 0.00 H new ATOM 0 HB3 ALA A 11 2.689 10.504 3.514 1.00 0.00 H new ATOM 139 N GLY A 12 -1.379 9.821 3.701 1.00 0.00 N ATOM 140 CA GLY A 12 -2.616 10.660 3.638 1.00 0.00 C ATOM 141 C GLY A 12 -3.697 10.284 2.588 1.00 0.00 C ATOM 142 O GLY A 12 -4.877 10.517 2.845 1.00 0.00 O ATOM 0 H GLY A 12 -1.532 8.887 4.081 1.00 0.00 H new ATOM 0 HA2 GLY A 12 -3.084 10.639 4.622 1.00 0.00 H new ATOM 0 HA3 GLY A 12 -2.312 11.690 3.451 1.00 0.00 H new ATOM 146 N CYS A 13 -3.322 9.743 1.416 1.00 0.00 N ATOM 147 CA CYS A 13 -4.285 9.412 0.322 1.00 0.00 C ATOM 148 C CYS A 13 -5.081 8.064 0.481 1.00 0.00 C ATOM 149 O CYS A 13 -6.307 8.059 0.348 1.00 0.00 O ATOM 150 CB CYS A 13 -3.513 9.504 -1.022 1.00 0.00 C ATOM 151 SG CYS A 13 -4.570 10.114 -2.347 1.00 0.00 S ATOM 0 H CYS A 13 -2.353 9.520 1.190 1.00 0.00 H new ATOM 0 HA CYS A 13 -5.092 10.143 0.363 1.00 0.00 H new ATOM 0 HB2 CYS A 13 -2.655 10.166 -0.906 1.00 0.00 H new ATOM 0 HB3 CYS A 13 -3.124 8.521 -1.288 1.00 0.00 H new ATOM 156 N GLY A 14 -4.402 6.929 0.726 1.00 0.00 N ATOM 157 CA GLY A 14 -5.063 5.600 0.861 1.00 0.00 C ATOM 158 C GLY A 14 -4.068 4.425 0.874 1.00 0.00 C ATOM 159 O GLY A 14 -3.065 4.455 1.591 1.00 0.00 O ATOM 0 H GLY A 14 -3.389 6.897 0.837 1.00 0.00 H new ATOM 0 HA2 GLY A 14 -5.646 5.584 1.782 1.00 0.00 H new ATOM 0 HA3 GLY A 14 -5.764 5.465 0.037 1.00 0.00 H new ATOM 163 N TYR A 15 -4.383 3.370 0.121 1.00 0.00 N ATOM 164 CA TYR A 15 -3.637 2.080 0.161 1.00 0.00 C ATOM 165 C TYR A 15 -2.884 1.747 -1.172 1.00 0.00 C ATOM 166 O TYR A 15 -2.963 2.472 -2.166 1.00 0.00 O ATOM 167 CB TYR A 15 -4.650 0.962 0.560 1.00 0.00 C ATOM 168 CG TYR A 15 -5.591 1.152 1.771 1.00 0.00 C ATOM 169 CD1 TYR A 15 -5.158 1.747 2.962 1.00 0.00 C ATOM 170 CD2 TYR A 15 -6.918 0.731 1.660 1.00 0.00 C ATOM 171 CE1 TYR A 15 -6.039 1.905 4.029 1.00 0.00 C ATOM 172 CE2 TYR A 15 -7.798 0.886 2.728 1.00 0.00 C ATOM 173 CZ TYR A 15 -7.358 1.470 3.912 1.00 0.00 C ATOM 174 OH TYR A 15 -8.229 1.629 4.954 1.00 0.00 O ATOM 0 H TYR A 15 -5.161 3.371 -0.539 1.00 0.00 H new ATOM 0 HA TYR A 15 -2.841 2.156 0.901 1.00 0.00 H new ATOM 0 HB2 TYR A 15 -5.279 0.773 -0.310 1.00 0.00 H new ATOM 0 HB3 TYR A 15 -4.073 0.055 0.740 1.00 0.00 H new ATOM 0 HD1 TYR A 15 -4.136 2.085 3.054 1.00 0.00 H new ATOM 0 HD2 TYR A 15 -7.264 0.283 0.740 1.00 0.00 H new ATOM 0 HE1 TYR A 15 -5.701 2.364 4.946 1.00 0.00 H new ATOM 0 HE2 TYR A 15 -8.821 0.553 2.637 1.00 0.00 H new ATOM 0 HH TYR A 15 -9.107 1.272 4.704 1.00 0.00 H new ATOM 184 N ALA A 16 -2.166 0.612 -1.222 1.00 0.00 N ATOM 185 CA ALA A 16 -1.487 0.137 -2.457 1.00 0.00 C ATOM 186 C ALA A 16 -1.474 -1.420 -2.563 1.00 0.00 C ATOM 187 O ALA A 16 -1.329 -2.138 -1.567 1.00 0.00 O ATOM 188 CB ALA A 16 -0.061 0.727 -2.497 1.00 0.00 C ATOM 0 H ALA A 16 -2.036 -0.003 -0.419 1.00 0.00 H new ATOM 0 HA ALA A 16 -2.047 0.486 -3.325 1.00 0.00 H new ATOM 0 HB1 ALA A 16 0.449 0.386 -3.398 1.00 0.00 H new ATOM 0 HB2 ALA A 16 -0.118 1.816 -2.502 1.00 0.00 H new ATOM 0 HB3 ALA A 16 0.494 0.396 -1.619 1.00 0.00 H new ATOM 194 N VAL A 17 -1.581 -1.945 -3.794 1.00 0.00 N ATOM 195 CA VAL A 17 -1.389 -3.411 -4.075 1.00 0.00 C ATOM 196 C VAL A 17 0.138 -3.815 -4.051 1.00 0.00 C ATOM 197 O VAL A 17 0.494 -4.812 -3.419 1.00 0.00 O ATOM 198 CB VAL A 17 -2.159 -3.838 -5.377 1.00 0.00 C ATOM 199 CG1 VAL A 17 -2.013 -5.340 -5.716 1.00 0.00 C ATOM 200 CG2 VAL A 17 -3.683 -3.554 -5.339 1.00 0.00 C ATOM 0 H VAL A 17 -1.799 -1.391 -4.623 1.00 0.00 H new ATOM 0 HA VAL A 17 -1.839 -3.987 -3.267 1.00 0.00 H new ATOM 0 HB VAL A 17 -1.681 -3.219 -6.137 1.00 0.00 H new ATOM 0 HG11 VAL A 17 -2.570 -5.563 -6.626 1.00 0.00 H new ATOM 0 HG12 VAL A 17 -0.960 -5.578 -5.867 1.00 0.00 H new ATOM 0 HG13 VAL A 17 -2.406 -5.938 -4.894 1.00 0.00 H new ATOM 0 HG21 VAL A 17 -4.137 -3.879 -6.275 1.00 0.00 H new ATOM 0 HG22 VAL A 17 -4.134 -4.098 -4.509 1.00 0.00 H new ATOM 0 HG23 VAL A 17 -3.851 -2.485 -5.206 1.00 0.00 H new ATOM 210 N VAL A 18 1.037 -3.036 -4.689 1.00 0.00 N ATOM 211 CA VAL A 18 2.516 -3.228 -4.574 1.00 0.00 C ATOM 212 C VAL A 18 2.989 -2.336 -3.374 1.00 0.00 C ATOM 213 O VAL A 18 3.005 -1.104 -3.466 1.00 0.00 O ATOM 214 CB VAL A 18 3.233 -2.903 -5.933 1.00 0.00 C ATOM 215 CG1 VAL A 18 4.775 -3.011 -5.852 1.00 0.00 C ATOM 216 CG2 VAL A 18 2.792 -3.814 -7.105 1.00 0.00 C ATOM 0 H VAL A 18 0.771 -2.260 -5.296 1.00 0.00 H new ATOM 0 HA VAL A 18 2.781 -4.266 -4.371 1.00 0.00 H new ATOM 0 HB VAL A 18 2.930 -1.874 -6.124 1.00 0.00 H new ATOM 0 HG11 VAL A 18 5.208 -2.774 -6.824 1.00 0.00 H new ATOM 0 HG12 VAL A 18 5.150 -2.309 -5.107 1.00 0.00 H new ATOM 0 HG13 VAL A 18 5.054 -4.026 -5.568 1.00 0.00 H new ATOM 0 HG21 VAL A 18 3.330 -3.529 -8.009 1.00 0.00 H new ATOM 0 HG22 VAL A 18 3.015 -4.853 -6.862 1.00 0.00 H new ATOM 0 HG23 VAL A 18 1.720 -3.702 -7.270 1.00 0.00 H new