USER MOD reduce.3.24.130724 H: found=0, std=0, add=100, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 100 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 Single : A 1 GLY N :NH3+ 143:sc= 0.285 (180deg=0.0347) USER MOD Single : A 5 LYS NZ :NH3+ 148:sc= -1.4! (180deg=-4.76!) USER MOD Single : A 7 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 8 SER OG : rot 73:sc= 1.04 USER MOD Single : A 11 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 4.751 8.101 0.343 1.00 0.00 N ATOM 2 CA GLY A 1 4.120 7.852 1.670 1.00 0.00 C ATOM 3 C GLY A 1 4.625 6.528 2.234 1.00 0.00 C ATOM 4 O GLY A 1 5.804 6.392 2.562 1.00 0.00 O ATOM 0 H1 GLY A 1 4.060 8.551 -0.291 1.00 0.00 H new ATOM 0 H2 GLY A 1 5.572 8.728 0.461 1.00 0.00 H new ATOM 0 H3 GLY A 1 5.061 7.198 -0.069 1.00 0.00 H new ATOM 0 HA2 GLY A 1 4.357 8.665 2.356 1.00 0.00 H new ATOM 0 HA3 GLY A 1 3.035 7.826 1.569 1.00 0.00 H new ATOM 10 N LEU A 2 3.726 5.557 2.345 1.00 0.00 N ATOM 11 CA LEU A 2 4.092 4.247 2.872 1.00 0.00 C ATOM 12 C LEU A 2 4.798 3.420 1.804 1.00 0.00 C ATOM 13 O LEU A 2 5.894 2.905 2.025 1.00 0.00 O ATOM 14 CB LEU A 2 2.837 3.507 3.349 1.00 0.00 C ATOM 15 CG LEU A 2 3.227 2.397 4.336 1.00 0.00 C ATOM 16 CD1 LEU A 2 3.318 2.970 5.753 1.00 0.00 C ATOM 17 CD2 LEU A 2 2.168 1.292 4.306 1.00 0.00 C ATOM 0 H LEU A 2 2.746 5.650 2.080 1.00 0.00 H new ATOM 0 HA LEU A 2 4.771 4.389 3.713 1.00 0.00 H new ATOM 0 HB2 LEU A 2 2.152 4.207 3.828 1.00 0.00 H new ATOM 0 HB3 LEU A 2 2.311 3.079 2.496 1.00 0.00 H new ATOM 0 HG LEU A 2 4.195 1.987 4.049 1.00 0.00 H new ATOM 0 HD11 LEU A 2 3.595 2.178 6.449 1.00 0.00 H new ATOM 0 HD12 LEU A 2 4.072 3.757 5.780 1.00 0.00 H new ATOM 0 HD13 LEU A 2 2.352 3.384 6.041 1.00 0.00 H new ATOM 0 HD21 LEU A 2 2.445 0.504 5.006 1.00 0.00 H new ATOM 0 HD22 LEU A 2 1.201 1.707 4.590 1.00 0.00 H new ATOM 0 HD23 LEU A 2 2.103 0.877 3.300 1.00 0.00 H new ATOM 29 N PHE A 3 4.159 3.297 0.649 1.00 0.00 N ATOM 30 CA PHE A 3 4.729 2.530 -0.452 1.00 0.00 C ATOM 31 C PHE A 3 6.161 2.977 -0.731 1.00 0.00 C ATOM 32 O PHE A 3 6.932 2.261 -1.370 1.00 0.00 O ATOM 33 CB PHE A 3 3.876 2.711 -1.712 1.00 0.00 C ATOM 34 CG PHE A 3 4.112 1.557 -2.658 1.00 0.00 C ATOM 35 CD1 PHE A 3 3.420 0.353 -2.479 1.00 0.00 C ATOM 36 CD2 PHE A 3 5.020 1.691 -3.715 1.00 0.00 C ATOM 37 CE1 PHE A 3 3.636 -0.716 -3.356 1.00 0.00 C ATOM 38 CE2 PHE A 3 5.236 0.621 -4.593 1.00 0.00 C ATOM 39 CZ PHE A 3 4.543 -0.582 -4.413 1.00 0.00 C ATOM 0 H PHE A 3 3.250 3.716 0.450 1.00 0.00 H new ATOM 0 HA PHE A 3 4.739 1.477 -0.171 1.00 0.00 H new ATOM 0 HB2 PHE A 3 2.821 2.764 -1.444 1.00 0.00 H new ATOM 0 HB3 PHE A 3 4.128 3.652 -2.201 1.00 0.00 H new ATOM 0 HD1 PHE A 3 2.719 0.249 -1.664 1.00 0.00 H new ATOM 0 HD2 PHE A 3 5.554 2.619 -3.854 1.00 0.00 H new ATOM 0 HE1 PHE A 3 3.102 -1.645 -3.217 1.00 0.00 H new ATOM 0 HE2 PHE A 3 5.937 0.724 -5.408 1.00 0.00 H new ATOM 0 HZ PHE A 3 4.708 -1.407 -5.090 1.00 0.00 H new ATOM 49 N ASP A 4 6.509 4.162 -0.245 1.00 0.00 N ATOM 50 CA ASP A 4 7.850 4.695 -0.443 1.00 0.00 C ATOM 51 C ASP A 4 8.815 4.094 0.574 1.00 0.00 C ATOM 52 O ASP A 4 10.030 4.115 0.381 1.00 0.00 O ATOM 53 CB ASP A 4 7.827 6.218 -0.294 1.00 0.00 C ATOM 54 CG ASP A 4 7.257 6.858 -1.556 1.00 0.00 C ATOM 55 OD1 ASP A 4 6.085 6.651 -1.823 1.00 0.00 O ATOM 56 OD2 ASP A 4 8.001 7.546 -2.235 1.00 0.00 O ATOM 0 H ASP A 4 5.885 4.769 0.286 1.00 0.00 H new ATOM 0 HA ASP A 4 8.188 4.433 -1.446 1.00 0.00 H new ATOM 0 HB2 ASP A 4 7.224 6.498 0.570 1.00 0.00 H new ATOM 0 HB3 ASP A 4 8.836 6.589 -0.112 1.00 0.00 H new ATOM 61 N LYS A 5 8.262 3.561 1.660 1.00 0.00 N ATOM 62 CA LYS A 5 9.081 2.959 2.706 1.00 0.00 C ATOM 63 C LYS A 5 9.636 1.612 2.247 1.00 0.00 C ATOM 64 O LYS A 5 10.774 1.262 2.558 1.00 0.00 O ATOM 65 CB LYS A 5 8.240 2.774 3.981 1.00 0.00 C ATOM 66 CG LYS A 5 8.986 3.338 5.198 1.00 0.00 C ATOM 67 CD LYS A 5 10.201 2.458 5.518 1.00 0.00 C ATOM 68 CE LYS A 5 9.740 1.074 5.995 1.00 0.00 C ATOM 69 NZ LYS A 5 9.698 0.138 4.836 1.00 0.00 N ATOM 0 H LYS A 5 7.258 3.534 1.838 1.00 0.00 H new ATOM 0 HA LYS A 5 9.919 3.622 2.919 1.00 0.00 H new ATOM 0 HB2 LYS A 5 7.280 3.279 3.868 1.00 0.00 H new ATOM 0 HB3 LYS A 5 8.028 1.716 4.134 1.00 0.00 H new ATOM 0 HG2 LYS A 5 9.309 4.360 4.997 1.00 0.00 H new ATOM 0 HG3 LYS A 5 8.318 3.378 6.059 1.00 0.00 H new ATOM 0 HD2 LYS A 5 10.829 2.355 4.633 1.00 0.00 H new ATOM 0 HD3 LYS A 5 10.810 2.932 6.288 1.00 0.00 H new ATOM 0 HE2 LYS A 5 10.420 0.695 6.758 1.00 0.00 H new ATOM 0 HE3 LYS A 5 8.754 1.146 6.454 1.00 0.00 H new ATOM 0 HZ1 LYS A 5 9.926 -0.824 5.158 1.00 0.00 H new ATOM 0 HZ2 LYS A 5 8.746 0.147 4.417 1.00 0.00 H new ATOM 0 HZ3 LYS A 5 10.393 0.437 4.123 1.00 0.00 H new ATOM 83 N LEU A 6 8.827 0.861 1.507 1.00 0.00 N ATOM 84 CA LEU A 6 9.258 -0.445 1.018 1.00 0.00 C ATOM 85 C LEU A 6 10.266 -0.284 -0.117 1.00 0.00 C ATOM 86 O LEU A 6 11.100 -1.160 -0.347 1.00 0.00 O ATOM 87 CB LEU A 6 8.042 -1.258 0.544 1.00 0.00 C ATOM 88 CG LEU A 6 7.693 -0.901 -0.913 1.00 0.00 C ATOM 89 CD1 LEU A 6 8.543 -1.735 -1.889 1.00 0.00 C ATOM 90 CD2 LEU A 6 6.206 -1.184 -1.162 1.00 0.00 C ATOM 0 H LEU A 6 7.881 1.129 1.235 1.00 0.00 H new ATOM 0 HA LEU A 6 9.743 -0.982 1.834 1.00 0.00 H new ATOM 0 HB2 LEU A 6 8.256 -2.324 0.623 1.00 0.00 H new ATOM 0 HB3 LEU A 6 7.187 -1.056 1.189 1.00 0.00 H new ATOM 0 HG LEU A 6 7.903 0.156 -1.078 1.00 0.00 H new ATOM 0 HD11 LEU A 6 8.284 -1.471 -2.914 1.00 0.00 H new ATOM 0 HD12 LEU A 6 9.600 -1.531 -1.717 1.00 0.00 H new ATOM 0 HD13 LEU A 6 8.348 -2.795 -1.727 1.00 0.00 H new ATOM 0 HD21 LEU A 6 5.955 -0.932 -2.193 1.00 0.00 H new ATOM 0 HD22 LEU A 6 6.002 -2.240 -0.987 1.00 0.00 H new ATOM 0 HD23 LEU A 6 5.602 -0.581 -0.484 1.00 0.00 H new ATOM 102 N LYS A 7 10.185 0.840 -0.821 1.00 0.00 N ATOM 103 CA LYS A 7 11.098 1.103 -1.928 1.00 0.00 C ATOM 104 C LYS A 7 12.475 1.500 -1.401 1.00 0.00 C ATOM 105 O LYS A 7 13.481 1.360 -2.096 1.00 0.00 O ATOM 106 CB LYS A 7 10.538 2.225 -2.812 1.00 0.00 C ATOM 107 CG LYS A 7 9.618 1.631 -3.883 1.00 0.00 C ATOM 108 CD LYS A 7 9.051 2.756 -4.758 1.00 0.00 C ATOM 109 CE LYS A 7 8.706 2.206 -6.144 1.00 0.00 C ATOM 110 NZ LYS A 7 7.952 3.236 -6.914 1.00 0.00 N ATOM 0 H LYS A 7 9.503 1.578 -0.647 1.00 0.00 H new ATOM 0 HA LYS A 7 11.198 0.193 -2.520 1.00 0.00 H new ATOM 0 HB2 LYS A 7 9.987 2.940 -2.202 1.00 0.00 H new ATOM 0 HB3 LYS A 7 11.355 2.771 -3.283 1.00 0.00 H new ATOM 0 HG2 LYS A 7 10.171 0.922 -4.499 1.00 0.00 H new ATOM 0 HG3 LYS A 7 8.805 1.078 -3.412 1.00 0.00 H new ATOM 0 HD2 LYS A 7 8.161 3.179 -4.292 1.00 0.00 H new ATOM 0 HD3 LYS A 7 9.779 3.563 -4.847 1.00 0.00 H new ATOM 0 HE2 LYS A 7 9.617 1.934 -6.676 1.00 0.00 H new ATOM 0 HE3 LYS A 7 8.109 1.299 -6.049 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 7.717 2.863 -7.856 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 7.075 3.475 -6.408 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 8.537 4.090 -7.016 1.00 0.00 H new ATOM 124 N SER A 8 12.511 1.997 -0.168 1.00 0.00 N ATOM 125 CA SER A 8 13.770 2.412 0.441 1.00 0.00 C ATOM 126 C SER A 8 14.503 1.212 1.031 1.00 0.00 C ATOM 127 O SER A 8 15.730 1.129 0.965 1.00 0.00 O ATOM 128 CB SER A 8 13.502 3.439 1.542 1.00 0.00 C ATOM 129 OG SER A 8 12.714 4.498 1.015 1.00 0.00 O ATOM 0 H SER A 8 11.690 2.121 0.425 1.00 0.00 H new ATOM 0 HA SER A 8 14.395 2.860 -0.332 1.00 0.00 H new ATOM 0 HB2 SER A 8 12.985 2.967 2.378 1.00 0.00 H new ATOM 0 HB3 SER A 8 14.444 3.829 1.929 1.00 0.00 H new ATOM 0 HG SER A 8 11.794 4.187 0.883 1.00 0.00 H new ATOM 135 N LEU A 9 13.746 0.286 1.609 1.00 0.00 N ATOM 136 CA LEU A 9 14.337 -0.905 2.209 1.00 0.00 C ATOM 137 C LEU A 9 14.901 -1.826 1.132 1.00 0.00 C ATOM 138 O LEU A 9 15.889 -2.526 1.356 1.00 0.00 O ATOM 139 CB LEU A 9 13.282 -1.657 3.027 1.00 0.00 C ATOM 140 CG LEU A 9 13.968 -2.644 3.982 1.00 0.00 C ATOM 141 CD1 LEU A 9 14.347 -1.932 5.284 1.00 0.00 C ATOM 142 CD2 LEU A 9 13.011 -3.797 4.300 1.00 0.00 C ATOM 0 H LEU A 9 12.729 0.336 1.675 1.00 0.00 H new ATOM 0 HA LEU A 9 15.150 -0.593 2.864 1.00 0.00 H new ATOM 0 HB2 LEU A 9 12.677 -0.950 3.594 1.00 0.00 H new ATOM 0 HB3 LEU A 9 12.606 -2.193 2.360 1.00 0.00 H new ATOM 0 HG LEU A 9 14.869 -3.032 3.506 1.00 0.00 H new ATOM 0 HD11 LEU A 9 14.833 -2.638 5.957 1.00 0.00 H new ATOM 0 HD12 LEU A 9 15.030 -1.111 5.064 1.00 0.00 H new ATOM 0 HD13 LEU A 9 13.448 -1.539 5.759 1.00 0.00 H new ATOM 0 HD21 LEU A 9 13.498 -4.498 4.978 1.00 0.00 H new ATOM 0 HD22 LEU A 9 12.110 -3.403 4.771 1.00 0.00 H new ATOM 0 HD23 LEU A 9 12.742 -4.312 3.378 1.00 0.00 H new ATOM 154 N VAL A 10 14.267 -1.821 -0.036 1.00 0.00 N ATOM 155 CA VAL A 10 14.716 -2.661 -1.141 1.00 0.00 C ATOM 156 C VAL A 10 15.977 -2.083 -1.775 1.00 0.00 C ATOM 157 O VAL A 10 16.768 -2.808 -2.379 1.00 0.00 O ATOM 158 CB VAL A 10 13.612 -2.771 -2.195 1.00 0.00 C ATOM 159 CG1 VAL A 10 14.147 -3.506 -3.427 1.00 0.00 C ATOM 160 CG2 VAL A 10 12.429 -3.550 -1.613 1.00 0.00 C ATOM 0 H VAL A 10 13.447 -1.250 -0.241 1.00 0.00 H new ATOM 0 HA VAL A 10 14.943 -3.653 -0.751 1.00 0.00 H new ATOM 0 HB VAL A 10 13.287 -1.771 -2.483 1.00 0.00 H new ATOM 0 HG11 VAL A 10 13.359 -3.583 -4.176 1.00 0.00 H new ATOM 0 HG12 VAL A 10 14.990 -2.954 -3.843 1.00 0.00 H new ATOM 0 HG13 VAL A 10 14.474 -4.506 -3.141 1.00 0.00 H new ATOM 0 HG21 VAL A 10 11.642 -3.629 -2.362 1.00 0.00 H new ATOM 0 HG22 VAL A 10 12.757 -4.549 -1.325 1.00 0.00 H new ATOM 0 HG23 VAL A 10 12.045 -3.027 -0.737 1.00 0.00 H new ATOM 170 N SER A 11 16.158 -0.774 -1.634 1.00 0.00 N ATOM 171 CA SER A 11 17.328 -0.109 -2.198 1.00 0.00 C ATOM 172 C SER A 11 18.548 -0.325 -1.309 1.00 0.00 C ATOM 173 O SER A 11 19.683 -0.328 -1.785 1.00 0.00 O ATOM 174 CB SER A 11 17.058 1.389 -2.342 1.00 0.00 C ATOM 175 OG SER A 11 18.290 2.071 -2.533 1.00 0.00 O ATOM 0 H SER A 11 15.515 -0.156 -1.138 1.00 0.00 H new ATOM 0 HA SER A 11 17.528 -0.538 -3.180 1.00 0.00 H new ATOM 0 HB2 SER A 11 16.393 1.571 -3.187 1.00 0.00 H new ATOM 0 HB3 SER A 11 16.554 1.767 -1.452 1.00 0.00 H new ATOM 0 HG SER A 11 18.121 3.032 -2.627 1.00 0.00 H new ATOM 181 N ASP A 12 18.306 -0.505 -0.014 1.00 0.00 N ATOM 182 CA ASP A 12 19.393 -0.720 0.934 1.00 0.00 C ATOM 183 C ASP A 12 19.897 -2.157 0.855 1.00 0.00 C ATOM 184 O ASP A 12 21.023 -2.408 0.426 1.00 0.00 O ATOM 185 CB ASP A 12 18.913 -0.423 2.355 1.00 0.00 C ATOM 186 CG ASP A 12 18.649 1.070 2.515 1.00 0.00 C ATOM 187 OD1 ASP A 12 18.946 1.807 1.588 1.00 0.00 O ATOM 188 OD2 ASP A 12 18.154 1.456 3.561 1.00 0.00 O ATOM 0 H ASP A 12 17.374 -0.506 0.400 1.00 0.00 H new ATOM 0 HA ASP A 12 20.211 -0.046 0.679 1.00 0.00 H new ATOM 0 HB2 ASP A 12 18.004 -0.986 2.566 1.00 0.00 H new ATOM 0 HB3 ASP A 12 19.663 -0.747 3.076 1.00 0.00 H new