USER MOD reduce.3.24.130724 H: found=0, std=0, add=71, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 70 hydrogens (7 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 11 HYP HD1 : A 11 HYP OD1 : A 11 HYP CG :(short bond) USER MOD NoAdj-H: A 11 HYP H : A 11 HYP N : A 10 TYR C :(H bumps) USER MOD Single : A 1 GLY N :NH3+ 134:sc= 0.0159 (180deg=0) USER MOD Single : A 7 SER OG : rot 180:sc= 0 USER MOD Single : A 10 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 1.559 -0.136 0.066 1.00 4.13 N ATOM 2 CA GLY A 1 2.124 -0.012 -1.265 1.00 11.42 C ATOM 3 C GLY A 1 1.824 -1.215 -2.137 1.00 13.24 C ATOM 4 O GLY A 1 1.785 -2.346 -1.654 1.00 31.55 O ATOM 0 H1 GLY A 1 2.273 0.134 0.773 1.00 4.13 H new ATOM 0 H2 GLY A 1 0.733 0.490 0.152 1.00 4.13 H new ATOM 0 H3 GLY A 1 1.266 -1.121 0.228 1.00 4.13 H new ATOM 0 HA2 GLY A 1 1.730 0.886 -1.741 1.00 11.42 H new ATOM 0 HA3 GLY A 1 3.204 0.116 -1.187 1.00 11.42 H new ATOM 8 N VAL A 2 1.609 -0.971 -3.426 1.00 11.15 N ATOM 9 CA VAL A 2 1.310 -2.043 -4.367 1.00 32.30 C ATOM 10 C VAL A 2 2.003 -1.810 -5.705 1.00 11.45 C ATOM 11 O VAL A 2 1.855 -0.751 -6.317 1.00 34.53 O ATOM 12 CB VAL A 2 -0.206 -2.176 -4.603 1.00 74.12 C ATOM 13 CG1 VAL A 2 -0.787 -0.861 -5.102 1.00 25.33 C ATOM 14 CG2 VAL A 2 -0.496 -3.302 -5.584 1.00 43.05 C ATOM 0 H VAL A 2 1.636 -0.040 -3.842 1.00 11.15 H new ATOM 0 HA VAL A 2 1.684 -2.966 -3.924 1.00 32.30 H new ATOM 0 HB VAL A 2 -0.683 -2.420 -3.654 1.00 74.12 H new ATOM 0 HG11 VAL A 2 -1.859 -0.975 -5.263 1.00 25.33 H new ATOM 0 HG12 VAL A 2 -0.612 -0.081 -4.361 1.00 25.33 H new ATOM 0 HG13 VAL A 2 -0.307 -0.584 -6.040 1.00 25.33 H new ATOM 0 HG21 VAL A 2 -1.572 -3.382 -5.739 1.00 43.05 H new ATOM 0 HG22 VAL A 2 -0.007 -3.091 -6.535 1.00 43.05 H new ATOM 0 HG23 VAL A 2 -0.117 -4.242 -5.182 1.00 43.05 H new ATOM 24 N CYS A 3 2.761 -2.804 -6.154 1.00 34.42 N ATOM 25 CA CYS A 3 3.478 -2.709 -7.420 1.00 13.35 C ATOM 26 C CYS A 3 2.852 -3.623 -8.469 1.00 45.34 C ATOM 27 O CYS A 3 3.031 -4.841 -8.434 1.00 13.42 O ATOM 28 CB CYS A 3 4.951 -3.072 -7.224 1.00 0.24 C ATOM 29 SG CYS A 3 5.917 -1.808 -6.336 1.00 13.32 S ATOM 0 H CYS A 3 2.895 -3.686 -5.659 1.00 34.42 H new ATOM 0 HA CYS A 3 3.409 -1.680 -7.773 1.00 13.35 H new ATOM 0 HB2 CYS A 3 5.013 -4.012 -6.676 1.00 0.24 H new ATOM 0 HB3 CYS A 3 5.405 -3.242 -8.200 1.00 0.24 H new ATOM 34 N CYS A 4 2.119 -3.027 -9.404 1.00 3.54 N ATOM 35 CA CYS A 4 1.467 -3.785 -10.464 1.00 50.11 C ATOM 36 C CYS A 4 2.385 -3.927 -11.675 1.00 12.01 C ATOM 37 O CYS A 4 2.661 -2.954 -12.375 1.00 71.14 O ATOM 38 CB CYS A 4 0.161 -3.104 -10.877 1.00 51.25 C ATOM 39 SG CYS A 4 -1.165 -3.220 -9.633 1.00 63.33 S ATOM 0 H CYS A 4 1.962 -2.020 -9.448 1.00 3.54 H new ATOM 0 HA CYS A 4 1.244 -4.781 -10.080 1.00 50.11 H new ATOM 0 HB2 CYS A 4 0.361 -2.052 -11.082 1.00 51.25 H new ATOM 0 HB3 CYS A 4 -0.189 -3.549 -11.808 1.00 51.25 H new ATOM 44 N GLY A 5 2.854 -5.148 -11.915 1.00 4.41 N ATOM 45 CA GLY A 5 3.736 -5.395 -13.041 1.00 34.30 C ATOM 46 C GLY A 5 3.626 -6.815 -13.562 1.00 12.51 C ATOM 47 O GLY A 5 3.303 -7.736 -12.812 1.00 10.22 O ATOM 0 H GLY A 5 2.639 -5.970 -11.350 1.00 4.41 H new ATOM 0 HA2 GLY A 5 3.499 -4.697 -13.844 1.00 34.30 H new ATOM 0 HA3 GLY A 5 4.766 -5.200 -12.742 1.00 34.30 H new ATOM 51 N VAL A 6 3.893 -6.992 -14.852 1.00 23.21 N ATOM 52 CA VAL A 6 3.822 -8.309 -15.473 1.00 24.40 C ATOM 53 C VAL A 6 2.411 -8.880 -15.391 1.00 61.30 C ATOM 54 O VAL A 6 2.225 -10.095 -15.316 1.00 42.22 O ATOM 55 CB VAL A 6 4.803 -9.296 -14.811 1.00 14.32 C ATOM 56 CG1 VAL A 6 4.990 -10.528 -15.682 1.00 20.50 C ATOM 57 CG2 VAL A 6 6.137 -8.618 -14.538 1.00 12.21 C ATOM 0 H VAL A 6 4.160 -6.240 -15.487 1.00 23.21 H new ATOM 0 HA VAL A 6 4.099 -8.181 -16.519 1.00 24.40 H new ATOM 0 HB VAL A 6 4.382 -9.616 -13.858 1.00 14.32 H new ATOM 0 HG11 VAL A 6 5.686 -11.213 -15.198 1.00 20.50 H new ATOM 0 HG12 VAL A 6 4.030 -11.024 -15.821 1.00 20.50 H new ATOM 0 HG13 VAL A 6 5.389 -10.231 -16.652 1.00 20.50 H new ATOM 0 HG21 VAL A 6 6.818 -9.329 -14.070 1.00 12.21 H new ATOM 0 HG22 VAL A 6 6.566 -8.268 -15.477 1.00 12.21 H new ATOM 0 HG23 VAL A 6 5.984 -7.770 -13.871 1.00 12.21 H new ATOM 67 N SER A 7 1.419 -7.996 -15.406 1.00 40.21 N ATOM 68 CA SER A 7 0.023 -8.411 -15.330 1.00 63.32 C ATOM 69 C SER A 7 -0.303 -8.971 -13.949 1.00 5.23 C ATOM 70 O SER A 7 -1.201 -9.799 -13.798 1.00 11.34 O ATOM 71 CB SER A 7 -0.277 -9.461 -16.402 1.00 14.11 C ATOM 72 OG SER A 7 0.202 -9.047 -17.670 1.00 34.03 O ATOM 0 H SER A 7 1.556 -6.987 -15.470 1.00 40.21 H new ATOM 0 HA SER A 7 -0.601 -7.535 -15.504 1.00 63.32 H new ATOM 0 HB2 SER A 7 0.186 -10.409 -16.127 1.00 14.11 H new ATOM 0 HB3 SER A 7 -1.352 -9.635 -16.455 1.00 14.11 H new ATOM 0 HG SER A 7 -0.001 -9.736 -18.337 1.00 34.03 H new ATOM 78 N PHE A 8 0.435 -8.512 -12.943 1.00 31.33 N ATOM 79 CA PHE A 8 0.226 -8.967 -11.573 1.00 3.22 C ATOM 80 C PHE A 8 0.826 -7.980 -10.575 1.00 63.22 C ATOM 81 O PHE A 8 1.935 -7.481 -10.769 1.00 10.41 O ATOM 82 CB PHE A 8 0.845 -10.352 -11.373 1.00 1.33 C ATOM 83 CG PHE A 8 2.271 -10.309 -10.904 1.00 4.02 C ATOM 84 CD1 PHE A 8 2.568 -10.130 -9.562 1.00 64.42 C ATOM 85 CD2 PHE A 8 3.315 -10.448 -11.804 1.00 40.14 C ATOM 86 CE1 PHE A 8 3.880 -10.090 -9.128 1.00 50.25 C ATOM 87 CE2 PHE A 8 4.629 -10.409 -11.376 1.00 52.34 C ATOM 88 CZ PHE A 8 4.911 -10.230 -10.036 1.00 64.44 C ATOM 0 H PHE A 8 1.182 -7.826 -13.051 1.00 31.33 H new ATOM 0 HA PHE A 8 -0.848 -9.028 -11.396 1.00 3.22 H new ATOM 0 HB2 PHE A 8 0.249 -10.906 -10.648 1.00 1.33 H new ATOM 0 HB3 PHE A 8 0.796 -10.902 -12.313 1.00 1.33 H new ATOM 0 HD1 PHE A 8 1.766 -10.021 -8.847 1.00 64.42 H new ATOM 0 HD2 PHE A 8 3.100 -10.589 -12.853 1.00 40.14 H new ATOM 0 HE1 PHE A 8 4.098 -9.949 -8.080 1.00 50.25 H new ATOM 0 HE2 PHE A 8 5.433 -10.518 -12.088 1.00 52.34 H new ATOM 0 HZ PHE A 8 5.937 -10.200 -9.699 1.00 64.44 H new ATOM 98 N CYS A 9 0.085 -7.704 -9.507 1.00 43.34 N ATOM 99 CA CYS A 9 0.541 -6.777 -8.479 1.00 5.42 C ATOM 100 C CYS A 9 1.053 -7.531 -7.255 1.00 15.13 C ATOM 101 O CYS A 9 0.576 -8.622 -6.941 1.00 62.23 O ATOM 102 CB CYS A 9 -0.593 -5.833 -8.073 1.00 61.54 C ATOM 103 SG CYS A 9 -1.569 -5.199 -9.475 1.00 2.23 S ATOM 0 H CYS A 9 -0.834 -8.110 -9.331 1.00 43.34 H new ATOM 0 HA CYS A 9 1.362 -6.191 -8.893 1.00 5.42 H new ATOM 0 HB2 CYS A 9 -1.259 -6.356 -7.387 1.00 61.54 H new ATOM 0 HB3 CYS A 9 -0.171 -4.989 -7.526 1.00 61.54 H new ATOM 108 N TYR A 10 2.024 -6.942 -6.567 1.00 1.41 N ATOM 109 CA TYR A 10 2.602 -7.558 -5.378 1.00 73.15 C ATOM 110 C TYR A 10 2.812 -6.524 -4.276 1.00 64.43 C ATOM 111 O TYR A 10 3.014 -5.337 -4.533 1.00 74.31 O ATOM 112 CB TYR A 10 3.931 -8.231 -5.723 1.00 24.34 C ATOM 113 CG TYR A 10 4.884 -7.337 -6.483 1.00 3.53 C ATOM 114 CD1 TYR A 10 4.744 -7.143 -7.851 1.00 53.05 C ATOM 115 CD2 TYR A 10 5.925 -6.686 -5.833 1.00 4.43 C ATOM 116 CE1 TYR A 10 5.612 -6.327 -8.550 1.00 62.04 C ATOM 117 CE2 TYR A 10 6.798 -5.867 -6.523 1.00 53.31 C ATOM 118 CZ TYR A 10 6.637 -5.691 -7.882 1.00 2.23 C ATOM 119 OH TYR A 10 7.505 -4.877 -8.573 1.00 51.14 O ATOM 0 H TYR A 10 2.428 -6.038 -6.812 1.00 1.41 H new ATOM 0 HA TYR A 10 1.904 -8.312 -5.014 1.00 73.15 H new ATOM 0 HB2 TYR A 10 4.412 -8.560 -4.802 1.00 24.34 H new ATOM 0 HB3 TYR A 10 3.733 -9.124 -6.316 1.00 24.34 H new ATOM 0 HD1 TYR A 10 3.942 -7.639 -8.378 1.00 53.05 H new ATOM 0 HD2 TYR A 10 6.054 -6.823 -4.769 1.00 4.43 H new ATOM 0 HE1 TYR A 10 5.489 -6.188 -9.614 1.00 62.04 H new ATOM 0 HE2 TYR A 10 7.601 -5.368 -6.002 1.00 53.31 H new ATOM 0 HH TYR A 10 8.168 -4.505 -7.954 1.00 51.14 H new HETATM 129 N HYP A 11 2.766 -6.986 -3.018 1.00 12.54 N HETATM 130 CA HYP A 11 2.950 -6.119 -1.850 1.00 2.13 C HETATM 131 C HYP A 11 4.386 -5.621 -1.718 1.00 75.13 C HETATM 132 O HYP A 11 5.175 -6.167 -0.947 1.00 33.14 O HETATM 133 CB HYP A 11 2.590 -7.029 -0.673 1.00 12.44 C HETATM 134 CG HYP A 11 2.848 -8.410 -1.168 1.00 41.41 C HETATM 135 CD HYP A 11 2.530 -8.389 -2.638 1.00 0.54 C HETATM 136 OD1 HYP A 11 2.205 -9.109 -0.656 1.00 35.33 O HETATM 0 HD23 HYP A 11 1.500 -8.690 -2.831 1.00 0.54 H new HETATM 0 HD22 HYP A 11 3.171 -9.070 -3.198 1.00 0.54 H new HETATM 0 HG HYP A 11 3.878 -8.718 -0.989 1.00 41.41 H new HETATM 0 HB3 HYP A 11 3.198 -6.802 0.203 1.00 12.44 H new HETATM 0 HB2 HYP A 11 1.548 -6.902 -0.379 1.00 12.44 H new HETATM 0 HA HYP A 11 2.341 -5.217 -1.912 1.00 2.13 H new ATOM 144 N CYS A 12 4.718 -4.581 -2.476 1.00 31.21 N ATOM 145 CA CYS A 12 6.058 -4.009 -2.444 1.00 44.04 C ATOM 146 C CYS A 12 6.155 -2.907 -1.394 1.00 12.35 C ATOM 147 O CYS A 12 6.963 -1.987 -1.518 1.00 4.24 O ATOM 148 CB CYS A 12 6.430 -3.451 -3.820 1.00 31.32 C ATOM 149 SG CYS A 12 5.377 -2.071 -4.372 1.00 75.50 S ATOM 0 H CYS A 12 4.077 -4.117 -3.120 1.00 31.21 H new ATOM 0 HA CYS A 12 6.757 -4.802 -2.179 1.00 44.04 H new ATOM 0 HB2 CYS A 12 7.467 -3.116 -3.796 1.00 31.32 H new ATOM 0 HB3 CYS A 12 6.372 -4.255 -4.554 1.00 31.32 H new TER 154 CYS A 12