USER MOD reduce.3.24.130724 H: found=0, std=0, add=71, rem=0, adj=2 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+ 180:sc= 0 (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 1.866 -0.168 0.008 1.00 14.14 N ATOM 2 CA GLY A 1 2.407 -0.005 -1.328 1.00 42.20 C ATOM 3 C GLY A 1 2.149 -1.211 -2.209 1.00 43.23 C ATOM 4 O GLY A 1 2.410 -2.346 -1.812 1.00 62.51 O ATOM 0 H1 GLY A 1 2.068 0.683 0.571 1.00 14.14 H new ATOM 0 H2 GLY A 1 0.837 -0.309 -0.049 1.00 14.14 H new ATOM 0 H3 GLY A 1 2.304 -0.995 0.461 1.00 14.14 H new ATOM 0 HA2 GLY A 1 1.967 0.879 -1.789 1.00 42.20 H new ATOM 0 HA3 GLY A 1 3.481 0.171 -1.263 1.00 42.20 H new ATOM 8 N VAL A 2 1.633 -0.965 -3.410 1.00 25.34 N ATOM 9 CA VAL A 2 1.339 -2.040 -4.350 1.00 22.23 C ATOM 10 C VAL A 2 2.032 -1.805 -5.687 1.00 73.34 C ATOM 11 O VAL A 2 1.896 -0.741 -6.291 1.00 14.40 O ATOM 12 CB VAL A 2 -0.176 -2.180 -4.586 1.00 54.11 C ATOM 13 CG1 VAL A 2 -0.756 -0.878 -5.118 1.00 71.11 C ATOM 14 CG2 VAL A 2 -0.463 -3.330 -5.540 1.00 44.31 C ATOM 0 H VAL A 2 1.410 -0.031 -3.754 1.00 25.34 H new ATOM 0 HA VAL A 2 1.716 -2.961 -3.906 1.00 22.23 H new ATOM 0 HB VAL A 2 -0.656 -2.401 -3.632 1.00 54.11 H new ATOM 0 HG11 VAL A 2 -1.828 -0.996 -5.279 1.00 71.11 H new ATOM 0 HG12 VAL A 2 -0.583 -0.081 -4.395 1.00 71.11 H new ATOM 0 HG13 VAL A 2 -0.273 -0.623 -6.062 1.00 71.11 H new ATOM 0 HG21 VAL A 2 -1.539 -3.414 -5.695 1.00 44.31 H new ATOM 0 HG22 VAL A 2 0.028 -3.142 -6.495 1.00 44.31 H new ATOM 0 HG23 VAL A 2 -0.084 -4.259 -5.114 1.00 44.31 H new ATOM 24 N CYS A 3 2.775 -2.807 -6.147 1.00 11.54 N ATOM 25 CA CYS A 3 3.490 -2.710 -7.414 1.00 33.55 C ATOM 26 C CYS A 3 2.860 -3.622 -8.464 1.00 4.44 C ATOM 27 O CYS A 3 3.036 -4.840 -8.430 1.00 40.10 O ATOM 28 CB CYS A 3 4.963 -3.077 -7.221 1.00 54.12 C ATOM 29 SG CYS A 3 5.933 -1.816 -6.333 1.00 74.41 S ATOM 0 H CYS A 3 2.897 -3.695 -5.661 1.00 11.54 H new ATOM 0 HA CYS A 3 3.422 -1.680 -7.764 1.00 33.55 H new ATOM 0 HB2 CYS A 3 5.023 -4.018 -6.674 1.00 54.12 H new ATOM 0 HB3 CYS A 3 5.415 -3.246 -8.198 1.00 54.12 H new ATOM 34 N CYS A 4 2.127 -3.022 -9.395 1.00 73.55 N ATOM 35 CA CYS A 4 1.471 -3.778 -10.456 1.00 13.12 C ATOM 36 C CYS A 4 2.386 -3.920 -11.669 1.00 32.24 C ATOM 37 O CYS A 4 2.663 -2.947 -12.368 1.00 51.10 O ATOM 38 CB CYS A 4 0.165 -3.093 -10.866 1.00 22.44 C ATOM 39 SG CYS A 4 -1.158 -3.209 -9.619 1.00 10.51 S ATOM 0 H CYS A 4 1.972 -2.015 -9.437 1.00 73.55 H new ATOM 0 HA CYS A 4 1.247 -4.774 -10.073 1.00 13.12 H new ATOM 0 HB2 CYS A 4 0.367 -2.041 -11.069 1.00 22.44 H new ATOM 0 HB3 CYS A 4 -0.188 -3.536 -11.797 1.00 22.44 H new ATOM 44 N GLY A 5 2.852 -5.142 -11.911 1.00 40.44 N ATOM 45 CA GLY A 5 3.731 -5.390 -13.040 1.00 14.45 C ATOM 46 C GLY A 5 3.616 -6.808 -13.562 1.00 44.35 C ATOM 47 O GLY A 5 3.293 -7.729 -12.813 1.00 71.42 O ATOM 0 H GLY A 5 2.637 -5.964 -11.346 1.00 40.44 H new ATOM 0 HA2 GLY A 5 3.494 -4.690 -13.842 1.00 14.45 H new ATOM 0 HA3 GLY A 5 4.762 -5.198 -12.743 1.00 14.45 H new ATOM 51 N VAL A 6 3.881 -6.984 -14.853 1.00 41.02 N ATOM 52 CA VAL A 6 3.806 -8.300 -15.476 1.00 71.02 C ATOM 53 C VAL A 6 2.394 -8.868 -15.392 1.00 55.13 C ATOM 54 O VAL A 6 2.205 -10.082 -15.319 1.00 70.11 O ATOM 55 CB VAL A 6 4.785 -9.290 -14.818 1.00 3.44 C ATOM 56 CG1 VAL A 6 4.968 -10.521 -15.691 1.00 63.32 C ATOM 57 CG2 VAL A 6 6.121 -8.615 -14.546 1.00 64.11 C ATOM 0 H VAL A 6 4.149 -6.232 -15.487 1.00 41.02 H new ATOM 0 HA VAL A 6 4.081 -8.170 -16.523 1.00 71.02 H new ATOM 0 HB VAL A 6 4.365 -9.611 -13.865 1.00 3.44 H new ATOM 0 HG11 VAL A 6 5.663 -11.209 -15.209 1.00 63.32 H new ATOM 0 HG12 VAL A 6 4.006 -11.015 -15.830 1.00 63.32 H new ATOM 0 HG13 VAL A 6 5.366 -10.223 -16.661 1.00 63.32 H new ATOM 0 HG21 VAL A 6 6.801 -9.329 -14.081 1.00 64.11 H new ATOM 0 HG22 VAL A 6 6.549 -8.264 -15.485 1.00 64.11 H new ATOM 0 HG23 VAL A 6 5.971 -7.768 -13.877 1.00 64.11 H new ATOM 67 N SER A 7 1.403 -7.981 -15.404 1.00 24.11 N ATOM 68 CA SER A 7 0.007 -8.394 -15.326 1.00 11.42 C ATOM 69 C SER A 7 -0.317 -8.954 -13.944 1.00 74.45 C ATOM 70 O SER A 7 -1.218 -9.781 -13.793 1.00 5.41 O ATOM 71 CB SER A 7 -0.298 -9.441 -16.398 1.00 53.24 C ATOM 72 OG SER A 7 0.179 -9.026 -17.667 1.00 20.14 O ATOM 0 H SER A 7 1.542 -6.972 -15.467 1.00 24.11 H new ATOM 0 HA SER A 7 -0.616 -7.517 -15.499 1.00 11.42 H new ATOM 0 HB2 SER A 7 0.163 -10.390 -16.125 1.00 53.24 H new ATOM 0 HB3 SER A 7 -1.373 -9.612 -16.448 1.00 53.24 H new ATOM 0 HG SER A 7 -0.027 -9.713 -18.335 1.00 20.14 H new ATOM 78 N PHE A 8 0.423 -8.499 -12.939 1.00 60.03 N ATOM 79 CA PHE A 8 0.216 -8.955 -11.570 1.00 21.13 C ATOM 80 C PHE A 8 0.820 -7.971 -10.572 1.00 23.42 C ATOM 81 O PHE A 8 1.930 -7.474 -10.767 1.00 13.11 O ATOM 82 CB PHE A 8 0.832 -10.342 -11.373 1.00 2.32 C ATOM 83 CG PHE A 8 2.260 -10.303 -10.907 1.00 14.11 C ATOM 84 CD1 PHE A 8 2.560 -10.127 -9.566 1.00 12.23 C ATOM 85 CD2 PHE A 8 3.301 -10.443 -11.810 1.00 1.12 C ATOM 86 CE1 PHE A 8 3.872 -10.090 -9.135 1.00 4.14 C ATOM 87 CE2 PHE A 8 4.616 -10.407 -11.384 1.00 73.35 C ATOM 88 CZ PHE A 8 4.902 -10.232 -10.045 1.00 14.52 C ATOM 0 H PHE A 8 1.172 -7.815 -13.047 1.00 60.03 H new ATOM 0 HA PHE A 8 -0.858 -9.014 -11.391 1.00 21.13 H new ATOM 0 HB2 PHE A 8 0.236 -10.896 -10.647 1.00 2.32 H new ATOM 0 HB3 PHE A 8 0.780 -10.891 -12.313 1.00 2.32 H new ATOM 0 HD1 PHE A 8 1.759 -10.018 -8.850 1.00 12.23 H new ATOM 0 HD2 PHE A 8 3.083 -10.582 -12.859 1.00 1.12 H new ATOM 0 HE1 PHE A 8 4.093 -9.950 -8.087 1.00 4.14 H new ATOM 0 HE2 PHE A 8 5.419 -10.516 -12.098 1.00 73.35 H new ATOM 0 HZ PHE A 8 5.928 -10.206 -9.709 1.00 14.52 H new ATOM 98 N CYS A 9 0.082 -7.695 -9.502 1.00 42.20 N ATOM 99 CA CYS A 9 0.542 -6.770 -8.473 1.00 25.40 C ATOM 100 C CYS A 9 1.054 -7.528 -7.251 1.00 44.40 C ATOM 101 O CYS A 9 0.576 -8.618 -6.938 1.00 64.44 O ATOM 102 CB CYS A 9 -0.589 -5.825 -8.064 1.00 30.31 C ATOM 103 SG CYS A 9 -1.566 -5.186 -9.462 1.00 73.31 S ATOM 0 H CYS A 9 -0.838 -8.099 -9.325 1.00 42.20 H new ATOM 0 HA CYS A 9 1.363 -6.184 -8.886 1.00 25.40 H new ATOM 0 HB2 CYS A 9 -1.255 -6.348 -7.378 1.00 30.31 H new ATOM 0 HB3 CYS A 9 -0.165 -4.983 -7.516 1.00 30.31 H new ATOM 108 N TYR A 10 2.029 -6.941 -6.564 1.00 74.43 N ATOM 109 CA TYR A 10 2.607 -7.561 -5.378 1.00 2.00 C ATOM 110 C TYR A 10 2.822 -6.530 -4.275 1.00 4.54 C ATOM 111 O TYR A 10 3.026 -5.342 -4.530 1.00 73.40 O ATOM 112 CB TYR A 10 3.935 -8.237 -5.726 1.00 12.42 C ATOM 113 CG TYR A 10 4.888 -7.343 -6.486 1.00 41.33 C ATOM 114 CD1 TYR A 10 4.745 -7.147 -7.855 1.00 4.24 C ATOM 115 CD2 TYR A 10 5.932 -6.695 -5.837 1.00 52.03 C ATOM 116 CE1 TYR A 10 5.614 -6.332 -8.554 1.00 3.41 C ATOM 117 CE2 TYR A 10 6.805 -5.877 -6.528 1.00 55.12 C ATOM 118 CZ TYR A 10 6.642 -5.699 -7.886 1.00 52.53 C ATOM 119 OH TYR A 10 7.510 -4.886 -8.578 1.00 51.53 O ATOM 0 H TYR A 10 2.435 -6.038 -6.808 1.00 74.43 H new ATOM 0 HA TYR A 10 1.908 -8.314 -5.015 1.00 2.00 H new ATOM 0 HB2 TYR A 10 4.416 -8.568 -4.806 1.00 12.42 H new ATOM 0 HB3 TYR A 10 3.735 -9.129 -6.320 1.00 12.42 H new ATOM 0 HD1 TYR A 10 3.941 -7.640 -8.381 1.00 4.24 H new ATOM 0 HD2 TYR A 10 6.063 -6.833 -4.774 1.00 52.03 H new ATOM 0 HE1 TYR A 10 5.489 -6.191 -9.617 1.00 3.41 H new ATOM 0 HE2 TYR A 10 7.610 -5.380 -6.008 1.00 55.12 H new ATOM 0 HH TYR A 10 8.175 -4.516 -7.960 1.00 51.53 H new HETATM 129 N HYP A 11 2.777 -6.992 -3.017 1.00 23.44 N HETATM 130 CA HYP A 11 2.966 -6.128 -1.848 1.00 30.02 C HETATM 131 C HYP A 11 4.403 -5.634 -1.718 1.00 54.54 C HETATM 132 O HYP A 11 5.192 -6.183 -0.949 1.00 42.43 O HETATM 133 CB HYP A 11 2.606 -7.039 -0.671 1.00 51.33 C HETATM 134 CG HYP A 11 2.860 -8.419 -1.169 1.00 61.54 C HETATM 135 CD HYP A 11 2.539 -8.395 -2.638 1.00 61.52 C HETATM 136 OD1 HYP A 11 2.216 -9.119 -0.657 1.00 10.42 O HETATM 0 HD23 HYP A 11 1.508 -8.693 -2.829 1.00 61.52 H new HETATM 0 HD22 HYP A 11 3.177 -9.077 -3.200 1.00 61.52 H new HETATM 0 HG HYP A 11 3.890 -8.729 -0.992 1.00 61.54 H new HETATM 0 HB3 HYP A 11 3.216 -6.815 0.204 1.00 51.33 H new HETATM 0 HB2 HYP A 11 1.565 -6.910 -0.375 1.00 51.33 H new HETATM 0 HA HYP A 11 2.359 -5.225 -1.907 1.00 30.02 H new ATOM 144 N CYS A 12 4.736 -4.593 -2.475 1.00 33.21 N ATOM 145 CA CYS A 12 6.078 -4.024 -2.445 1.00 54.12 C ATOM 146 C CYS A 12 6.178 -2.924 -1.393 1.00 5.43 C ATOM 147 O CYS A 12 5.167 -2.373 -0.958 1.00 11.03 O ATOM 148 CB CYS A 12 6.448 -3.465 -3.820 1.00 55.25 C ATOM 149 SG CYS A 12 5.396 -2.082 -4.369 1.00 34.25 S ATOM 0 H CYS A 12 4.095 -4.127 -3.117 1.00 33.21 H new ATOM 0 HA CYS A 12 6.777 -4.818 -2.183 1.00 54.12 H new ATOM 0 HB2 CYS A 12 7.485 -3.131 -3.797 1.00 55.25 H new ATOM 0 HB3 CYS A 12 6.387 -4.268 -4.555 1.00 55.25 H new TER 154 CYS A 12