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 1.527 -0.010 -0.081 1.00 23.43 N ATOM 2 CA GLY A 1 2.303 0.021 -1.307 1.00 2.33 C ATOM 3 C GLY A 1 2.055 -1.192 -2.181 1.00 41.54 C ATOM 4 O GLY A 1 2.271 -2.327 -1.757 1.00 43.22 O ATOM 0 H1 GLY A 1 1.732 0.841 0.481 1.00 23.43 H new ATOM 0 H2 GLY A 1 0.513 -0.036 -0.312 1.00 23.43 H new ATOM 0 H3 GLY A 1 1.779 -0.857 0.468 1.00 23.43 H new ATOM 0 HA2 GLY A 1 2.057 0.924 -1.866 1.00 2.33 H new ATOM 0 HA3 GLY A 1 3.363 0.077 -1.061 1.00 2.33 H new ATOM 8 N VAL A 2 1.598 -0.952 -3.406 1.00 60.25 N ATOM 9 CA VAL A 2 1.319 -2.034 -4.343 1.00 63.04 C ATOM 10 C VAL A 2 2.014 -1.797 -5.679 1.00 41.44 C ATOM 11 O VAL A 2 1.882 -0.730 -6.280 1.00 13.32 O ATOM 12 CB VAL A 2 -0.194 -2.191 -4.585 1.00 23.51 C ATOM 13 CG1 VAL A 2 -0.782 -0.906 -5.145 1.00 42.54 C ATOM 14 CG2 VAL A 2 -0.465 -3.362 -5.518 1.00 21.35 C ATOM 0 H VAL A 2 1.413 -0.018 -3.773 1.00 60.25 H new ATOM 0 HA VAL A 2 1.704 -2.949 -3.893 1.00 63.04 H new ATOM 0 HB VAL A 2 -0.677 -2.397 -3.630 1.00 23.51 H new ATOM 0 HG11 VAL A 2 -1.852 -1.037 -5.309 1.00 42.54 H new ATOM 0 HG12 VAL A 2 -0.620 -0.093 -4.437 1.00 42.54 H new ATOM 0 HG13 VAL A 2 -0.296 -0.666 -6.091 1.00 42.54 H new ATOM 0 HG21 VAL A 2 -1.539 -3.459 -5.678 1.00 21.35 H new ATOM 0 HG22 VAL A 2 0.030 -3.188 -6.473 1.00 21.35 H new ATOM 0 HG23 VAL A 2 -0.081 -4.279 -5.072 1.00 21.35 H new ATOM 24 N CYS A 3 2.755 -2.798 -6.141 1.00 23.32 N ATOM 25 CA CYS A 3 3.472 -2.700 -7.406 1.00 61.15 C ATOM 26 C CYS A 3 2.846 -3.611 -8.458 1.00 71.33 C ATOM 27 O CYS A 3 3.023 -4.829 -8.425 1.00 71.43 O ATOM 28 CB CYS A 3 4.945 -3.065 -7.212 1.00 2.40 C ATOM 29 SG CYS A 3 5.912 -1.804 -6.321 1.00 12.51 S ATOM 0 H CYS A 3 2.875 -3.688 -5.657 1.00 23.32 H new ATOM 0 HA CYS A 3 3.403 -1.670 -7.755 1.00 61.15 H new ATOM 0 HB2 CYS A 3 5.006 -4.007 -6.667 1.00 2.40 H new ATOM 0 HB3 CYS A 3 5.399 -3.232 -8.189 1.00 2.40 H new ATOM 34 N CYS A 4 2.113 -3.012 -9.391 1.00 62.42 N ATOM 35 CA CYS A 4 1.460 -3.768 -10.453 1.00 41.12 C ATOM 36 C CYS A 4 2.378 -3.908 -11.665 1.00 14.05 C ATOM 37 O CYS A 4 2.654 -2.934 -12.363 1.00 2.31 O ATOM 38 CB CYS A 4 0.154 -3.085 -10.865 1.00 4.12 C ATOM 39 SG CYS A 4 -1.171 -3.204 -9.621 1.00 11.51 S ATOM 0 H CYS A 4 1.956 -2.005 -9.433 1.00 62.42 H new ATOM 0 HA CYS A 4 1.237 -4.764 -10.071 1.00 41.12 H new ATOM 0 HB2 CYS A 4 0.355 -2.033 -11.067 1.00 4.12 H new ATOM 0 HB3 CYS A 4 -0.197 -3.528 -11.797 1.00 4.12 H new ATOM 44 N GLY A 5 2.846 -5.128 -11.907 1.00 62.42 N ATOM 45 CA GLY A 5 3.727 -5.374 -13.034 1.00 61.30 C ATOM 46 C GLY A 5 3.616 -6.792 -13.558 1.00 62.31 C ATOM 47 O GLY A 5 3.293 -7.715 -12.810 1.00 12.10 O ATOM 0 H GLY A 5 2.631 -5.950 -11.343 1.00 62.42 H new ATOM 0 HA2 GLY A 5 3.491 -4.674 -13.836 1.00 61.30 H new ATOM 0 HA3 GLY A 5 4.757 -5.180 -12.735 1.00 61.30 H new ATOM 51 N VAL A 6 3.883 -6.967 -14.848 1.00 64.34 N ATOM 52 CA VAL A 6 3.811 -8.283 -15.472 1.00 64.14 C ATOM 53 C VAL A 6 2.400 -8.853 -15.392 1.00 32.13 C ATOM 54 O VAL A 6 2.213 -10.068 -15.319 1.00 52.44 O ATOM 55 CB VAL A 6 4.791 -9.272 -14.812 1.00 51.44 C ATOM 56 CG1 VAL A 6 4.977 -10.503 -15.686 1.00 43.42 C ATOM 57 CG2 VAL A 6 6.126 -8.595 -14.538 1.00 73.41 C ATOM 0 H VAL A 6 4.151 -6.214 -15.482 1.00 64.34 H new ATOM 0 HA VAL A 6 4.088 -8.152 -16.518 1.00 64.14 H new ATOM 0 HB VAL A 6 4.370 -9.593 -13.859 1.00 51.44 H new ATOM 0 HG11 VAL A 6 5.672 -11.190 -15.204 1.00 43.42 H new ATOM 0 HG12 VAL A 6 4.016 -10.998 -15.826 1.00 43.42 H new ATOM 0 HG13 VAL A 6 5.376 -10.204 -16.655 1.00 43.42 H new ATOM 0 HG21 VAL A 6 6.806 -9.308 -14.072 1.00 73.41 H new ATOM 0 HG22 VAL A 6 6.555 -8.244 -15.476 1.00 73.41 H new ATOM 0 HG23 VAL A 6 5.974 -7.748 -13.869 1.00 73.41 H new ATOM 67 N SER A 7 1.408 -7.968 -15.405 1.00 3.20 N ATOM 68 CA SER A 7 0.012 -8.382 -15.330 1.00 23.31 C ATOM 69 C SER A 7 -0.314 -8.945 -13.950 1.00 0.54 C ATOM 70 O SER A 7 -1.213 -9.772 -13.800 1.00 53.03 O ATOM 71 CB SER A 7 -0.289 -9.429 -16.404 1.00 32.42 C ATOM 72 OG SER A 7 0.190 -9.013 -17.671 1.00 20.12 O ATOM 0 H SER A 7 1.546 -6.959 -15.467 1.00 3.20 H new ATOM 0 HA SER A 7 -0.612 -7.505 -15.502 1.00 23.31 H new ATOM 0 HB2 SER A 7 0.173 -10.378 -16.131 1.00 32.42 H new ATOM 0 HB3 SER A 7 -1.364 -9.601 -16.457 1.00 32.42 H new ATOM 0 HG SER A 7 -0.013 -9.700 -18.339 1.00 20.12 H new ATOM 78 N PHE A 8 0.424 -8.489 -12.943 1.00 12.14 N ATOM 79 CA PHE A 8 0.215 -8.946 -11.574 1.00 31.12 C ATOM 80 C PHE A 8 0.816 -7.962 -10.574 1.00 72.31 C ATOM 81 O PHE A 8 1.925 -7.463 -10.767 1.00 13.20 O ATOM 82 CB PHE A 8 0.832 -10.332 -11.377 1.00 24.14 C ATOM 83 CG PHE A 8 2.259 -10.292 -10.908 1.00 12.34 C ATOM 84 CD1 PHE A 8 2.556 -10.117 -9.566 1.00 12.54 C ATOM 85 CD2 PHE A 8 3.302 -10.429 -11.808 1.00 64.35 C ATOM 86 CE1 PHE A 8 3.867 -10.078 -9.132 1.00 24.24 C ATOM 87 CE2 PHE A 8 4.616 -10.392 -11.380 1.00 61.13 C ATOM 88 CZ PHE A 8 4.899 -10.217 -10.040 1.00 32.42 C ATOM 0 H PHE A 8 1.172 -7.804 -13.049 1.00 12.14 H new ATOM 0 HA PHE A 8 -0.859 -9.006 -11.397 1.00 31.12 H new ATOM 0 HB2 PHE A 8 0.235 -10.887 -10.653 1.00 24.14 H new ATOM 0 HB3 PHE A 8 0.782 -10.880 -12.318 1.00 24.14 H new ATOM 0 HD1 PHE A 8 1.754 -10.010 -8.851 1.00 12.54 H new ATOM 0 HD2 PHE A 8 3.086 -10.566 -12.857 1.00 64.35 H new ATOM 0 HE1 PHE A 8 4.085 -9.939 -8.083 1.00 24.24 H new ATOM 0 HE2 PHE A 8 5.420 -10.500 -12.093 1.00 61.13 H new ATOM 0 HZ PHE A 8 5.925 -10.189 -9.702 1.00 32.42 H new ATOM 98 N CYS A 9 0.075 -7.688 -9.505 1.00 45.13 N ATOM 99 CA CYS A 9 0.533 -6.764 -8.475 1.00 15.44 C ATOM 100 C CYS A 9 1.043 -7.521 -7.252 1.00 62.13 C ATOM 101 O CYS A 9 0.566 -8.613 -6.942 1.00 4.04 O ATOM 102 CB CYS A 9 -0.601 -5.820 -8.067 1.00 30.41 C ATOM 103 SG CYS A 9 -1.577 -5.182 -9.467 1.00 3.04 S ATOM 0 H CYS A 9 -0.845 -8.093 -9.330 1.00 45.13 H new ATOM 0 HA CYS A 9 1.355 -6.179 -8.887 1.00 15.44 H new ATOM 0 HB2 CYS A 9 -1.267 -6.345 -7.382 1.00 30.41 H new ATOM 0 HB3 CYS A 9 -0.179 -4.978 -7.518 1.00 30.41 H new ATOM 108 N TYR A 10 2.015 -6.934 -6.563 1.00 50.10 N ATOM 109 CA TYR A 10 2.592 -7.553 -5.376 1.00 62.50 C ATOM 110 C TYR A 10 2.804 -6.523 -4.272 1.00 13.55 C ATOM 111 O TYR A 10 3.006 -5.335 -4.526 1.00 12.14 O ATOM 112 CB TYR A 10 3.921 -8.227 -5.722 1.00 3.12 C ATOM 113 CG TYR A 10 4.875 -7.331 -6.480 1.00 73.32 C ATOM 114 CD1 TYR A 10 4.734 -7.135 -7.849 1.00 10.35 C ATOM 115 CD2 TYR A 10 5.916 -6.683 -5.829 1.00 5.40 C ATOM 116 CE1 TYR A 10 5.603 -6.318 -8.546 1.00 11.11 C ATOM 117 CE2 TYR A 10 6.789 -5.863 -6.518 1.00 2.21 C ATOM 118 CZ TYR A 10 6.629 -5.684 -7.876 1.00 55.21 C ATOM 119 OH TYR A 10 7.497 -4.869 -8.566 1.00 73.22 O ATOM 0 H TYR A 10 2.420 -6.030 -6.806 1.00 50.10 H new ATOM 0 HA TYR A 10 1.893 -8.307 -5.014 1.00 62.50 H new ATOM 0 HB2 TYR A 10 4.401 -8.559 -4.801 1.00 3.12 H new ATOM 0 HB3 TYR A 10 3.723 -9.118 -6.317 1.00 3.12 H new ATOM 0 HD1 TYR A 10 3.932 -7.630 -8.376 1.00 10.35 H new ATOM 0 HD2 TYR A 10 6.046 -6.822 -4.766 1.00 5.40 H new ATOM 0 HE1 TYR A 10 5.480 -6.176 -9.610 1.00 11.11 H new ATOM 0 HE2 TYR A 10 7.592 -5.365 -5.996 1.00 2.21 H new ATOM 0 HH TYR A 10 8.160 -4.499 -7.947 1.00 73.22 H new HETATM 129 N HYP A 11 2.757 -6.986 -3.014 1.00 30.51 N HETATM 130 CA HYP A 11 2.942 -6.123 -1.844 1.00 42.31 C HETATM 131 C HYP A 11 4.378 -5.626 -1.712 1.00 31.14 C HETATM 132 O HYP A 11 5.167 -6.174 -0.941 1.00 73.42 O HETATM 133 CB HYP A 11 2.581 -7.035 -0.669 1.00 3.31 C HETATM 134 CG HYP A 11 2.839 -8.415 -1.168 1.00 15.24 C HETATM 135 CD HYP A 11 2.520 -8.390 -2.637 1.00 62.20 C HETATM 136 OD1 HYP A 11 2.194 -9.115 -0.657 1.00 24.22 O HETATM 0 HD23 HYP A 11 1.490 -8.689 -2.830 1.00 62.20 H new HETATM 0 HD22 HYP A 11 3.160 -9.070 -3.199 1.00 62.20 H new HETATM 0 HG HYP A 11 3.869 -8.724 -0.991 1.00 15.24 H new HETATM 0 HB3 HYP A 11 3.189 -6.811 0.208 1.00 3.31 H new HETATM 0 HB2 HYP A 11 1.539 -6.909 -0.375 1.00 3.31 H new HETATM 0 HA HYP A 11 2.333 -5.221 -1.903 1.00 42.31 H new ATOM 144 N CYS A 12 4.711 -4.585 -2.467 1.00 50.01 N ATOM 145 CA CYS A 12 6.052 -4.014 -2.435 1.00 11.25 C ATOM 146 C CYS A 12 6.149 -2.914 -1.381 1.00 41.34 C ATOM 147 O CYS A 12 7.238 -2.423 -1.082 1.00 14.42 O ATOM 148 CB CYS A 12 6.424 -3.454 -3.809 1.00 12.42 C ATOM 149 SG CYS A 12 5.372 -2.071 -4.358 1.00 32.32 S ATOM 0 H CYS A 12 4.070 -4.119 -3.109 1.00 50.01 H new ATOM 0 HA CYS A 12 6.752 -4.807 -2.173 1.00 11.25 H new ATOM 0 HB2 CYS A 12 7.461 -3.120 -3.785 1.00 12.42 H new ATOM 0 HB3 CYS A 12 6.364 -4.256 -4.545 1.00 12.42 H new TER 154 CYS A 12