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 1.400 0.016 -0.033 1.00 23.31 N ATOM 2 CA GLY A 1 2.187 -0.006 -1.252 1.00 24.01 C ATOM 3 C GLY A 1 1.873 -1.205 -2.124 1.00 33.30 C ATOM 4 O GLY A 1 1.812 -2.335 -1.640 1.00 35.44 O ATOM 0 H1 GLY A 1 1.652 0.855 0.528 1.00 23.31 H new ATOM 0 H2 GLY A 1 0.389 0.051 -0.273 1.00 23.31 H new ATOM 0 H3 GLY A 1 1.594 -0.842 0.521 1.00 23.31 H new ATOM 0 HA2 GLY A 1 2.002 0.908 -1.816 1.00 24.01 H new ATOM 0 HA3 GLY A 1 3.247 -0.014 -0.996 1.00 24.01 H new ATOM 8 N VAL A 2 1.671 -0.960 -3.415 1.00 15.33 N ATOM 9 CA VAL A 2 1.360 -2.028 -4.357 1.00 35.34 C ATOM 10 C VAL A 2 2.053 -1.800 -5.695 1.00 30.20 C ATOM 11 O VAL A 2 1.910 -0.742 -6.309 1.00 30.25 O ATOM 12 CB VAL A 2 -0.158 -2.146 -4.591 1.00 13.03 C ATOM 13 CG1 VAL A 2 -0.727 -0.823 -5.081 1.00 33.15 C ATOM 14 CG2 VAL A 2 -0.460 -3.264 -5.578 1.00 4.42 C ATOM 0 H VAL A 2 1.717 -0.030 -3.832 1.00 15.33 H new ATOM 0 HA VAL A 2 1.725 -2.955 -3.915 1.00 35.34 H new ATOM 0 HB VAL A 2 -0.636 -2.391 -3.643 1.00 13.03 H new ATOM 0 HG11 VAL A 2 -1.800 -0.925 -5.241 1.00 33.15 H new ATOM 0 HG12 VAL A 2 -0.543 -0.049 -4.335 1.00 33.15 H new ATOM 0 HG13 VAL A 2 -0.245 -0.545 -6.018 1.00 33.15 H new ATOM 0 HG21 VAL A 2 -1.537 -3.333 -5.731 1.00 4.42 H new ATOM 0 HG22 VAL A 2 0.029 -3.052 -6.529 1.00 4.42 H new ATOM 0 HG23 VAL A 2 -0.089 -4.209 -5.182 1.00 4.42 H new ATOM 24 N CYS A 3 2.805 -2.800 -6.143 1.00 51.24 N ATOM 25 CA CYS A 3 3.522 -2.710 -7.410 1.00 14.23 C ATOM 26 C CYS A 3 2.887 -3.617 -8.460 1.00 30.33 C ATOM 27 O CYS A 3 3.054 -4.837 -8.425 1.00 41.22 O ATOM 28 CB CYS A 3 4.992 -3.087 -7.216 1.00 13.44 C ATOM 29 SG CYS A 3 5.970 -1.832 -6.327 1.00 73.41 S ATOM 0 H CYS A 3 2.934 -3.682 -5.647 1.00 51.24 H new ATOM 0 HA CYS A 3 3.461 -1.680 -7.761 1.00 14.23 H new ATOM 0 HB2 CYS A 3 5.046 -4.028 -6.669 1.00 13.44 H new ATOM 0 HB3 CYS A 3 5.444 -3.260 -8.193 1.00 13.44 H new ATOM 34 N CYS A 4 2.158 -3.014 -9.393 1.00 3.34 N ATOM 35 CA CYS A 4 1.498 -3.765 -10.453 1.00 31.31 C ATOM 36 C CYS A 4 2.413 -3.915 -11.665 1.00 0.31 C ATOM 37 O CYS A 4 2.697 -2.944 -12.365 1.00 3.22 O ATOM 38 CB CYS A 4 0.198 -3.072 -10.864 1.00 54.04 C ATOM 39 SG CYS A 4 -1.128 -3.177 -9.619 1.00 24.42 S ATOM 0 H CYS A 4 2.010 -2.006 -9.436 1.00 3.34 H new ATOM 0 HA CYS A 4 1.267 -4.759 -10.070 1.00 31.31 H new ATOM 0 HB2 CYS A 4 0.408 -2.022 -11.068 1.00 54.04 H new ATOM 0 HB3 CYS A 4 -0.157 -3.513 -11.795 1.00 54.04 H new ATOM 44 N GLY A 5 2.871 -5.139 -11.906 1.00 62.44 N ATOM 45 CA GLY A 5 3.749 -5.394 -13.034 1.00 31.24 C ATOM 46 C GLY A 5 3.626 -6.812 -13.556 1.00 15.13 C ATOM 47 O GLY A 5 3.295 -7.731 -12.806 1.00 41.20 O ATOM 0 H GLY A 5 2.650 -5.959 -11.341 1.00 62.44 H new ATOM 0 HA2 GLY A 5 3.517 -4.693 -13.836 1.00 31.24 H new ATOM 0 HA3 GLY A 5 4.781 -5.208 -12.736 1.00 31.24 H new ATOM 51 N VAL A 6 3.890 -6.991 -14.846 1.00 41.10 N ATOM 52 CA VAL A 6 3.806 -8.307 -15.468 1.00 45.12 C ATOM 53 C VAL A 6 2.390 -8.865 -15.385 1.00 42.11 C ATOM 54 O VAL A 6 2.193 -10.078 -15.311 1.00 42.21 O ATOM 55 CB VAL A 6 4.778 -9.303 -14.808 1.00 4.31 C ATOM 56 CG1 VAL A 6 4.954 -10.536 -15.680 1.00 73.24 C ATOM 57 CG2 VAL A 6 6.119 -8.637 -14.536 1.00 30.13 C ATOM 0 H VAL A 6 4.164 -6.241 -15.481 1.00 41.10 H new ATOM 0 HA VAL A 6 4.083 -8.180 -16.515 1.00 45.12 H new ATOM 0 HB VAL A 6 4.354 -9.619 -13.855 1.00 4.31 H new ATOM 0 HG11 VAL A 6 5.644 -11.228 -15.197 1.00 73.24 H new ATOM 0 HG12 VAL A 6 3.989 -11.024 -15.819 1.00 73.24 H new ATOM 0 HG13 VAL A 6 5.355 -10.242 -16.650 1.00 73.24 H new ATOM 0 HG21 VAL A 6 6.794 -9.355 -14.070 1.00 30.13 H new ATOM 0 HG22 VAL A 6 6.550 -8.291 -15.475 1.00 30.13 H new ATOM 0 HG23 VAL A 6 5.975 -7.788 -13.868 1.00 30.13 H new ATOM 67 N SER A 7 1.406 -7.971 -15.398 1.00 62.43 N ATOM 68 CA SER A 7 0.007 -8.374 -15.321 1.00 72.22 C ATOM 69 C SER A 7 -0.323 -8.932 -13.940 1.00 4.22 C ATOM 70 O SER A 7 -1.229 -9.752 -13.788 1.00 44.53 O ATOM 71 CB SER A 7 -0.305 -9.420 -16.393 1.00 64.23 C ATOM 72 OG SER A 7 0.177 -9.010 -17.661 1.00 53.34 O ATOM 0 H SER A 7 1.552 -6.963 -15.461 1.00 62.43 H new ATOM 0 HA SER A 7 -0.609 -7.491 -15.494 1.00 72.22 H new ATOM 0 HB2 SER A 7 0.148 -10.373 -16.119 1.00 64.23 H new ATOM 0 HB3 SER A 7 -1.382 -9.582 -16.445 1.00 64.23 H new ATOM 0 HG SER A 7 -0.033 -9.696 -18.328 1.00 53.34 H new ATOM 78 N PHE A 8 0.420 -8.481 -12.934 1.00 41.12 N ATOM 79 CA PHE A 8 0.209 -8.934 -11.564 1.00 72.55 C ATOM 80 C PHE A 8 0.819 -7.954 -10.567 1.00 32.32 C ATOM 81 O PHE A 8 1.932 -7.464 -10.761 1.00 73.43 O ATOM 82 CB PHE A 8 0.815 -10.325 -11.366 1.00 62.21 C ATOM 83 CG PHE A 8 2.242 -10.296 -10.899 1.00 3.23 C ATOM 84 CD1 PHE A 8 2.542 -10.121 -9.557 1.00 44.14 C ATOM 85 CD2 PHE A 8 3.284 -10.444 -11.801 1.00 13.44 C ATOM 86 CE1 PHE A 8 3.855 -10.093 -9.125 1.00 12.30 C ATOM 87 CE2 PHE A 8 4.598 -10.417 -11.374 1.00 2.30 C ATOM 88 CZ PHE A 8 4.884 -10.242 -10.034 1.00 51.01 C ATOM 0 H PHE A 8 1.174 -7.802 -13.042 1.00 41.12 H new ATOM 0 HA PHE A 8 -0.865 -8.984 -11.385 1.00 72.55 H new ATOM 0 HB2 PHE A 8 0.215 -10.874 -10.641 1.00 62.21 H new ATOM 0 HB3 PHE A 8 0.760 -10.874 -12.306 1.00 62.21 H new ATOM 0 HD1 PHE A 8 1.742 -10.005 -8.841 1.00 44.14 H new ATOM 0 HD2 PHE A 8 3.066 -10.582 -12.850 1.00 13.44 H new ATOM 0 HE1 PHE A 8 4.076 -9.955 -8.077 1.00 12.30 H new ATOM 0 HE2 PHE A 8 5.401 -10.533 -12.087 1.00 2.30 H new ATOM 0 HZ PHE A 8 5.910 -10.222 -9.698 1.00 51.01 H new ATOM 98 N CYS A 9 0.082 -7.672 -9.498 1.00 12.02 N ATOM 99 CA CYS A 9 0.547 -6.750 -8.469 1.00 4.00 C ATOM 100 C CYS A 9 1.053 -7.510 -7.246 1.00 41.11 C ATOM 101 O CYS A 9 0.568 -8.597 -6.933 1.00 73.33 O ATOM 102 CB CYS A 9 -0.578 -5.797 -8.061 1.00 41.15 C ATOM 103 SG CYS A 9 -1.550 -5.152 -9.461 1.00 65.11 S ATOM 0 H CYS A 9 -0.841 -8.069 -9.322 1.00 12.02 H new ATOM 0 HA CYS A 9 1.372 -6.171 -8.883 1.00 4.00 H new ATOM 0 HB2 CYS A 9 -1.248 -6.315 -7.375 1.00 41.15 H new ATOM 0 HB3 CYS A 9 -0.148 -4.958 -7.513 1.00 41.15 H new ATOM 108 N TYR A 10 2.030 -6.930 -6.559 1.00 4.44 N ATOM 109 CA TYR A 10 2.604 -7.552 -5.371 1.00 73.33 C ATOM 110 C TYR A 10 2.825 -6.521 -4.269 1.00 22.54 C ATOM 111 O TYR A 10 3.037 -5.336 -4.525 1.00 24.11 O ATOM 112 CB TYR A 10 3.927 -8.237 -5.718 1.00 33.45 C ATOM 113 CG TYR A 10 4.887 -7.351 -6.478 1.00 0.23 C ATOM 114 CD1 TYR A 10 4.747 -7.155 -7.846 1.00 40.23 C ATOM 115 CD2 TYR A 10 5.935 -6.710 -5.828 1.00 54.01 C ATOM 116 CE1 TYR A 10 5.622 -6.346 -8.545 1.00 63.33 C ATOM 117 CE2 TYR A 10 6.814 -5.898 -6.519 1.00 33.53 C ATOM 118 CZ TYR A 10 6.654 -5.720 -7.877 1.00 54.10 C ATOM 119 OH TYR A 10 7.528 -4.913 -8.569 1.00 21.52 O ATOM 0 H TYR A 10 2.442 -6.030 -6.804 1.00 4.44 H new ATOM 0 HA TYR A 10 1.900 -8.300 -5.007 1.00 73.33 H new ATOM 0 HB2 TYR A 10 4.406 -8.571 -4.798 1.00 33.45 H new ATOM 0 HB3 TYR A 10 3.720 -9.128 -6.311 1.00 33.45 H new ATOM 0 HD1 TYR A 10 3.940 -7.643 -8.372 1.00 40.23 H new ATOM 0 HD2 TYR A 10 6.065 -6.849 -4.765 1.00 54.01 H new ATOM 0 HE1 TYR A 10 5.499 -6.204 -9.609 1.00 63.33 H new ATOM 0 HE2 TYR A 10 7.622 -5.405 -5.998 1.00 33.53 H new ATOM 0 HH TYR A 10 8.195 -4.548 -7.951 1.00 21.52 H new HETATM 129 N HYP A 11 2.775 -6.983 -3.010 1.00 44.02 N HETATM 130 CA HYP A 11 2.969 -6.119 -1.842 1.00 2.10 C HETATM 131 C HYP A 11 4.409 -5.635 -1.712 1.00 3.35 C HETATM 132 O HYP A 11 5.194 -6.189 -0.942 1.00 22.15 O HETATM 133 CB HYP A 11 2.601 -7.026 -0.665 1.00 44.10 C HETATM 134 CG HYP A 11 2.846 -8.409 -1.162 1.00 1.03 C HETATM 135 CD HYP A 11 2.527 -8.384 -2.631 1.00 12.11 C HETATM 136 OD1 HYP A 11 2.196 -9.103 -0.649 1.00 44.12 O HETATM 0 HD23 HYP A 11 1.494 -8.675 -2.823 1.00 12.11 H new HETATM 0 HD22 HYP A 11 3.161 -9.070 -3.192 1.00 12.11 H new HETATM 0 HG HYP A 11 3.873 -8.727 -0.985 1.00 1.03 H new HETATM 0 HB3 HYP A 11 3.212 -6.806 0.211 1.00 44.10 H new HETATM 0 HB2 HYP A 11 1.561 -6.890 -0.370 1.00 44.10 H new HETATM 0 HA HYP A 11 2.369 -5.211 -1.902 1.00 2.10 H new ATOM 144 N CYS A 12 4.751 -4.597 -2.468 1.00 74.12 N ATOM 145 CA CYS A 12 6.096 -4.038 -2.438 1.00 4.43 C ATOM 146 C CYS A 12 6.204 -2.938 -1.385 1.00 44.45 C ATOM 147 O CYS A 12 7.064 -2.061 -1.477 1.00 14.35 O ATOM 148 CB CYS A 12 6.472 -3.482 -3.813 1.00 14.32 C ATOM 149 SG CYS A 12 5.429 -2.093 -4.363 1.00 73.12 S ATOM 0 H CYS A 12 4.113 -4.126 -3.110 1.00 74.12 H new ATOM 0 HA CYS A 12 6.789 -4.838 -2.176 1.00 4.43 H new ATOM 0 HB2 CYS A 12 7.511 -3.155 -3.789 1.00 14.32 H new ATOM 0 HB3 CYS A 12 6.407 -4.284 -4.548 1.00 14.32 H new TER 154 CYS A 12