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+ -112:sc= 0.023 (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 1.790 -0.169 0.113 1.00 54.32 N ATOM 2 CA GLY A 1 2.218 0.021 -1.261 1.00 21.23 C ATOM 3 C GLY A 1 1.933 -1.189 -2.129 1.00 5.41 C ATOM 4 O GLY A 1 1.957 -2.324 -1.652 1.00 44.45 O ATOM 0 H1 GLY A 1 0.990 0.464 0.318 1.00 54.32 H new ATOM 0 H2 GLY A 1 1.495 -1.157 0.251 1.00 54.32 H new ATOM 0 H3 GLY A 1 2.578 0.050 0.755 1.00 54.32 H new ATOM 0 HA2 GLY A 1 1.712 0.891 -1.679 1.00 21.23 H new ATOM 0 HA3 GLY A 1 3.287 0.234 -1.279 1.00 21.23 H new ATOM 8 N VAL A 2 1.661 -0.947 -3.407 1.00 45.34 N ATOM 9 CA VAL A 2 1.370 -2.025 -4.344 1.00 62.14 C ATOM 10 C VAL A 2 2.067 -1.795 -5.681 1.00 12.01 C ATOM 11 O VAL A 2 1.943 -0.728 -6.282 1.00 51.35 O ATOM 12 CB VAL A 2 -0.145 -2.166 -4.585 1.00 4.20 C ATOM 13 CG1 VAL A 2 -0.723 -0.865 -5.121 1.00 73.20 C ATOM 14 CG2 VAL A 2 -0.428 -3.318 -5.538 1.00 4.54 C ATOM 0 H VAL A 2 1.636 -0.014 -3.817 1.00 45.34 H new ATOM 0 HA VAL A 2 1.746 -2.944 -3.895 1.00 62.14 H new ATOM 0 HB VAL A 2 -0.628 -2.386 -3.633 1.00 4.20 H new ATOM 0 HG11 VAL A 2 -1.794 -0.983 -5.285 1.00 73.20 H new ATOM 0 HG12 VAL A 2 -0.553 -0.066 -4.399 1.00 73.20 H new ATOM 0 HG13 VAL A 2 -0.237 -0.612 -6.063 1.00 73.20 H new ATOM 0 HG21 VAL A 2 -1.503 -3.403 -5.697 1.00 4.54 H new ATOM 0 HG22 VAL A 2 0.066 -3.131 -6.491 1.00 4.54 H new ATOM 0 HG23 VAL A 2 -0.050 -4.246 -5.109 1.00 4.54 H new ATOM 24 N CYS A 3 2.800 -2.803 -6.141 1.00 74.32 N ATOM 25 CA CYS A 3 3.517 -2.712 -7.407 1.00 71.41 C ATOM 26 C CYS A 3 2.882 -3.619 -8.458 1.00 42.52 C ATOM 27 O CYS A 3 3.049 -4.838 -8.425 1.00 34.22 O ATOM 28 CB CYS A 3 4.987 -3.090 -7.213 1.00 33.23 C ATOM 29 SG CYS A 3 5.965 -1.837 -6.323 1.00 61.21 S ATOM 0 H CYS A 3 2.913 -3.693 -5.656 1.00 74.32 H new ATOM 0 HA CYS A 3 3.457 -1.681 -7.757 1.00 71.41 H new ATOM 0 HB2 CYS A 3 5.040 -4.032 -6.667 1.00 33.23 H new ATOM 0 HB3 CYS A 3 5.439 -3.262 -8.190 1.00 33.23 H new ATOM 34 N CYS A 4 2.154 -3.014 -9.391 1.00 2.31 N ATOM 35 CA CYS A 4 1.494 -3.764 -10.452 1.00 51.12 C ATOM 36 C CYS A 4 2.409 -3.913 -11.664 1.00 4.41 C ATOM 37 O CYS A 4 2.694 -2.941 -12.363 1.00 24.11 O ATOM 38 CB CYS A 4 0.194 -3.070 -10.863 1.00 41.55 C ATOM 39 SG CYS A 4 -1.132 -3.175 -9.619 1.00 24.55 S ATOM 0 H CYS A 4 2.007 -2.006 -9.433 1.00 2.31 H new ATOM 0 HA CYS A 4 1.262 -4.758 -10.070 1.00 51.12 H new ATOM 0 HB2 CYS A 4 0.404 -2.020 -11.066 1.00 41.55 H new ATOM 0 HB3 CYS A 4 -0.161 -3.510 -11.795 1.00 41.55 H new ATOM 44 N GLY A 5 2.867 -5.137 -11.906 1.00 61.34 N ATOM 45 CA GLY A 5 3.745 -5.391 -13.034 1.00 21.44 C ATOM 46 C GLY A 5 3.621 -6.809 -13.557 1.00 4.41 C ATOM 47 O GLY A 5 3.290 -7.728 -12.808 1.00 63.02 O ATOM 0 H GLY A 5 2.646 -5.957 -11.342 1.00 61.34 H new ATOM 0 HA2 GLY A 5 3.514 -4.690 -13.836 1.00 21.44 H new ATOM 0 HA3 GLY A 5 4.777 -5.206 -12.736 1.00 21.44 H new ATOM 51 N VAL A 6 3.886 -6.987 -14.847 1.00 43.43 N ATOM 52 CA VAL A 6 3.802 -8.302 -15.471 1.00 4.13 C ATOM 53 C VAL A 6 2.386 -8.859 -15.389 1.00 32.42 C ATOM 54 O VAL A 6 2.188 -10.072 -15.316 1.00 62.21 O ATOM 55 CB VAL A 6 4.774 -9.299 -14.811 1.00 15.22 C ATOM 56 CG1 VAL A 6 4.949 -10.532 -15.684 1.00 53.33 C ATOM 57 CG2 VAL A 6 6.114 -8.634 -14.537 1.00 63.24 C ATOM 0 H VAL A 6 4.161 -6.237 -15.481 1.00 43.43 H new ATOM 0 HA VAL A 6 4.079 -8.175 -16.518 1.00 4.13 H new ATOM 0 HB VAL A 6 4.350 -9.616 -13.858 1.00 15.22 H new ATOM 0 HG11 VAL A 6 5.639 -11.224 -15.202 1.00 53.33 H new ATOM 0 HG12 VAL A 6 3.984 -11.019 -15.823 1.00 53.33 H new ATOM 0 HG13 VAL A 6 5.350 -10.237 -16.654 1.00 53.33 H new ATOM 0 HG21 VAL A 6 6.788 -9.352 -14.071 1.00 63.24 H new ATOM 0 HG22 VAL A 6 6.546 -8.287 -15.475 1.00 63.24 H new ATOM 0 HG23 VAL A 6 5.969 -7.786 -13.868 1.00 63.24 H new ATOM 67 N SER A 7 1.402 -7.965 -15.402 1.00 22.43 N ATOM 68 CA SER A 7 0.003 -8.368 -15.326 1.00 13.44 C ATOM 69 C SER A 7 -0.328 -8.926 -13.945 1.00 23.31 C ATOM 70 O SER A 7 -1.234 -9.746 -13.795 1.00 13.23 O ATOM 71 CB SER A 7 -0.309 -9.412 -16.399 1.00 22.51 C ATOM 72 OG SER A 7 0.173 -9.001 -17.666 1.00 65.03 O ATOM 0 H SER A 7 1.548 -6.957 -15.464 1.00 22.43 H new ATOM 0 HA SER A 7 -0.613 -7.485 -15.499 1.00 13.44 H new ATOM 0 HB2 SER A 7 0.144 -10.365 -16.126 1.00 22.51 H new ATOM 0 HB3 SER A 7 -1.386 -9.574 -16.451 1.00 22.51 H new ATOM 0 HG SER A 7 -0.038 -9.686 -18.334 1.00 65.03 H new ATOM 78 N PHE A 8 0.415 -8.477 -12.939 1.00 13.34 N ATOM 79 CA PHE A 8 0.203 -8.932 -11.569 1.00 55.54 C ATOM 80 C PHE A 8 0.813 -7.953 -10.570 1.00 54.55 C ATOM 81 O PHE A 8 1.926 -7.463 -10.764 1.00 72.10 O ATOM 82 CB PHE A 8 0.808 -10.323 -11.372 1.00 1.30 C ATOM 83 CG PHE A 8 2.235 -10.295 -10.904 1.00 40.50 C ATOM 84 CD1 PHE A 8 2.535 -10.121 -9.562 1.00 74.13 C ATOM 85 CD2 PHE A 8 3.277 -10.442 -11.806 1.00 13.04 C ATOM 86 CE1 PHE A 8 3.847 -10.094 -9.129 1.00 52.14 C ATOM 87 CE2 PHE A 8 4.591 -10.416 -11.378 1.00 60.13 C ATOM 88 CZ PHE A 8 4.876 -10.243 -10.038 1.00 42.12 C ATOM 0 H PHE A 8 1.169 -7.799 -13.046 1.00 13.34 H new ATOM 0 HA PHE A 8 -0.871 -8.982 -11.391 1.00 55.54 H new ATOM 0 HB2 PHE A 8 0.207 -10.873 -10.647 1.00 1.30 H new ATOM 0 HB3 PHE A 8 0.753 -10.871 -12.313 1.00 1.30 H new ATOM 0 HD1 PHE A 8 1.734 -10.005 -8.847 1.00 74.13 H new ATOM 0 HD2 PHE A 8 3.060 -10.578 -12.855 1.00 13.04 H new ATOM 0 HE1 PHE A 8 4.067 -9.957 -8.081 1.00 52.14 H new ATOM 0 HE2 PHE A 8 5.394 -10.531 -12.091 1.00 60.13 H new ATOM 0 HZ PHE A 8 5.902 -10.224 -9.701 1.00 42.12 H new ATOM 98 N CYS A 9 0.075 -7.671 -9.502 1.00 1.14 N ATOM 99 CA CYS A 9 0.541 -6.750 -8.472 1.00 32.13 C ATOM 100 C CYS A 9 1.045 -7.511 -7.249 1.00 64.42 C ATOM 101 O CYS A 9 0.559 -8.599 -6.937 1.00 51.35 O ATOM 102 CB CYS A 9 -0.584 -5.797 -8.064 1.00 12.21 C ATOM 103 SG CYS A 9 -1.555 -5.150 -9.463 1.00 62.34 S ATOM 0 H CYS A 9 -0.849 -8.067 -9.327 1.00 1.14 H new ATOM 0 HA CYS A 9 1.368 -6.171 -8.885 1.00 32.13 H new ATOM 0 HB2 CYS A 9 -1.255 -6.316 -7.379 1.00 12.21 H new ATOM 0 HB3 CYS A 9 -0.154 -4.959 -7.515 1.00 12.21 H new ATOM 108 N TYR A 10 2.023 -6.933 -6.561 1.00 11.41 N ATOM 109 CA TYR A 10 2.595 -7.557 -5.374 1.00 3.41 C ATOM 110 C TYR A 10 2.817 -6.527 -4.270 1.00 73.01 C ATOM 111 O TYR A 10 3.029 -5.341 -4.525 1.00 64.50 O ATOM 112 CB TYR A 10 3.918 -8.242 -5.720 1.00 62.11 C ATOM 113 CG TYR A 10 4.879 -7.355 -6.479 1.00 62.31 C ATOM 114 CD1 TYR A 10 4.740 -7.158 -7.847 1.00 52.15 C ATOM 115 CD2 TYR A 10 5.927 -6.716 -5.829 1.00 10.45 C ATOM 116 CE1 TYR A 10 5.616 -6.349 -8.545 1.00 72.14 C ATOM 117 CE2 TYR A 10 6.807 -5.904 -6.518 1.00 53.00 C ATOM 118 CZ TYR A 10 6.647 -5.724 -7.876 1.00 62.02 C ATOM 119 OH TYR A 10 7.522 -4.917 -8.567 1.00 24.41 O ATOM 0 H TYR A 10 2.436 -6.033 -6.805 1.00 11.41 H new ATOM 0 HA TYR A 10 1.889 -8.305 -5.012 1.00 3.41 H new ATOM 0 HB2 TYR A 10 4.396 -8.577 -4.799 1.00 62.11 H new ATOM 0 HB3 TYR A 10 3.712 -9.132 -6.314 1.00 62.11 H new ATOM 0 HD1 TYR A 10 3.933 -7.646 -8.374 1.00 52.15 H new ATOM 0 HD2 TYR A 10 6.056 -6.856 -4.766 1.00 10.45 H new ATOM 0 HE1 TYR A 10 5.494 -6.207 -9.609 1.00 72.14 H new ATOM 0 HE2 TYR A 10 7.615 -5.413 -5.996 1.00 53.00 H new ATOM 0 HH TYR A 10 8.189 -4.552 -7.948 1.00 24.41 H new HETATM 129 N HYP A 11 2.766 -6.990 -3.012 1.00 43.22 N HETATM 130 CA HYP A 11 2.960 -6.127 -1.843 1.00 11.00 C HETATM 131 C HYP A 11 4.400 -5.643 -1.711 1.00 60.45 C HETATM 132 O HYP A 11 5.184 -6.199 -0.941 1.00 43.44 O HETATM 133 CB HYP A 11 2.591 -7.035 -0.667 1.00 62.01 C HETATM 134 CG HYP A 11 2.836 -8.418 -1.165 1.00 53.31 C HETATM 135 CD HYP A 11 2.517 -8.391 -2.634 1.00 71.04 C HETATM 136 OD1 HYP A 11 2.185 -9.112 -0.654 1.00 5.15 O HETATM 0 HD23 HYP A 11 1.484 -8.681 -2.826 1.00 71.04 H new HETATM 0 HD22 HYP A 11 3.151 -9.077 -3.195 1.00 71.04 H new HETATM 0 HG HYP A 11 3.863 -8.736 -0.987 1.00 53.31 H new HETATM 0 HB3 HYP A 11 3.201 -6.816 0.209 1.00 62.01 H new HETATM 0 HB2 HYP A 11 1.550 -6.899 -0.373 1.00 62.01 H new HETATM 0 HA HYP A 11 2.360 -5.219 -1.903 1.00 11.00 H new ATOM 144 N CYS A 12 4.742 -4.605 -2.467 1.00 61.53 N ATOM 145 CA CYS A 12 6.088 -4.046 -2.436 1.00 22.43 C ATOM 146 C CYS A 12 6.196 -2.947 -1.383 1.00 30.23 C ATOM 147 O CYS A 12 6.973 -2.004 -1.533 1.00 61.43 O ATOM 148 CB CYS A 12 6.464 -3.490 -3.810 1.00 43.22 C ATOM 149 SG CYS A 12 5.423 -2.099 -4.359 1.00 64.35 S ATOM 0 H CYS A 12 4.105 -4.134 -3.109 1.00 61.53 H new ATOM 0 HA CYS A 12 6.781 -4.846 -2.174 1.00 22.43 H new ATOM 0 HB2 CYS A 12 7.504 -3.164 -3.786 1.00 43.22 H new ATOM 0 HB3 CYS A 12 6.398 -4.292 -4.545 1.00 43.22 H new TER 154 CYS A 12