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= 0.0183 (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 1.491 -0.019 0.039 1.00 22.44 N ATOM 2 CA GLY A 1 2.094 0.074 -1.277 1.00 72.25 C ATOM 3 C GLY A 1 1.804 -1.142 -2.135 1.00 55.22 C ATOM 4 O GLY A 1 1.727 -2.262 -1.631 1.00 62.54 O ATOM 0 H1 GLY A 1 2.188 0.256 0.760 1.00 22.44 H new ATOM 0 H2 GLY A 1 0.670 0.617 0.090 1.00 22.44 H new ATOM 0 H3 GLY A 1 1.182 -0.997 0.211 1.00 22.44 H new ATOM 0 HA2 GLY A 1 1.724 0.967 -1.781 1.00 72.25 H new ATOM 0 HA3 GLY A 1 3.172 0.192 -1.172 1.00 72.25 H new ATOM 8 N VAL A 2 1.639 -0.921 -3.436 1.00 23.02 N ATOM 9 CA VAL A 2 1.355 -2.007 -4.366 1.00 31.33 C ATOM 10 C VAL A 2 2.042 -1.777 -5.707 1.00 52.50 C ATOM 11 O VAL A 2 1.905 -0.713 -6.312 1.00 52.04 O ATOM 12 CB VAL A 2 -0.160 -2.166 -4.597 1.00 44.35 C ATOM 13 CG1 VAL A 2 -0.751 -0.882 -5.160 1.00 30.13 C ATOM 14 CG2 VAL A 2 -0.436 -3.340 -5.524 1.00 34.45 C ATOM 0 H VAL A 2 1.697 0.001 -3.869 1.00 23.02 H new ATOM 0 HA VAL A 2 1.744 -2.920 -3.915 1.00 31.33 H new ATOM 0 HB VAL A 2 -0.638 -2.369 -3.638 1.00 44.35 H new ATOM 0 HG11 VAL A 2 -1.822 -1.012 -5.317 1.00 30.13 H new ATOM 0 HG12 VAL A 2 -0.584 -0.066 -4.457 1.00 30.13 H new ATOM 0 HG13 VAL A 2 -0.271 -0.647 -6.110 1.00 30.13 H new ATOM 0 HG21 VAL A 2 -1.511 -3.438 -5.677 1.00 34.45 H new ATOM 0 HG22 VAL A 2 0.053 -3.169 -6.483 1.00 34.45 H new ATOM 0 HG23 VAL A 2 -0.048 -4.255 -5.077 1.00 34.45 H new ATOM 24 N CYS A 3 2.781 -2.780 -6.167 1.00 64.01 N ATOM 25 CA CYS A 3 3.491 -2.688 -7.437 1.00 53.05 C ATOM 26 C CYS A 3 2.857 -3.603 -8.482 1.00 0.52 C ATOM 27 O CYS A 3 3.033 -4.821 -8.445 1.00 51.32 O ATOM 28 CB CYS A 3 4.964 -3.054 -7.250 1.00 45.32 C ATOM 29 SG CYS A 3 5.938 -1.790 -6.371 1.00 22.13 S ATOM 0 H CYS A 3 2.904 -3.667 -5.679 1.00 64.01 H new ATOM 0 HA CYS A 3 3.421 -1.659 -7.790 1.00 53.05 H new ATOM 0 HB2 CYS A 3 5.027 -3.993 -6.700 1.00 45.32 H new ATOM 0 HB3 CYS A 3 5.412 -3.227 -8.229 1.00 45.32 H new ATOM 34 N CYS A 4 2.119 -3.006 -9.413 1.00 23.45 N ATOM 35 CA CYS A 4 1.459 -3.765 -10.468 1.00 33.35 C ATOM 36 C CYS A 4 2.369 -3.911 -11.684 1.00 33.52 C ATOM 37 O CYS A 4 2.643 -2.940 -12.388 1.00 34.44 O ATOM 38 CB CYS A 4 0.152 -3.082 -10.874 1.00 75.20 C ATOM 39 SG CYS A 4 -1.166 -3.193 -9.621 1.00 74.43 S ATOM 0 H CYS A 4 1.963 -1.999 -9.458 1.00 23.45 H new ATOM 0 HA CYS A 4 1.237 -4.760 -10.082 1.00 33.35 H new ATOM 0 HB2 CYS A 4 0.353 -2.031 -11.082 1.00 75.20 H new ATOM 0 HB3 CYS A 4 -0.205 -3.528 -11.802 1.00 75.20 H new ATOM 44 N GLY A 5 2.834 -5.134 -11.925 1.00 0.44 N ATOM 45 CA GLY A 5 3.708 -5.385 -13.056 1.00 33.13 C ATOM 46 C GLY A 5 3.592 -6.805 -13.573 1.00 74.05 C ATOM 47 O GLY A 5 3.271 -7.724 -12.820 1.00 23.32 O ATOM 0 H GLY A 5 2.621 -5.954 -11.357 1.00 0.44 H new ATOM 0 HA2 GLY A 5 3.467 -4.688 -13.859 1.00 33.13 H new ATOM 0 HA3 GLY A 5 4.740 -5.191 -12.764 1.00 33.13 H new ATOM 51 N VAL A 6 3.851 -6.986 -14.865 1.00 12.53 N ATOM 52 CA VAL A 6 3.773 -8.304 -15.483 1.00 41.41 C ATOM 53 C VAL A 6 2.361 -8.871 -15.391 1.00 62.33 C ATOM 54 O VAL A 6 2.173 -10.085 -15.313 1.00 61.33 O ATOM 55 CB VAL A 6 4.755 -9.291 -14.825 1.00 44.03 C ATOM 56 CG1 VAL A 6 4.935 -10.525 -15.696 1.00 31.44 C ATOM 57 CG2 VAL A 6 6.093 -8.615 -14.562 1.00 34.45 C ATOM 0 H VAL A 6 4.117 -6.236 -15.503 1.00 12.53 H new ATOM 0 HA VAL A 6 4.043 -8.179 -16.531 1.00 41.41 H new ATOM 0 HB VAL A 6 4.339 -9.608 -13.869 1.00 44.03 H new ATOM 0 HG11 VAL A 6 5.632 -11.211 -15.215 1.00 31.44 H new ATOM 0 HG12 VAL A 6 3.973 -11.020 -15.829 1.00 31.44 H new ATOM 0 HG13 VAL A 6 5.329 -10.230 -16.668 1.00 31.44 H new ATOM 0 HG21 VAL A 6 6.775 -9.327 -14.097 1.00 34.45 H new ATOM 0 HG22 VAL A 6 6.517 -8.269 -15.504 1.00 34.45 H new ATOM 0 HG23 VAL A 6 5.946 -7.765 -13.896 1.00 34.45 H new ATOM 67 N SER A 7 1.371 -7.985 -15.402 1.00 10.33 N ATOM 68 CA SER A 7 -0.025 -8.397 -15.316 1.00 71.03 C ATOM 69 C SER A 7 -0.344 -8.953 -13.932 1.00 24.42 C ATOM 70 O SER A 7 -1.243 -9.779 -13.774 1.00 30.13 O ATOM 71 CB SER A 7 -0.335 -9.448 -16.384 1.00 42.23 C ATOM 72 OG SER A 7 0.137 -9.037 -17.656 1.00 23.23 O ATOM 0 H SER A 7 1.510 -6.977 -15.470 1.00 10.33 H new ATOM 0 HA SER A 7 -0.648 -7.519 -15.488 1.00 71.03 H new ATOM 0 HB2 SER A 7 0.127 -10.397 -16.110 1.00 42.23 H new ATOM 0 HB3 SER A 7 -1.411 -9.619 -16.429 1.00 42.23 H new ATOM 0 HG SER A 7 -0.072 -9.726 -18.321 1.00 23.23 H new ATOM 78 N PHE A 8 0.401 -8.495 -12.931 1.00 41.23 N ATOM 79 CA PHE A 8 0.200 -8.946 -11.559 1.00 60.43 C ATOM 80 C PHE A 8 0.808 -7.959 -10.567 1.00 63.42 C ATOM 81 O PHE A 8 1.917 -7.463 -10.769 1.00 11.44 O ATOM 82 CB PHE A 8 0.817 -10.332 -11.361 1.00 21.34 C ATOM 83 CG PHE A 8 2.246 -10.292 -10.901 1.00 4.23 C ATOM 84 CD1 PHE A 8 2.552 -10.111 -9.561 1.00 62.54 C ATOM 85 CD2 PHE A 8 3.284 -10.435 -11.808 1.00 1.54 C ATOM 86 CE1 PHE A 8 3.867 -10.073 -9.136 1.00 15.02 C ATOM 87 CE2 PHE A 8 4.601 -10.397 -11.388 1.00 34.42 C ATOM 88 CZ PHE A 8 4.892 -10.217 -10.050 1.00 30.31 C ATOM 0 H PHE A 8 1.150 -7.812 -13.045 1.00 41.23 H new ATOM 0 HA PHE A 8 -0.873 -9.003 -11.375 1.00 60.43 H new ATOM 0 HB2 PHE A 8 0.224 -10.884 -10.632 1.00 21.34 H new ATOM 0 HB3 PHE A 8 0.761 -10.883 -12.300 1.00 21.34 H new ATOM 0 HD1 PHE A 8 1.755 -9.998 -8.841 1.00 62.54 H new ATOM 0 HD2 PHE A 8 3.062 -10.578 -12.855 1.00 1.54 H new ATOM 0 HE1 PHE A 8 4.093 -9.931 -8.089 1.00 15.02 H new ATOM 0 HE2 PHE A 8 5.401 -10.508 -12.105 1.00 34.42 H new ATOM 0 HZ PHE A 8 5.920 -10.189 -9.719 1.00 30.31 H new ATOM 98 N CYS A 9 0.075 -7.679 -9.495 1.00 74.34 N ATOM 99 CA CYS A 9 0.539 -6.751 -8.471 1.00 60.53 C ATOM 100 C CYS A 9 1.056 -7.505 -7.249 1.00 1.30 C ATOM 101 O CYS A 9 0.579 -8.594 -6.930 1.00 61.25 O ATOM 102 CB CYS A 9 -0.591 -5.805 -8.061 1.00 22.14 C ATOM 103 SG CYS A 9 -1.574 -5.171 -9.457 1.00 10.11 S ATOM 0 H CYS A 9 -0.844 -8.082 -9.313 1.00 74.34 H new ATOM 0 HA CYS A 9 1.359 -6.166 -8.889 1.00 60.53 H new ATOM 0 HB2 CYS A 9 -1.254 -6.326 -7.371 1.00 22.14 H new ATOM 0 HB3 CYS A 9 -0.165 -4.961 -7.518 1.00 22.14 H new ATOM 108 N TYR A 10 2.033 -6.916 -6.568 1.00 64.45 N ATOM 109 CA TYR A 10 2.617 -7.532 -5.383 1.00 21.04 C ATOM 110 C TYR A 10 2.837 -6.497 -4.284 1.00 14.05 C ATOM 111 O TYR A 10 3.039 -5.311 -4.544 1.00 13.34 O ATOM 112 CB TYR A 10 3.943 -8.209 -5.734 1.00 2.43 C ATOM 113 CG TYR A 10 4.893 -7.317 -6.501 1.00 62.23 C ATOM 114 CD1 TYR A 10 4.745 -7.126 -7.870 1.00 15.35 C ATOM 115 CD2 TYR A 10 5.940 -6.667 -5.859 1.00 33.41 C ATOM 116 CE1 TYR A 10 5.610 -6.313 -8.575 1.00 44.32 C ATOM 117 CE2 TYR A 10 6.809 -5.851 -6.556 1.00 64.52 C ATOM 118 CZ TYR A 10 6.641 -5.678 -7.914 1.00 52.51 C ATOM 119 OH TYR A 10 7.506 -4.867 -8.612 1.00 51.35 O ATOM 0 H TYR A 10 2.437 -6.013 -6.817 1.00 64.45 H new ATOM 0 HA TYR A 10 1.919 -8.284 -5.015 1.00 21.04 H new ATOM 0 HB2 TYR A 10 4.428 -8.537 -4.815 1.00 2.43 H new ATOM 0 HB3 TYR A 10 3.740 -9.103 -6.324 1.00 2.43 H new ATOM 0 HD1 TYR A 10 3.940 -7.622 -8.391 1.00 15.35 H new ATOM 0 HD2 TYR A 10 6.076 -6.802 -4.796 1.00 33.41 H new ATOM 0 HE1 TYR A 10 5.480 -6.175 -9.638 1.00 44.32 H new ATOM 0 HE2 TYR A 10 7.616 -5.351 -6.041 1.00 64.52 H new ATOM 0 HH TYR A 10 8.174 -4.496 -7.998 1.00 51.35 H new HETATM 129 N HYP A 11 2.797 -6.956 -3.024 1.00 0.12 N HETATM 130 CA HYP A 11 2.991 -6.088 -1.859 1.00 15.44 C HETATM 131 C HYP A 11 4.428 -5.592 -1.737 1.00 34.41 C HETATM 132 O HYP A 11 5.220 -6.139 -0.969 1.00 44.42 O HETATM 133 CB HYP A 11 2.636 -6.995 -0.678 1.00 14.44 C HETATM 134 CG HYP A 11 2.888 -8.377 -1.172 1.00 41.13 C HETATM 135 CD HYP A 11 2.561 -8.358 -2.640 1.00 12.31 C HETATM 136 OD1 HYP A 11 2.246 -9.074 -0.655 1.00 23.52 O HETATM 0 HD23 HYP A 11 1.530 -8.657 -2.826 1.00 12.31 H new HETATM 0 HD22 HYP A 11 3.197 -9.041 -3.202 1.00 12.31 H new HETATM 0 HG HYP A 11 3.919 -8.687 -0.998 1.00 41.13 H new HETATM 0 HB3 HYP A 11 3.250 -6.768 0.194 1.00 14.44 H new HETATM 0 HB2 HYP A 11 1.596 -6.865 -0.378 1.00 14.44 H new HETATM 0 HA HYP A 11 2.384 -5.185 -1.919 1.00 15.44 H new ATOM 144 N CYS A 12 4.757 -4.555 -2.498 1.00 43.35 N ATOM 145 CA CYS A 12 6.099 -3.985 -2.476 1.00 62.14 C ATOM 146 C CYS A 12 6.204 -2.881 -1.428 1.00 62.02 C ATOM 147 O CYS A 12 6.835 -3.060 -0.386 1.00 12.40 O ATOM 148 CB CYS A 12 6.463 -3.431 -3.855 1.00 43.31 C ATOM 149 SG CYS A 12 5.410 -2.049 -4.403 1.00 73.30 S ATOM 0 H CYS A 12 4.113 -4.091 -3.138 1.00 43.35 H new ATOM 0 HA CYS A 12 6.799 -4.778 -2.214 1.00 62.14 H new ATOM 0 HB2 CYS A 12 7.501 -3.099 -3.839 1.00 43.31 H new ATOM 0 HB3 CYS A 12 6.398 -4.236 -4.587 1.00 43.31 H new TER 154 CYS A 12