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 1.274 0.266 -0.384 1.00 1.35 N ATOM 2 CA GLY A 1 2.363 0.018 -1.310 1.00 24.13 C ATOM 3 C GLY A 1 2.116 -1.195 -2.184 1.00 73.31 C ATOM 4 O GLY A 1 2.357 -2.329 -1.769 1.00 14.25 O ATOM 0 H1 GLY A 1 1.491 1.105 0.190 1.00 1.35 H new ATOM 0 H2 GLY A 1 0.396 0.429 -0.917 1.00 1.35 H new ATOM 0 H3 GLY A 1 1.153 -0.558 0.239 1.00 1.35 H new ATOM 0 HA2 GLY A 1 2.505 0.895 -1.942 1.00 24.13 H new ATOM 0 HA3 GLY A 1 3.287 -0.124 -0.750 1.00 24.13 H new ATOM 8 N VAL A 2 1.631 -0.958 -3.399 1.00 64.21 N ATOM 9 CA VAL A 2 1.350 -2.041 -4.335 1.00 1.35 C ATOM 10 C VAL A 2 2.041 -1.804 -5.673 1.00 14.21 C ATOM 11 O VAL A 2 1.906 -0.737 -6.274 1.00 35.34 O ATOM 12 CB VAL A 2 -0.164 -2.199 -4.571 1.00 43.22 C ATOM 13 CG1 VAL A 2 -0.754 -0.913 -5.130 1.00 70.21 C ATOM 14 CG2 VAL A 2 -0.437 -3.370 -5.503 1.00 14.14 C ATOM 0 H VAL A 2 1.425 -0.026 -3.758 1.00 64.21 H new ATOM 0 HA VAL A 2 1.738 -2.956 -3.887 1.00 1.35 H new ATOM 0 HB VAL A 2 -0.645 -2.405 -3.615 1.00 43.22 H new ATOM 0 HG11 VAL A 2 -1.824 -1.043 -5.290 1.00 70.21 H new ATOM 0 HG12 VAL A 2 -0.589 -0.100 -4.423 1.00 70.21 H new ATOM 0 HG13 VAL A 2 -0.272 -0.673 -6.078 1.00 70.21 H new ATOM 0 HG21 VAL A 2 -1.511 -3.468 -5.659 1.00 14.14 H new ATOM 0 HG22 VAL A 2 0.055 -3.196 -6.460 1.00 14.14 H new ATOM 0 HG23 VAL A 2 -0.050 -4.287 -5.058 1.00 14.14 H new ATOM 24 N CYS A 3 2.781 -2.805 -6.136 1.00 21.32 N ATOM 25 CA CYS A 3 3.494 -2.708 -7.404 1.00 11.53 C ATOM 26 C CYS A 3 2.864 -3.619 -8.453 1.00 40.45 C ATOM 27 O CYS A 3 3.041 -4.837 -8.421 1.00 41.32 O ATOM 28 CB CYS A 3 4.967 -3.073 -7.214 1.00 5.51 C ATOM 29 SG CYS A 3 5.937 -1.812 -6.326 1.00 44.44 S ATOM 0 H CYS A 3 2.903 -3.694 -5.651 1.00 21.32 H new ATOM 0 HA CYS A 3 3.424 -1.678 -7.754 1.00 11.53 H new ATOM 0 HB2 CYS A 3 5.029 -4.015 -6.669 1.00 5.51 H new ATOM 0 HB3 CYS A 3 5.418 -3.241 -8.192 1.00 5.51 H new ATOM 34 N CYS A 4 2.128 -3.020 -9.384 1.00 1.43 N ATOM 35 CA CYS A 4 1.471 -3.775 -10.444 1.00 2.05 C ATOM 36 C CYS A 4 2.385 -3.915 -11.658 1.00 34.21 C ATOM 37 O CYS A 4 2.659 -2.941 -12.357 1.00 60.04 O ATOM 38 CB CYS A 4 0.164 -3.092 -10.851 1.00 3.32 C ATOM 39 SG CYS A 4 -1.157 -3.209 -9.602 1.00 62.40 S ATOM 0 H CYS A 4 1.972 -2.013 -9.425 1.00 1.43 H new ATOM 0 HA CYS A 4 1.248 -4.771 -10.062 1.00 2.05 H new ATOM 0 HB2 CYS A 4 0.364 -2.040 -11.055 1.00 3.32 H new ATOM 0 HB3 CYS A 4 -0.190 -3.535 -11.782 1.00 3.32 H new ATOM 44 N GLY A 5 2.852 -5.136 -11.902 1.00 43.31 N ATOM 45 CA GLY A 5 3.729 -5.382 -13.032 1.00 4.21 C ATOM 46 C GLY A 5 3.616 -6.800 -13.556 1.00 4.25 C ATOM 47 O GLY A 5 3.295 -7.722 -12.806 1.00 64.33 O ATOM 0 H GLY A 5 2.639 -5.958 -11.338 1.00 43.31 H new ATOM 0 HA2 GLY A 5 3.490 -4.682 -13.833 1.00 4.21 H new ATOM 0 HA3 GLY A 5 4.760 -5.188 -12.737 1.00 4.21 H new ATOM 51 N VAL A 6 3.879 -6.975 -14.847 1.00 4.13 N ATOM 52 CA VAL A 6 3.805 -8.291 -15.470 1.00 41.35 C ATOM 53 C VAL A 6 2.394 -8.860 -15.385 1.00 34.40 C ATOM 54 O VAL A 6 2.207 -10.075 -15.313 1.00 13.15 O ATOM 55 CB VAL A 6 4.787 -9.279 -14.814 1.00 34.43 C ATOM 56 CG1 VAL A 6 4.970 -10.510 -15.688 1.00 60.32 C ATOM 57 CG2 VAL A 6 6.122 -8.603 -14.544 1.00 23.34 C ATOM 0 H VAL A 6 4.145 -6.222 -15.482 1.00 4.13 H new ATOM 0 HA VAL A 6 4.079 -8.162 -16.517 1.00 41.35 H new ATOM 0 HB VAL A 6 4.369 -9.600 -13.860 1.00 34.43 H new ATOM 0 HG11 VAL A 6 5.667 -11.197 -15.208 1.00 60.32 H new ATOM 0 HG12 VAL A 6 4.009 -11.006 -15.824 1.00 60.32 H new ATOM 0 HG13 VAL A 6 5.365 -10.211 -16.659 1.00 60.32 H new ATOM 0 HG21 VAL A 6 6.804 -9.316 -14.080 1.00 23.34 H new ATOM 0 HG22 VAL A 6 6.548 -8.252 -15.484 1.00 23.34 H new ATOM 0 HG23 VAL A 6 5.972 -7.756 -13.874 1.00 23.34 H new ATOM 67 N SER A 7 1.402 -7.975 -15.394 1.00 43.15 N ATOM 68 CA SER A 7 0.006 -8.389 -15.315 1.00 25.33 C ATOM 69 C SER A 7 -0.315 -8.952 -13.933 1.00 52.54 C ATOM 70 O SER A 7 -1.214 -9.779 -13.781 1.00 51.01 O ATOM 71 CB SER A 7 -0.299 -9.436 -16.388 1.00 21.13 C ATOM 72 OG SER A 7 0.176 -9.020 -17.656 1.00 41.22 O ATOM 0 H SER A 7 1.539 -6.966 -15.455 1.00 43.15 H new ATOM 0 HA SER A 7 -0.618 -7.512 -15.486 1.00 25.33 H new ATOM 0 HB2 SER A 7 0.163 -10.385 -16.116 1.00 21.13 H new ATOM 0 HB3 SER A 7 -1.374 -9.608 -16.437 1.00 21.13 H new ATOM 0 HG SER A 7 -0.030 -9.707 -18.324 1.00 41.22 H new ATOM 78 N PHE A 8 0.426 -8.496 -12.929 1.00 20.01 N ATOM 79 CA PHE A 8 0.222 -8.953 -11.559 1.00 73.43 C ATOM 80 C PHE A 8 0.826 -7.970 -10.562 1.00 0.34 C ATOM 81 O PHE A 8 1.935 -7.471 -10.758 1.00 33.13 O ATOM 82 CB PHE A 8 0.840 -10.339 -11.364 1.00 72.44 C ATOM 83 CG PHE A 8 2.268 -10.299 -10.900 1.00 73.14 C ATOM 84 CD1 PHE A 8 2.570 -10.124 -9.559 1.00 55.04 C ATOM 85 CD2 PHE A 8 3.308 -10.437 -11.805 1.00 2.11 C ATOM 86 CE1 PHE A 8 3.883 -10.086 -9.130 1.00 53.31 C ATOM 87 CE2 PHE A 8 4.623 -10.400 -11.381 1.00 44.03 C ATOM 88 CZ PHE A 8 4.911 -10.225 -10.042 1.00 32.11 C ATOM 0 H PHE A 8 1.173 -7.810 -13.038 1.00 20.01 H new ATOM 0 HA PHE A 8 -0.851 -9.013 -11.379 1.00 73.43 H new ATOM 0 HB2 PHE A 8 0.246 -10.894 -10.638 1.00 72.44 H new ATOM 0 HB3 PHE A 8 0.787 -10.887 -12.305 1.00 72.44 H new ATOM 0 HD1 PHE A 8 1.770 -10.016 -8.841 1.00 55.04 H new ATOM 0 HD2 PHE A 8 3.089 -10.575 -12.853 1.00 2.11 H new ATOM 0 HE1 PHE A 8 4.105 -9.948 -8.082 1.00 53.31 H new ATOM 0 HE2 PHE A 8 5.425 -10.508 -12.097 1.00 44.03 H new ATOM 0 HZ PHE A 8 5.938 -10.197 -9.708 1.00 32.11 H new ATOM 98 N CYS A 9 0.089 -7.695 -9.491 1.00 11.52 N ATOM 99 CA CYS A 9 0.549 -6.770 -8.462 1.00 24.33 C ATOM 100 C CYS A 9 1.064 -7.528 -7.241 1.00 41.21 C ATOM 101 O CYS A 9 0.588 -8.619 -6.929 1.00 20.44 O ATOM 102 CB CYS A 9 -0.583 -5.827 -8.050 1.00 43.02 C ATOM 103 SG CYS A 9 -1.563 -5.188 -9.447 1.00 5.13 S ATOM 0 H CYS A 9 -0.830 -8.100 -9.313 1.00 11.52 H new ATOM 0 HA CYS A 9 1.368 -6.183 -8.877 1.00 24.33 H new ATOM 0 HB2 CYS A 9 -1.247 -6.352 -7.364 1.00 43.02 H new ATOM 0 HB3 CYS A 9 -0.159 -4.985 -7.502 1.00 43.02 H new ATOM 108 N TYR A 10 2.038 -6.941 -6.555 1.00 44.22 N ATOM 109 CA TYR A 10 2.620 -7.560 -5.370 1.00 74.42 C ATOM 110 C TYR A 10 2.835 -6.529 -4.267 1.00 23.55 C ATOM 111 O TYR A 10 3.037 -5.342 -4.522 1.00 0.05 O ATOM 112 CB TYR A 10 3.947 -8.234 -5.721 1.00 23.45 C ATOM 113 CG TYR A 10 4.898 -7.339 -6.482 1.00 5.00 C ATOM 114 CD1 TYR A 10 4.753 -7.142 -7.850 1.00 24.41 C ATOM 115 CD2 TYR A 10 5.943 -6.691 -5.834 1.00 55.52 C ATOM 116 CE1 TYR A 10 5.620 -6.326 -8.550 1.00 44.20 C ATOM 117 CE2 TYR A 10 6.813 -5.871 -6.526 1.00 22.01 C ATOM 118 CZ TYR A 10 6.648 -5.692 -7.884 1.00 22.04 C ATOM 119 OH TYR A 10 7.514 -4.878 -8.576 1.00 44.45 O ATOM 0 H TYR A 10 2.442 -6.037 -6.799 1.00 44.22 H new ATOM 0 HA TYR A 10 1.923 -8.314 -5.005 1.00 74.42 H new ATOM 0 HB2 TYR A 10 4.430 -8.566 -4.802 1.00 23.45 H new ATOM 0 HB3 TYR A 10 3.746 -9.125 -6.315 1.00 23.45 H new ATOM 0 HD1 TYR A 10 3.948 -7.636 -8.375 1.00 24.41 H new ATOM 0 HD2 TYR A 10 6.077 -6.831 -4.772 1.00 55.52 H new ATOM 0 HE1 TYR A 10 5.494 -6.185 -9.613 1.00 44.20 H new ATOM 0 HE2 TYR A 10 7.618 -5.373 -6.007 1.00 22.01 H new ATOM 0 HH TYR A 10 8.179 -4.508 -7.959 1.00 44.45 H new HETATM 129 N HYP A 11 2.793 -6.993 -3.009 1.00 34.23 N HETATM 130 CA HYP A 11 2.982 -6.129 -1.840 1.00 22.34 C HETATM 131 C HYP A 11 4.418 -5.633 -1.712 1.00 65.41 C HETATM 132 O HYP A 11 5.210 -6.182 -0.945 1.00 32.14 O HETATM 133 CB HYP A 11 2.625 -7.041 -0.663 1.00 71.12 C HETATM 134 CG HYP A 11 2.880 -8.421 -1.163 1.00 32.35 C HETATM 135 CD HYP A 11 2.557 -8.397 -2.631 1.00 14.21 C HETATM 136 OD1 HYP A 11 2.237 -9.121 -0.649 1.00 62.44 O HETATM 0 HD23 HYP A 11 1.526 -8.696 -2.821 1.00 14.21 H new HETATM 0 HD22 HYP A 11 3.195 -9.078 -3.194 1.00 14.21 H new HETATM 0 HG HYP A 11 3.911 -8.730 -0.989 1.00 32.35 H new HETATM 0 HB3 HYP A 11 3.237 -6.817 0.211 1.00 71.12 H new HETATM 0 HB2 HYP A 11 1.584 -6.914 -0.365 1.00 71.12 H new HETATM 0 HA HYP A 11 2.373 -5.227 -1.898 1.00 22.34 H new ATOM 144 N CYS A 12 4.749 -4.592 -2.468 1.00 64.25 N ATOM 145 CA CYS A 12 6.091 -4.022 -2.441 1.00 14.55 C ATOM 146 C CYS A 12 6.192 -2.922 -1.387 1.00 40.24 C ATOM 147 O CYS A 12 7.005 -3.004 -0.467 1.00 3.02 O ATOM 148 CB CYS A 12 6.458 -3.461 -3.816 1.00 31.11 C ATOM 149 SG CYS A 12 5.404 -2.079 -4.361 1.00 73.14 S ATOM 0 H CYS A 12 4.106 -4.125 -3.108 1.00 64.25 H new ATOM 0 HA CYS A 12 6.791 -4.816 -2.182 1.00 14.55 H new ATOM 0 HB2 CYS A 12 7.495 -3.126 -3.795 1.00 31.11 H new ATOM 0 HB3 CYS A 12 6.397 -4.263 -4.552 1.00 31.11 H new TER 154 CYS A 12