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 1.383 0.067 -0.034 1.00 42.32 N ATOM 2 CA GLY A 1 2.163 0.035 -1.258 1.00 1.24 C ATOM 3 C GLY A 1 1.838 -1.168 -2.121 1.00 4.22 C ATOM 4 O GLY A 1 1.700 -2.283 -1.618 1.00 5.12 O ATOM 0 H1 GLY A 1 1.642 0.908 0.521 1.00 42.32 H new ATOM 0 H2 GLY A 1 0.370 0.105 -0.268 1.00 42.32 H new ATOM 0 H3 GLY A 1 1.577 -0.789 0.524 1.00 42.32 H new ATOM 0 HA2 GLY A 1 1.979 0.947 -1.827 1.00 1.24 H new ATOM 0 HA3 GLY A 1 3.224 0.024 -1.009 1.00 1.24 H new ATOM 8 N VAL A 2 1.714 -0.942 -3.425 1.00 22.31 N ATOM 9 CA VAL A 2 1.403 -2.017 -4.360 1.00 51.52 C ATOM 10 C VAL A 2 2.086 -1.790 -5.704 1.00 54.14 C ATOM 11 O VAL A 2 1.942 -0.731 -6.315 1.00 40.54 O ATOM 12 CB VAL A 2 -0.116 -2.144 -4.583 1.00 42.13 C ATOM 13 CG1 VAL A 2 -0.691 -0.835 -5.102 1.00 12.23 C ATOM 14 CG2 VAL A 2 -0.419 -3.286 -5.542 1.00 12.25 C ATOM 0 H VAL A 2 1.824 -0.025 -3.858 1.00 22.31 H new ATOM 0 HA VAL A 2 1.776 -2.941 -3.917 1.00 51.52 H new ATOM 0 HB VAL A 2 -0.589 -2.367 -3.627 1.00 42.13 H new ATOM 0 HG11 VAL A 2 -1.765 -0.944 -5.254 1.00 12.23 H new ATOM 0 HG12 VAL A 2 -0.505 -0.043 -4.376 1.00 12.23 H new ATOM 0 HG13 VAL A 2 -0.215 -0.579 -6.049 1.00 12.23 H new ATOM 0 HG21 VAL A 2 -1.496 -3.362 -5.689 1.00 12.25 H new ATOM 0 HG22 VAL A 2 0.065 -3.095 -6.500 1.00 12.25 H new ATOM 0 HG23 VAL A 2 -0.043 -4.220 -5.126 1.00 12.25 H new ATOM 24 N CYS A 3 2.829 -2.792 -6.161 1.00 21.45 N ATOM 25 CA CYS A 3 3.535 -2.704 -7.433 1.00 21.11 C ATOM 26 C CYS A 3 2.893 -3.614 -8.476 1.00 32.32 C ATOM 27 O CYS A 3 3.061 -4.834 -8.440 1.00 45.43 O ATOM 28 CB CYS A 3 5.007 -3.079 -7.250 1.00 42.23 C ATOM 29 SG CYS A 3 5.991 -1.822 -6.373 1.00 1.23 S ATOM 0 H CYS A 3 2.958 -3.676 -5.668 1.00 21.45 H new ATOM 0 HA CYS A 3 3.470 -1.675 -7.785 1.00 21.11 H new ATOM 0 HB2 CYS A 3 5.066 -4.019 -6.701 1.00 42.23 H new ATOM 0 HB3 CYS A 3 5.451 -3.254 -8.230 1.00 42.23 H new ATOM 34 N CYS A 4 2.156 -3.013 -9.404 1.00 33.31 N ATOM 35 CA CYS A 4 1.487 -3.768 -10.457 1.00 43.22 C ATOM 36 C CYS A 4 2.393 -3.919 -11.676 1.00 55.44 C ATOM 37 O CYS A 4 2.670 -2.949 -12.381 1.00 11.34 O ATOM 38 CB CYS A 4 0.183 -3.077 -10.859 1.00 51.21 C ATOM 39 SG CYS A 4 -1.132 -3.181 -9.602 1.00 63.13 S ATOM 0 H CYS A 4 2.007 -2.005 -9.448 1.00 33.31 H new ATOM 0 HA CYS A 4 1.259 -4.761 -10.070 1.00 43.22 H new ATOM 0 HB2 CYS A 4 0.390 -2.027 -11.067 1.00 51.21 H new ATOM 0 HB3 CYS A 4 -0.180 -3.520 -11.786 1.00 51.21 H new ATOM 44 N GLY A 5 2.850 -5.143 -11.919 1.00 60.23 N ATOM 45 CA GLY A 5 3.719 -5.399 -13.053 1.00 74.23 C ATOM 46 C GLY A 5 3.592 -6.818 -13.572 1.00 25.14 C ATOM 47 O GLY A 5 3.269 -7.736 -12.817 1.00 44.14 O ATOM 0 H GLY A 5 2.634 -5.962 -11.351 1.00 60.23 H new ATOM 0 HA2 GLY A 5 3.481 -4.700 -13.854 1.00 74.23 H new ATOM 0 HA3 GLY A 5 4.753 -5.212 -12.764 1.00 74.23 H new ATOM 51 N VAL A 6 3.846 -6.999 -14.864 1.00 25.43 N ATOM 52 CA VAL A 6 3.759 -8.317 -15.483 1.00 1.44 C ATOM 53 C VAL A 6 2.344 -8.876 -15.387 1.00 22.13 C ATOM 54 O VAL A 6 2.149 -10.089 -15.309 1.00 22.03 O ATOM 55 CB VAL A 6 4.738 -9.310 -14.829 1.00 34.15 C ATOM 56 CG1 VAL A 6 4.907 -10.545 -15.700 1.00 60.20 C ATOM 57 CG2 VAL A 6 6.080 -8.643 -14.569 1.00 13.42 C ATOM 0 H VAL A 6 4.114 -6.250 -15.503 1.00 25.43 H new ATOM 0 HA VAL A 6 4.027 -8.193 -16.532 1.00 1.44 H new ATOM 0 HB VAL A 6 4.323 -9.624 -13.871 1.00 34.15 H new ATOM 0 HG11 VAL A 6 5.602 -11.235 -15.222 1.00 60.20 H new ATOM 0 HG12 VAL A 6 3.941 -11.034 -15.829 1.00 60.20 H new ATOM 0 HG13 VAL A 6 5.299 -10.252 -16.674 1.00 60.20 H new ATOM 0 HG21 VAL A 6 6.759 -9.360 -14.107 1.00 13.42 H new ATOM 0 HG22 VAL A 6 6.504 -8.298 -15.512 1.00 13.42 H new ATOM 0 HG23 VAL A 6 5.940 -7.793 -13.902 1.00 13.42 H new ATOM 67 N SER A 7 1.359 -7.984 -15.393 1.00 41.35 N ATOM 68 CA SER A 7 -0.039 -8.388 -15.304 1.00 11.11 C ATOM 69 C SER A 7 -0.356 -8.943 -13.919 1.00 34.13 C ATOM 70 O SER A 7 -1.260 -9.764 -13.758 1.00 52.41 O ATOM 71 CB SER A 7 -0.358 -9.436 -16.371 1.00 73.34 C ATOM 72 OG SER A 7 0.112 -9.028 -17.644 1.00 50.32 O ATOM 0 H SER A 7 1.503 -6.976 -15.459 1.00 41.35 H new ATOM 0 HA SER A 7 -0.658 -7.507 -15.474 1.00 11.11 H new ATOM 0 HB2 SER A 7 0.099 -10.387 -16.099 1.00 73.34 H new ATOM 0 HB3 SER A 7 -1.435 -9.600 -16.413 1.00 73.34 H new ATOM 0 HG SER A 7 -0.103 -9.716 -18.308 1.00 50.32 H new ATOM 78 N PHE A 8 0.394 -8.489 -12.920 1.00 61.42 N ATOM 79 CA PHE A 8 0.195 -8.941 -11.548 1.00 13.51 C ATOM 80 C PHE A 8 0.812 -7.958 -10.557 1.00 51.32 C ATOM 81 O PHE A 8 1.923 -7.467 -10.762 1.00 54.10 O ATOM 82 CB PHE A 8 0.804 -10.330 -11.352 1.00 23.22 C ATOM 83 CG PHE A 8 2.235 -10.298 -10.896 1.00 62.34 C ATOM 84 CD1 PHE A 8 2.546 -10.120 -9.558 1.00 22.41 C ATOM 85 CD2 PHE A 8 3.269 -10.447 -11.807 1.00 3.34 C ATOM 86 CE1 PHE A 8 3.862 -10.090 -9.136 1.00 41.15 C ATOM 87 CE2 PHE A 8 4.587 -10.417 -11.391 1.00 22.41 C ATOM 88 CZ PHE A 8 4.884 -10.240 -10.054 1.00 12.21 C ATOM 0 H PHE A 8 1.145 -7.808 -13.035 1.00 61.42 H new ATOM 0 HA PHE A 8 -0.878 -8.993 -11.361 1.00 13.51 H new ATOM 0 HB2 PHE A 8 0.210 -10.878 -10.621 1.00 23.22 H new ATOM 0 HB3 PHE A 8 0.742 -10.881 -12.291 1.00 23.22 H new ATOM 0 HD1 PHE A 8 1.751 -10.003 -8.836 1.00 22.41 H new ATOM 0 HD2 PHE A 8 3.042 -10.588 -12.854 1.00 3.34 H new ATOM 0 HE1 PHE A 8 4.091 -9.949 -8.090 1.00 41.15 H new ATOM 0 HE2 PHE A 8 5.384 -10.532 -12.111 1.00 22.41 H new ATOM 0 HZ PHE A 8 5.913 -10.219 -9.726 1.00 12.21 H new ATOM 98 N CYS A 9 0.083 -7.674 -9.483 1.00 24.13 N ATOM 99 CA CYS A 9 0.557 -6.750 -8.460 1.00 14.44 C ATOM 100 C CYS A 9 1.073 -7.507 -7.239 1.00 43.55 C ATOM 101 O CYS A 9 0.592 -8.594 -6.921 1.00 11.03 O ATOM 102 CB CYS A 9 -0.566 -5.797 -8.045 1.00 34.04 C ATOM 103 SG CYS A 9 -1.550 -5.156 -9.437 1.00 53.03 S ATOM 0 H CYS A 9 -0.838 -8.071 -9.299 1.00 24.13 H new ATOM 0 HA CYS A 9 1.379 -6.172 -8.881 1.00 14.44 H new ATOM 0 HB2 CYS A 9 -1.230 -6.315 -7.353 1.00 34.04 H new ATOM 0 HB3 CYS A 9 -0.133 -4.956 -7.503 1.00 34.04 H new ATOM 108 N TYR A 10 2.055 -6.924 -6.561 1.00 45.32 N ATOM 109 CA TYR A 10 2.639 -7.543 -5.378 1.00 24.45 C ATOM 110 C TYR A 10 2.869 -6.510 -4.279 1.00 31.13 C ATOM 111 O TYR A 10 3.078 -5.325 -4.539 1.00 73.01 O ATOM 112 CB TYR A 10 3.960 -8.228 -5.733 1.00 42.24 C ATOM 113 CG TYR A 10 4.913 -7.342 -6.503 1.00 42.33 C ATOM 114 CD1 TYR A 10 4.762 -7.149 -7.871 1.00 55.40 C ATOM 115 CD2 TYR A 10 5.966 -6.698 -5.864 1.00 35.42 C ATOM 116 CE1 TYR A 10 5.630 -6.340 -8.579 1.00 21.41 C ATOM 117 CE2 TYR A 10 6.838 -5.887 -6.563 1.00 71.43 C ATOM 118 CZ TYR A 10 6.666 -5.712 -7.921 1.00 3.34 C ATOM 119 OH TYR A 10 7.534 -4.906 -8.621 1.00 40.32 O ATOM 0 H TYR A 10 2.463 -6.023 -6.811 1.00 45.32 H new ATOM 0 HA TYR A 10 1.938 -8.291 -5.008 1.00 24.45 H new ATOM 0 HB2 TYR A 10 4.446 -8.559 -4.815 1.00 42.24 H new ATOM 0 HB3 TYR A 10 3.750 -9.120 -6.323 1.00 42.24 H new ATOM 0 HD1 TYR A 10 3.952 -7.640 -8.390 1.00 55.40 H new ATOM 0 HD2 TYR A 10 6.105 -6.834 -4.802 1.00 35.42 H new ATOM 0 HE1 TYR A 10 5.498 -6.200 -9.642 1.00 21.41 H new ATOM 0 HE2 TYR A 10 7.650 -5.393 -6.050 1.00 71.43 H new ATOM 0 HH TYR A 10 8.205 -4.539 -8.009 1.00 40.32 H new HETATM 129 N HYP A 11 2.830 -6.969 -3.019 1.00 62.20 N HETATM 130 CA HYP A 11 3.033 -6.103 -1.854 1.00 52.42 C HETATM 131 C HYP A 11 4.473 -5.617 -1.737 1.00 4.43 C HETATM 132 O HYP A 11 5.265 -6.169 -0.972 1.00 43.32 O HETATM 133 CB HYP A 11 2.676 -7.008 -0.672 1.00 52.34 C HETATM 134 CG HYP A 11 2.918 -8.391 -1.168 1.00 71.44 C HETATM 135 CD HYP A 11 2.586 -8.370 -2.635 1.00 3.41 C HETATM 136 OD1 HYP A 11 2.273 -9.085 -0.649 1.00 62.11 O HETATM 0 HD23 HYP A 11 1.552 -8.663 -2.817 1.00 3.41 H new HETATM 0 HD22 HYP A 11 3.216 -9.057 -3.200 1.00 3.41 H new HETATM 0 HG HYP A 11 3.947 -8.706 -0.998 1.00 71.44 H new HETATM 0 HB3 HYP A 11 3.294 -6.786 0.198 1.00 52.34 H new HETATM 0 HB2 HYP A 11 1.638 -6.872 -0.369 1.00 52.34 H new HETATM 0 HA HYP A 11 2.431 -5.196 -1.911 1.00 52.42 H new ATOM 144 N CYS A 12 4.807 -4.580 -2.498 1.00 62.13 N ATOM 145 CA CYS A 12 6.153 -4.019 -2.480 1.00 74.00 C ATOM 146 C CYS A 12 6.268 -2.917 -1.431 1.00 2.11 C ATOM 147 O CYS A 12 5.686 -3.012 -0.350 1.00 50.14 O ATOM 148 CB CYS A 12 6.516 -3.465 -3.859 1.00 73.43 C ATOM 149 SG CYS A 12 5.467 -2.079 -4.404 1.00 33.13 S ATOM 0 H CYS A 12 4.164 -4.111 -3.135 1.00 62.13 H new ATOM 0 HA CYS A 12 6.849 -4.817 -2.222 1.00 74.00 H new ATOM 0 HB2 CYS A 12 7.555 -3.136 -3.844 1.00 73.43 H new ATOM 0 HB3 CYS A 12 6.446 -4.269 -4.592 1.00 73.43 H new TER 154 CYS A 12