USER MOD reduce.3.24.130724 H: found=0, std=0, add=62, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 59 hydrogens (0 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 Single : A 1 GLY N :NH3+ 141:sc= 0.0104 (180deg=0) USER MOD Single : A 3 CYS SG : rot 180:sc= 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 1.334 -0.026 0.018 1.00 55.33 N ATOM 2 CA GLY A 1 2.048 0.002 -1.245 1.00 52.43 C ATOM 3 C GLY A 1 1.738 -1.201 -2.113 1.00 51.15 C ATOM 4 O GLY A 1 1.604 -2.318 -1.614 1.00 61.11 O ATOM 0 H1 GLY A 1 1.956 0.321 0.776 1.00 55.33 H new ATOM 0 H2 GLY A 1 0.493 0.582 -0.045 1.00 55.33 H new ATOM 0 H3 GLY A 1 1.041 -1.001 0.230 1.00 55.33 H new ATOM 0 HA2 GLY A 1 1.789 0.912 -1.785 1.00 52.43 H new ATOM 0 HA3 GLY A 1 3.120 0.040 -1.052 1.00 52.43 H new ATOM 8 N VAL A 2 1.622 -0.973 -3.418 1.00 35.30 N ATOM 9 CA VAL A 2 1.325 -2.048 -4.358 1.00 15.50 C ATOM 10 C VAL A 2 2.013 -1.812 -5.697 1.00 42.45 C ATOM 11 O VAL A 2 1.861 -0.753 -6.308 1.00 62.45 O ATOM 12 CB VAL A 2 -0.192 -2.187 -4.590 1.00 43.12 C ATOM 13 CG1 VAL A 2 -0.778 -0.876 -5.092 1.00 61.11 C ATOM 14 CG2 VAL A 2 -0.479 -3.317 -5.567 1.00 20.54 C ATOM 0 H VAL A 2 1.729 -0.054 -3.848 1.00 35.30 H new ATOM 0 HA VAL A 2 1.704 -2.969 -3.916 1.00 15.50 H new ATOM 0 HB VAL A 2 -0.667 -2.429 -3.639 1.00 43.12 H new ATOM 0 HG11 VAL A 2 -1.850 -0.994 -5.250 1.00 61.11 H new ATOM 0 HG12 VAL A 2 -0.604 -0.093 -4.354 1.00 61.11 H new ATOM 0 HG13 VAL A 2 -0.301 -0.601 -6.032 1.00 61.11 H new ATOM 0 HG21 VAL A 2 -1.555 -3.402 -5.720 1.00 20.54 H new ATOM 0 HG22 VAL A 2 0.007 -3.107 -6.520 1.00 20.54 H new ATOM 0 HG23 VAL A 2 -0.095 -4.254 -5.163 1.00 20.54 H new ATOM 24 N CYS A 3 2.771 -2.805 -6.150 1.00 2.12 N ATOM 25 CA CYS A 3 3.484 -2.707 -7.418 1.00 23.14 C ATOM 26 C CYS A 3 2.857 -3.621 -8.466 1.00 62.23 C ATOM 27 O CYS A 3 3.037 -4.839 -8.432 1.00 43.23 O ATOM 28 CB CYS A 3 4.959 -3.068 -7.227 1.00 33.25 C ATOM 29 SG CYS A 3 5.925 -1.804 -6.340 1.00 42.44 S ATOM 0 H CYS A 3 2.907 -3.688 -5.657 1.00 2.12 H new ATOM 0 HA CYS A 3 3.411 -1.678 -7.769 1.00 23.14 H new ATOM 0 HB2 CYS A 3 5.024 -4.009 -6.681 1.00 33.25 H new ATOM 0 HB3 CYS A 3 5.411 -3.235 -8.205 1.00 33.25 H new ATOM 0 HG CYS A 3 7.158 -2.201 -6.226 1.00 42.44 H new ATOM 34 N CYS A 4 2.120 -3.025 -9.398 1.00 22.33 N ATOM 35 CA CYS A 4 1.466 -3.784 -10.457 1.00 13.32 C ATOM 36 C CYS A 4 2.380 -3.923 -11.671 1.00 31.23 C ATOM 37 O CYS A 4 2.652 -2.949 -12.371 1.00 63.31 O ATOM 38 CB CYS A 4 0.157 -3.104 -10.865 1.00 62.35 C ATOM 39 SG CYS A 4 -1.164 -3.224 -9.617 1.00 72.12 S ATOM 0 H CYS A 4 1.961 -2.018 -9.441 1.00 22.33 H new ATOM 0 HA CYS A 4 1.247 -4.781 -10.074 1.00 13.32 H new ATOM 0 HB2 CYS A 4 0.355 -2.052 -11.069 1.00 62.35 H new ATOM 0 HB3 CYS A 4 -0.196 -3.548 -11.796 1.00 62.35 H new ATOM 44 N GLY A 5 2.851 -5.143 -11.913 1.00 54.12 N ATOM 45 CA GLY A 5 3.729 -5.388 -13.042 1.00 73.23 C ATOM 46 C GLY A 5 3.619 -6.807 -13.564 1.00 64.13 C ATOM 47 O GLY A 5 3.300 -7.730 -12.814 1.00 43.41 O ATOM 0 H GLY A 5 2.640 -5.965 -11.348 1.00 54.12 H new ATOM 0 HA2 GLY A 5 3.489 -4.690 -13.844 1.00 73.23 H new ATOM 0 HA3 GLY A 5 4.760 -5.192 -12.746 1.00 73.23 H new ATOM 51 N VAL A 6 3.883 -6.983 -14.855 1.00 62.22 N ATOM 52 CA VAL A 6 3.812 -8.300 -15.477 1.00 43.13 C ATOM 53 C VAL A 6 2.402 -8.873 -15.392 1.00 23.05 C ATOM 54 O VAL A 6 2.218 -10.088 -15.317 1.00 44.12 O ATOM 55 CB VAL A 6 4.796 -9.285 -14.819 1.00 62.41 C ATOM 56 CG1 VAL A 6 4.983 -10.517 -15.692 1.00 52.11 C ATOM 57 CG2 VAL A 6 6.130 -8.606 -14.550 1.00 1.44 C ATOM 0 H VAL A 6 4.148 -6.230 -15.490 1.00 62.22 H new ATOM 0 HA VAL A 6 4.085 -8.171 -16.524 1.00 43.13 H new ATOM 0 HB VAL A 6 4.378 -9.605 -13.865 1.00 62.41 H new ATOM 0 HG11 VAL A 6 5.682 -11.201 -15.211 1.00 52.11 H new ATOM 0 HG12 VAL A 6 4.023 -11.015 -15.829 1.00 52.11 H new ATOM 0 HG13 VAL A 6 5.378 -10.218 -16.663 1.00 52.11 H new ATOM 0 HG21 VAL A 6 6.813 -9.317 -14.085 1.00 1.44 H new ATOM 0 HG22 VAL A 6 6.556 -8.256 -15.490 1.00 1.44 H new ATOM 0 HG23 VAL A 6 5.979 -7.758 -13.882 1.00 1.44 H new ATOM 67 N SER A 7 1.409 -7.990 -15.403 1.00 32.12 N ATOM 68 CA SER A 7 0.014 -8.408 -15.323 1.00 10.21 C ATOM 69 C SER A 7 -0.307 -8.969 -13.941 1.00 2.11 C ATOM 70 O SER A 7 -1.204 -9.798 -13.788 1.00 23.32 O ATOM 71 CB SER A 7 -0.288 -9.457 -16.395 1.00 14.14 C ATOM 72 OG SER A 7 0.186 -9.041 -17.664 1.00 30.25 O ATOM 0 H SER A 7 1.544 -6.981 -15.466 1.00 32.12 H new ATOM 0 HA SER A 7 -0.612 -7.533 -15.495 1.00 10.21 H new ATOM 0 HB2 SER A 7 0.177 -10.404 -16.122 1.00 14.14 H new ATOM 0 HB3 SER A 7 -1.363 -9.632 -16.444 1.00 14.14 H new ATOM 0 HG SER A 7 -0.018 -9.729 -18.331 1.00 30.25 H new ATOM 78 N PHE A 8 0.433 -8.510 -12.937 1.00 20.22 N ATOM 79 CA PHE A 8 0.229 -8.966 -11.567 1.00 24.13 C ATOM 80 C PHE A 8 0.831 -7.980 -10.570 1.00 51.41 C ATOM 81 O PHE A 8 1.938 -7.478 -10.767 1.00 0.30 O ATOM 82 CB PHE A 8 0.851 -10.350 -11.370 1.00 32.44 C ATOM 83 CG PHE A 8 2.279 -10.306 -10.905 1.00 55.11 C ATOM 84 CD1 PHE A 8 2.579 -10.128 -9.564 1.00 43.03 C ATOM 85 CD2 PHE A 8 3.320 -10.442 -11.809 1.00 34.40 C ATOM 86 CE1 PHE A 8 3.892 -10.086 -9.134 1.00 42.14 C ATOM 87 CE2 PHE A 8 4.635 -10.402 -11.385 1.00 14.41 C ATOM 88 CZ PHE A 8 4.921 -10.224 -10.046 1.00 20.14 C ATOM 0 H PHE A 8 1.179 -7.823 -13.046 1.00 20.22 H new ATOM 0 HA PHE A 8 -0.844 -9.028 -11.387 1.00 24.13 H new ATOM 0 HB2 PHE A 8 0.258 -10.906 -10.644 1.00 32.44 H new ATOM 0 HB3 PHE A 8 0.800 -10.899 -12.310 1.00 32.44 H new ATOM 0 HD1 PHE A 8 1.778 -10.021 -8.847 1.00 43.03 H new ATOM 0 HD2 PHE A 8 3.101 -10.581 -12.857 1.00 34.40 H new ATOM 0 HE1 PHE A 8 4.113 -9.945 -8.086 1.00 42.14 H new ATOM 0 HE2 PHE A 8 5.437 -10.510 -12.100 1.00 14.41 H new ATOM 0 HZ PHE A 8 5.948 -10.193 -9.712 1.00 20.14 H new ATOM 98 N CYS A 9 0.093 -7.706 -9.499 1.00 42.54 N ATOM 99 CA CYS A 9 0.551 -6.779 -8.471 1.00 41.34 C ATOM 100 C CYS A 9 1.067 -7.533 -7.250 1.00 24.43 C ATOM 101 O CYS A 9 0.595 -8.626 -6.936 1.00 75.24 O ATOM 102 CB CYS A 9 -0.583 -5.838 -8.061 1.00 55.25 C ATOM 103 SG CYS A 9 -1.565 -5.203 -9.459 1.00 22.31 S ATOM 0 H CYS A 9 -0.825 -8.113 -9.321 1.00 42.54 H new ATOM 0 HA CYS A 9 1.370 -6.191 -8.886 1.00 41.34 H new ATOM 0 HB2 CYS A 9 -1.246 -6.363 -7.374 1.00 55.25 H new ATOM 0 HB3 CYS A 9 -0.161 -4.995 -7.514 1.00 55.25 H new ATOM 108 N TYR A 10 2.040 -6.943 -6.564 1.00 15.41 N ATOM 109 CA TYR A 10 2.622 -7.559 -5.378 1.00 31.21 C ATOM 110 C TYR A 10 2.835 -6.526 -4.276 1.00 33.25 C ATOM 111 O TYR A 10 3.034 -5.339 -4.532 1.00 53.40 O ATOM 112 CB TYR A 10 3.951 -8.230 -5.727 1.00 24.31 C ATOM 113 CG TYR A 10 4.901 -7.334 -6.489 1.00 54.51 C ATOM 114 CD1 TYR A 10 4.756 -7.139 -7.857 1.00 55.13 C ATOM 115 CD2 TYR A 10 5.943 -6.682 -5.842 1.00 12.33 C ATOM 116 CE1 TYR A 10 5.621 -6.321 -8.558 1.00 73.11 C ATOM 117 CE2 TYR A 10 6.812 -5.861 -6.534 1.00 53.12 C ATOM 118 CZ TYR A 10 6.647 -5.684 -7.892 1.00 52.11 C ATOM 119 OH TYR A 10 7.511 -4.868 -8.586 1.00 22.23 O ATOM 0 H TYR A 10 2.442 -6.038 -6.809 1.00 15.41 H new ATOM 0 HA TYR A 10 1.926 -8.314 -5.013 1.00 31.21 H new ATOM 0 HB2 TYR A 10 4.435 -8.559 -4.807 1.00 24.31 H new ATOM 0 HB3 TYR A 10 3.753 -9.123 -6.320 1.00 24.31 H new ATOM 0 HD1 TYR A 10 3.953 -7.636 -8.382 1.00 55.13 H new ATOM 0 HD2 TYR A 10 6.076 -6.819 -4.779 1.00 12.33 H new ATOM 0 HE1 TYR A 10 5.494 -6.181 -9.621 1.00 73.11 H new ATOM 0 HE2 TYR A 10 7.616 -5.361 -6.015 1.00 53.12 H new ATOM 0 HH TYR A 10 8.175 -4.495 -7.969 1.00 22.23 H new