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+ 144:sc= 0.00854 (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 1.330 0.000 0.000 1.00 13.00 N ATOM 2 CA GLY A 1 2.071 0.001 -1.247 1.00 45.03 C ATOM 3 C GLY A 1 1.745 -1.197 -2.117 1.00 51.31 C ATOM 4 O GLY A 1 1.574 -2.309 -1.617 1.00 3.53 O ATOM 0 H1 GLY A 1 1.929 0.380 0.760 1.00 13.00 H new ATOM 0 H2 GLY A 1 0.481 0.592 -0.100 1.00 13.00 H new ATOM 0 H3 GLY A 1 1.048 -0.973 0.235 1.00 13.00 H new ATOM 0 HA2 GLY A 1 1.850 0.916 -1.797 1.00 45.03 H new ATOM 0 HA3 GLY A 1 3.139 0.009 -1.031 1.00 45.03 H new ATOM 8 N VAL A 2 1.656 -0.970 -3.424 1.00 33.41 N ATOM 9 CA VAL A 2 1.346 -2.040 -4.366 1.00 5.34 C ATOM 10 C VAL A 2 2.034 -1.807 -5.706 1.00 65.51 C ATOM 11 O VAL A 2 1.888 -0.748 -6.316 1.00 42.12 O ATOM 12 CB VAL A 2 -0.172 -2.164 -4.595 1.00 25.22 C ATOM 13 CG1 VAL A 2 -0.747 -0.845 -5.087 1.00 73.21 C ATOM 14 CG2 VAL A 2 -0.471 -3.286 -5.578 1.00 33.15 C ATOM 0 H VAL A 2 1.794 -0.056 -3.854 1.00 33.41 H new ATOM 0 HA VAL A 2 1.716 -2.966 -3.927 1.00 5.34 H new ATOM 0 HB VAL A 2 -0.648 -2.407 -3.645 1.00 25.22 H new ATOM 0 HG11 VAL A 2 -1.820 -0.952 -5.243 1.00 73.21 H new ATOM 0 HG12 VAL A 2 -0.564 -0.069 -4.344 1.00 73.21 H new ATOM 0 HG13 VAL A 2 -0.269 -0.568 -6.027 1.00 73.21 H new ATOM 0 HG21 VAL A 2 -1.548 -3.360 -5.729 1.00 33.15 H new ATOM 0 HG22 VAL A 2 0.015 -3.074 -6.530 1.00 33.15 H new ATOM 0 HG23 VAL A 2 -0.095 -4.228 -5.180 1.00 33.15 H new ATOM 24 N CYS A 3 2.785 -2.805 -6.160 1.00 63.32 N ATOM 25 CA CYS A 3 3.497 -2.711 -7.429 1.00 70.31 C ATOM 26 C CYS A 3 2.863 -3.622 -8.477 1.00 24.01 C ATOM 27 O CYS A 3 3.037 -4.841 -8.443 1.00 41.42 O ATOM 28 CB CYS A 3 4.970 -3.080 -7.240 1.00 73.24 C ATOM 29 SG CYS A 3 5.944 -1.821 -6.356 1.00 2.25 S ATOM 0 H CYS A 3 2.916 -3.689 -5.668 1.00 63.32 H new ATOM 0 HA CYS A 3 3.430 -1.681 -7.780 1.00 70.31 H new ATOM 0 HB2 CYS A 3 5.030 -4.021 -6.693 1.00 73.24 H new ATOM 0 HB3 CYS A 3 5.419 -3.251 -8.218 1.00 73.24 H new ATOM 0 HG CYS A 3 7.175 -2.224 -6.244 1.00 2.25 H new ATOM 34 N CYS A 4 2.128 -3.022 -9.407 1.00 61.21 N ATOM 35 CA CYS A 4 1.468 -3.777 -10.465 1.00 71.32 C ATOM 36 C CYS A 4 2.379 -3.922 -11.680 1.00 45.45 C ATOM 37 O CYS A 4 2.656 -2.949 -12.381 1.00 70.13 O ATOM 38 CB CYS A 4 0.162 -3.091 -10.872 1.00 4.12 C ATOM 39 SG CYS A 4 -1.158 -3.204 -9.621 1.00 44.45 S ATOM 0 H CYS A 4 1.974 -2.015 -9.449 1.00 61.21 H new ATOM 0 HA CYS A 4 1.244 -4.772 -10.081 1.00 71.32 H new ATOM 0 HB2 CYS A 4 0.365 -2.040 -11.077 1.00 4.12 H new ATOM 0 HB3 CYS A 4 -0.194 -3.534 -11.802 1.00 4.12 H new ATOM 44 N GLY A 5 2.843 -5.144 -11.924 1.00 3.23 N ATOM 45 CA GLY A 5 3.718 -5.394 -13.054 1.00 44.32 C ATOM 46 C GLY A 5 3.601 -6.812 -13.576 1.00 33.01 C ATOM 47 O GLY A 5 3.278 -7.733 -12.825 1.00 51.22 O ATOM 0 H GLY A 5 2.628 -5.965 -11.359 1.00 3.23 H new ATOM 0 HA2 GLY A 5 3.480 -4.694 -13.855 1.00 44.32 H new ATOM 0 HA3 GLY A 5 4.750 -5.203 -12.760 1.00 44.32 H new ATOM 51 N VAL A 6 3.862 -6.990 -14.867 1.00 54.52 N ATOM 52 CA VAL A 6 3.783 -8.306 -15.489 1.00 52.22 C ATOM 53 C VAL A 6 2.370 -8.872 -15.401 1.00 51.41 C ATOM 54 O VAL A 6 2.180 -10.085 -15.327 1.00 33.55 O ATOM 55 CB VAL A 6 4.763 -9.296 -14.833 1.00 35.54 C ATOM 56 CG1 VAL A 6 4.941 -10.529 -15.706 1.00 3.01 C ATOM 57 CG2 VAL A 6 6.100 -8.624 -14.565 1.00 44.32 C ATOM 0 H VAL A 6 4.130 -6.239 -15.503 1.00 54.52 H new ATOM 0 HA VAL A 6 4.055 -8.178 -16.537 1.00 52.22 H new ATOM 0 HB VAL A 6 4.345 -9.614 -13.878 1.00 35.54 H new ATOM 0 HG11 VAL A 6 5.637 -11.217 -15.226 1.00 3.01 H new ATOM 0 HG12 VAL A 6 3.978 -11.022 -15.840 1.00 3.01 H new ATOM 0 HG13 VAL A 6 5.336 -10.233 -16.678 1.00 3.01 H new ATOM 0 HG21 VAL A 6 6.780 -9.339 -14.101 1.00 44.32 H new ATOM 0 HG22 VAL A 6 6.527 -8.275 -15.505 1.00 44.32 H new ATOM 0 HG23 VAL A 6 5.953 -7.776 -13.896 1.00 44.32 H new ATOM 67 N SER A 7 1.381 -7.983 -15.411 1.00 20.42 N ATOM 68 CA SER A 7 -0.016 -8.394 -15.329 1.00 2.34 C ATOM 69 C SER A 7 -0.337 -8.953 -13.946 1.00 73.11 C ATOM 70 O SER A 7 -1.238 -9.778 -13.791 1.00 53.15 O ATOM 71 CB SER A 7 -0.325 -9.441 -16.400 1.00 35.33 C ATOM 72 OG SER A 7 0.149 -9.028 -17.669 1.00 60.15 O ATOM 0 H SER A 7 1.521 -6.975 -15.475 1.00 20.42 H new ATOM 0 HA SER A 7 -0.639 -7.516 -15.500 1.00 2.34 H new ATOM 0 HB2 SER A 7 0.135 -10.391 -16.128 1.00 35.33 H new ATOM 0 HB3 SER A 7 -1.401 -9.610 -16.448 1.00 35.33 H new ATOM 0 HG SER A 7 -0.059 -9.715 -18.336 1.00 60.15 H new ATOM 78 N PHE A 8 0.407 -8.498 -12.943 1.00 75.31 N ATOM 79 CA PHE A 8 0.203 -8.953 -11.573 1.00 33.13 C ATOM 80 C PHE A 8 0.811 -7.970 -10.577 1.00 50.31 C ATOM 81 O PHE A 8 1.920 -7.474 -10.776 1.00 4.33 O ATOM 82 CB PHE A 8 0.817 -10.341 -11.377 1.00 2.44 C ATOM 83 CG PHE A 8 2.246 -10.304 -10.914 1.00 52.54 C ATOM 84 CD1 PHE A 8 2.550 -10.127 -9.574 1.00 72.11 C ATOM 85 CD2 PHE A 8 3.285 -10.446 -11.820 1.00 13.30 C ATOM 86 CE1 PHE A 8 3.864 -10.092 -9.146 1.00 55.24 C ATOM 87 CE2 PHE A 8 4.601 -10.412 -11.398 1.00 54.31 C ATOM 88 CZ PHE A 8 4.890 -10.236 -10.059 1.00 41.43 C ATOM 0 H PHE A 8 1.156 -7.815 -13.053 1.00 75.31 H new ATOM 0 HA PHE A 8 -0.870 -9.009 -11.392 1.00 33.13 H new ATOM 0 HB2 PHE A 8 0.222 -10.893 -10.650 1.00 2.44 H new ATOM 0 HB3 PHE A 8 0.762 -10.890 -12.317 1.00 2.44 H new ATOM 0 HD1 PHE A 8 1.751 -10.015 -8.856 1.00 72.11 H new ATOM 0 HD2 PHE A 8 3.064 -10.585 -12.868 1.00 13.30 H new ATOM 0 HE1 PHE A 8 4.088 -9.952 -8.099 1.00 55.24 H new ATOM 0 HE2 PHE A 8 5.402 -10.523 -12.114 1.00 54.31 H new ATOM 0 HZ PHE A 8 5.917 -10.211 -9.726 1.00 41.43 H new ATOM 98 N CYS A 9 0.076 -7.692 -9.505 1.00 43.44 N ATOM 99 CA CYS A 9 0.541 -6.767 -8.478 1.00 72.21 C ATOM 100 C CYS A 9 1.055 -7.524 -7.257 1.00 72.51 C ATOM 101 O CYS A 9 0.576 -8.615 -6.943 1.00 4.53 O ATOM 102 CB CYS A 9 -0.588 -5.820 -8.067 1.00 32.25 C ATOM 103 SG CYS A 9 -1.568 -5.181 -9.463 1.00 14.35 S ATOM 0 H CYS A 9 -0.844 -8.094 -9.325 1.00 43.44 H new ATOM 0 HA CYS A 9 1.362 -6.184 -8.894 1.00 72.21 H new ATOM 0 HB2 CYS A 9 -1.253 -6.342 -7.379 1.00 32.25 H new ATOM 0 HB3 CYS A 9 -0.161 -4.978 -7.521 1.00 32.25 H new ATOM 108 N TYR A 10 2.031 -6.939 -6.573 1.00 65.11 N ATOM 109 CA TYR A 10 2.612 -7.559 -5.388 1.00 3.31 C ATOM 110 C TYR A 10 2.832 -6.527 -4.286 1.00 2.21 C ATOM 111 O TYR A 10 3.037 -5.340 -4.543 1.00 21.32 O ATOM 112 CB TYR A 10 3.938 -8.237 -5.739 1.00 12.31 C ATOM 113 CG TYR A 10 4.891 -7.345 -6.503 1.00 14.15 C ATOM 114 CD1 TYR A 10 4.744 -7.150 -7.871 1.00 5.45 C ATOM 115 CD2 TYR A 10 5.937 -6.699 -5.857 1.00 1.43 C ATOM 116 CE1 TYR A 10 5.613 -6.336 -8.573 1.00 31.24 C ATOM 117 CE2 TYR A 10 6.809 -5.882 -6.550 1.00 64.44 C ATOM 118 CZ TYR A 10 6.643 -5.705 -7.908 1.00 43.51 C ATOM 119 OH TYR A 10 7.511 -4.893 -8.603 1.00 31.40 O ATOM 0 H TYR A 10 2.437 -6.036 -6.818 1.00 65.11 H new ATOM 0 HA TYR A 10 1.913 -8.311 -5.023 1.00 3.31 H new ATOM 0 HB2 TYR A 10 4.421 -8.568 -4.820 1.00 12.31 H new ATOM 0 HB3 TYR A 10 3.735 -9.129 -6.331 1.00 12.31 H new ATOM 0 HD1 TYR A 10 3.938 -7.642 -8.394 1.00 5.45 H new ATOM 0 HD2 TYR A 10 6.071 -6.838 -4.794 1.00 1.43 H new ATOM 0 HE1 TYR A 10 5.486 -6.195 -9.636 1.00 31.24 H new ATOM 0 HE2 TYR A 10 7.616 -5.385 -6.032 1.00 64.44 H new ATOM 0 HH TYR A 10 8.178 -4.524 -7.987 1.00 31.40 H new