USER MOD reduce.3.24.130724 H: found=0, std=0, add=62, rem=0, adj=3 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+ 180:sc= 0 (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 1.476 0.007 -0.079 1.00 3.52 N ATOM 2 CA GLY A 1 2.268 0.000 -1.295 1.00 1.50 C ATOM 3 C GLY A 1 1.983 -1.207 -2.166 1.00 33.03 C ATOM 4 O GLY A 1 2.071 -2.346 -1.708 1.00 35.51 O ATOM 0 H1 GLY A 1 1.708 0.852 0.481 1.00 3.52 H new ATOM 0 H2 GLY A 1 0.465 0.020 -0.323 1.00 3.52 H new ATOM 0 H3 GLY A 1 1.687 -0.846 0.477 1.00 3.52 H new ATOM 0 HA2 GLY A 1 2.066 0.909 -1.862 1.00 1.50 H new ATOM 0 HA3 GLY A 1 3.327 0.015 -1.035 1.00 1.50 H new ATOM 8 N VAL A 2 1.638 -0.958 -3.425 1.00 70.42 N ATOM 9 CA VAL A 2 1.338 -2.034 -4.362 1.00 72.23 C ATOM 10 C VAL A 2 2.022 -1.801 -5.704 1.00 65.13 C ATOM 11 O VAL A 2 1.868 -0.744 -6.317 1.00 64.22 O ATOM 12 CB VAL A 2 -0.179 -2.173 -4.590 1.00 32.53 C ATOM 13 CG1 VAL A 2 -0.766 -0.865 -5.098 1.00 25.05 C ATOM 14 CG2 VAL A 2 -0.470 -3.309 -5.559 1.00 32.31 C ATOM 0 H VAL A 2 1.559 -0.021 -3.820 1.00 70.42 H new ATOM 0 HA VAL A 2 1.718 -2.954 -3.918 1.00 72.23 H new ATOM 0 HB VAL A 2 -0.651 -2.409 -3.636 1.00 32.53 H new ATOM 0 HG11 VAL A 2 -1.838 -0.983 -5.253 1.00 25.05 H new ATOM 0 HG12 VAL A 2 -0.590 -0.078 -4.365 1.00 25.05 H new ATOM 0 HG13 VAL A 2 -0.291 -0.595 -6.041 1.00 25.05 H new ATOM 0 HG21 VAL A 2 -1.546 -3.393 -5.709 1.00 32.31 H new ATOM 0 HG22 VAL A 2 0.014 -3.106 -6.514 1.00 32.31 H new ATOM 0 HG23 VAL A 2 -0.087 -4.244 -5.150 1.00 32.31 H new ATOM 24 N CYS A 3 2.779 -2.795 -6.157 1.00 25.14 N ATOM 25 CA CYS A 3 3.489 -2.700 -7.427 1.00 11.13 C ATOM 26 C CYS A 3 2.856 -3.613 -8.473 1.00 23.11 C ATOM 27 O CYS A 3 3.034 -4.831 -8.439 1.00 35.24 O ATOM 28 CB CYS A 3 4.963 -3.064 -7.240 1.00 30.50 C ATOM 29 SG CYS A 3 5.935 -1.802 -6.358 1.00 2.34 S ATOM 0 H CYS A 3 2.917 -3.677 -5.663 1.00 25.14 H new ATOM 0 HA CYS A 3 3.418 -1.671 -7.778 1.00 11.13 H new ATOM 0 HB2 CYS A 3 5.027 -4.004 -6.693 1.00 30.50 H new ATOM 0 HB3 CYS A 3 5.411 -3.234 -8.219 1.00 30.50 H new ATOM 0 HG CYS A 3 7.167 -2.202 -6.247 1.00 2.34 H new ATOM 34 N CYS A 4 2.118 -3.016 -9.402 1.00 71.04 N ATOM 35 CA CYS A 4 1.458 -3.774 -10.459 1.00 3.41 C ATOM 36 C CYS A 4 2.368 -3.916 -11.675 1.00 64.25 C ATOM 37 O CYS A 4 2.641 -2.943 -12.378 1.00 31.44 O ATOM 38 CB CYS A 4 0.150 -3.091 -10.864 1.00 62.21 C ATOM 39 SG CYS A 4 -1.168 -3.207 -9.612 1.00 4.33 S ATOM 0 H CYS A 4 1.962 -2.009 -9.445 1.00 71.04 H new ATOM 0 HA CYS A 4 1.236 -4.770 -10.074 1.00 3.41 H new ATOM 0 HB2 CYS A 4 0.350 -2.039 -11.069 1.00 62.21 H new ATOM 0 HB3 CYS A 4 -0.207 -3.535 -11.794 1.00 62.21 H new ATOM 44 N GLY A 5 2.836 -5.137 -11.919 1.00 35.25 N ATOM 45 CA GLY A 5 3.710 -5.385 -13.050 1.00 74.41 C ATOM 46 C GLY A 5 3.595 -6.804 -13.571 1.00 23.54 C ATOM 47 O GLY A 5 3.276 -7.726 -12.819 1.00 4.43 O ATOM 0 H GLY A 5 2.625 -5.959 -11.353 1.00 35.25 H new ATOM 0 HA2 GLY A 5 3.469 -4.686 -13.851 1.00 74.41 H new ATOM 0 HA3 GLY A 5 4.742 -5.191 -12.757 1.00 74.41 H new ATOM 51 N VAL A 6 3.855 -6.982 -14.862 1.00 72.12 N ATOM 52 CA VAL A 6 3.779 -8.299 -15.483 1.00 71.20 C ATOM 53 C VAL A 6 2.368 -8.869 -15.393 1.00 13.24 C ATOM 54 O VAL A 6 2.181 -10.083 -15.317 1.00 61.21 O ATOM 55 CB VAL A 6 4.762 -9.286 -14.827 1.00 23.51 C ATOM 56 CG1 VAL A 6 4.943 -10.519 -15.699 1.00 65.15 C ATOM 57 CG2 VAL A 6 6.099 -8.610 -14.562 1.00 14.33 C ATOM 0 H VAL A 6 4.120 -6.230 -15.499 1.00 72.12 H new ATOM 0 HA VAL A 6 4.049 -8.171 -16.531 1.00 71.20 H new ATOM 0 HB VAL A 6 4.346 -9.604 -13.871 1.00 23.51 H new ATOM 0 HG11 VAL A 6 5.641 -11.205 -15.219 1.00 65.15 H new ATOM 0 HG12 VAL A 6 3.981 -11.015 -15.833 1.00 65.15 H new ATOM 0 HG13 VAL A 6 5.336 -10.222 -16.671 1.00 65.15 H new ATOM 0 HG21 VAL A 6 6.781 -9.322 -14.098 1.00 14.33 H new ATOM 0 HG22 VAL A 6 6.523 -8.261 -15.504 1.00 14.33 H new ATOM 0 HG23 VAL A 6 5.952 -7.761 -13.894 1.00 14.33 H new ATOM 67 N SER A 7 1.376 -7.983 -15.401 1.00 63.54 N ATOM 68 CA SER A 7 -0.019 -8.398 -15.317 1.00 53.31 C ATOM 69 C SER A 7 -0.337 -8.957 -13.934 1.00 33.13 C ATOM 70 O SER A 7 -1.236 -9.784 -13.777 1.00 63.33 O ATOM 71 CB SER A 7 -0.327 -9.447 -16.387 1.00 54.11 C ATOM 72 OG SER A 7 0.144 -9.033 -17.658 1.00 23.23 O ATOM 0 H SER A 7 1.513 -6.974 -15.465 1.00 63.54 H new ATOM 0 HA SER A 7 -0.644 -7.521 -15.488 1.00 53.31 H new ATOM 0 HB2 SER A 7 0.137 -10.395 -16.115 1.00 54.11 H new ATOM 0 HB3 SER A 7 -1.402 -9.619 -16.433 1.00 54.11 H new ATOM 0 HG SER A 7 -0.064 -9.721 -18.324 1.00 23.23 H new ATOM 78 N PHE A 8 0.407 -8.500 -12.932 1.00 54.51 N ATOM 79 CA PHE A 8 0.206 -8.954 -11.561 1.00 70.01 C ATOM 80 C PHE A 8 0.813 -7.968 -10.567 1.00 70.30 C ATOM 81 O PHE A 8 1.921 -7.470 -10.767 1.00 51.44 O ATOM 82 CB PHE A 8 0.825 -10.340 -11.365 1.00 14.30 C ATOM 83 CG PHE A 8 2.254 -10.298 -10.905 1.00 32.42 C ATOM 84 CD1 PHE A 8 2.559 -10.121 -9.565 1.00 42.51 C ATOM 85 CD2 PHE A 8 3.292 -10.438 -11.812 1.00 32.01 C ATOM 86 CE1 PHE A 8 3.873 -10.081 -9.139 1.00 64.43 C ATOM 87 CE2 PHE A 8 4.608 -10.400 -11.392 1.00 21.21 C ATOM 88 CZ PHE A 8 4.899 -10.223 -10.054 1.00 1.45 C ATOM 0 H PHE A 8 1.155 -7.815 -13.044 1.00 54.51 H new ATOM 0 HA PHE A 8 -0.867 -9.013 -11.377 1.00 70.01 H new ATOM 0 HB2 PHE A 8 0.233 -10.894 -10.636 1.00 14.30 H new ATOM 0 HB3 PHE A 8 0.770 -10.890 -12.304 1.00 14.30 H new ATOM 0 HD1 PHE A 8 1.761 -10.013 -8.845 1.00 42.51 H new ATOM 0 HD2 PHE A 8 3.070 -10.578 -12.860 1.00 32.01 H new ATOM 0 HE1 PHE A 8 4.098 -9.939 -8.092 1.00 64.43 H new ATOM 0 HE2 PHE A 8 5.408 -10.509 -12.110 1.00 21.21 H new ATOM 0 HZ PHE A 8 5.927 -10.196 -9.723 1.00 1.45 H new ATOM 98 N CYS A 9 0.079 -7.691 -9.495 1.00 31.34 N ATOM 99 CA CYS A 9 0.542 -6.765 -8.469 1.00 2.14 C ATOM 100 C CYS A 9 1.060 -7.520 -7.248 1.00 3.02 C ATOM 101 O CYS A 9 0.585 -8.611 -6.932 1.00 22.10 O ATOM 102 CB CYS A 9 -0.589 -5.821 -8.056 1.00 2.11 C ATOM 103 SG CYS A 9 -1.573 -5.185 -9.451 1.00 3.10 S ATOM 0 H CYS A 9 -0.840 -8.095 -9.314 1.00 31.34 H new ATOM 0 HA CYS A 9 1.361 -6.179 -8.887 1.00 2.14 H new ATOM 0 HB2 CYS A 9 -1.252 -6.345 -7.367 1.00 2.11 H new ATOM 0 HB3 CYS A 9 -0.164 -4.978 -7.511 1.00 2.11 H new ATOM 108 N TYR A 10 2.036 -6.931 -6.566 1.00 23.53 N ATOM 109 CA TYR A 10 2.621 -7.549 -5.381 1.00 53.30 C ATOM 110 C TYR A 10 2.839 -6.516 -4.280 1.00 43.50 C ATOM 111 O TYR A 10 3.040 -5.329 -4.538 1.00 3.41 O ATOM 112 CB TYR A 10 3.948 -8.223 -5.734 1.00 35.25 C ATOM 113 CG TYR A 10 4.897 -7.329 -6.499 1.00 74.33 C ATOM 114 CD1 TYR A 10 4.748 -7.135 -7.867 1.00 71.42 C ATOM 115 CD2 TYR A 10 5.942 -6.679 -5.856 1.00 23.55 C ATOM 116 CE1 TYR A 10 5.613 -6.320 -8.571 1.00 71.23 C ATOM 117 CE2 TYR A 10 6.811 -5.861 -6.551 1.00 61.32 C ATOM 118 CZ TYR A 10 6.643 -5.685 -7.909 1.00 35.02 C ATOM 119 OH TYR A 10 7.507 -4.872 -8.606 1.00 12.14 O ATOM 0 H TYR A 10 2.439 -6.027 -6.813 1.00 23.53 H new ATOM 0 HA TYR A 10 1.925 -8.303 -5.014 1.00 53.30 H new ATOM 0 HB2 TYR A 10 4.434 -8.553 -4.816 1.00 35.25 H new ATOM 0 HB3 TYR A 10 3.746 -9.116 -6.326 1.00 35.25 H new ATOM 0 HD1 TYR A 10 3.942 -7.630 -8.389 1.00 71.42 H new ATOM 0 HD2 TYR A 10 6.078 -6.816 -4.793 1.00 23.55 H new ATOM 0 HE1 TYR A 10 5.483 -6.181 -9.634 1.00 71.23 H new ATOM 0 HE2 TYR A 10 7.617 -5.362 -6.034 1.00 61.32 H new ATOM 0 HH TYR A 10 8.174 -4.501 -7.992 1.00 12.14 H new