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 1.417 0.088 -0.167 1.00 23.11 N ATOM 2 CA GLY A 1 2.338 -0.018 -1.284 1.00 30.44 C ATOM 3 C GLY A 1 2.052 -1.223 -2.158 1.00 60.01 C ATOM 4 O GLY A 1 2.176 -2.365 -1.715 1.00 12.23 O ATOM 0 H1 GLY A 1 1.654 0.927 0.400 1.00 23.11 H new ATOM 0 H2 GLY A 1 0.445 0.176 -0.526 1.00 23.11 H new ATOM 0 H3 GLY A 1 1.491 -0.763 0.426 1.00 23.11 H new ATOM 0 HA2 GLY A 1 2.278 0.888 -1.888 1.00 30.44 H new ATOM 0 HA3 GLY A 1 3.358 -0.081 -0.905 1.00 30.44 H new ATOM 8 N VAL A 2 1.667 -0.969 -3.405 1.00 34.32 N ATOM 9 CA VAL A 2 1.361 -2.042 -4.344 1.00 4.01 C ATOM 10 C VAL A 2 2.042 -1.807 -5.687 1.00 45.44 C ATOM 11 O VAL A 2 1.895 -0.745 -6.293 1.00 53.23 O ATOM 12 CB VAL A 2 -0.157 -2.178 -4.567 1.00 44.51 C ATOM 13 CG1 VAL A 2 -0.740 -0.870 -5.082 1.00 64.41 C ATOM 14 CG2 VAL A 2 -0.454 -3.319 -5.528 1.00 44.43 C ATOM 0 H VAL A 2 1.560 -0.030 -3.788 1.00 34.32 H new ATOM 0 HA VAL A 2 1.739 -2.965 -3.904 1.00 4.01 H new ATOM 0 HB VAL A 2 -0.628 -2.407 -3.611 1.00 44.51 H new ATOM 0 HG11 VAL A 2 -1.813 -0.985 -5.234 1.00 64.41 H new ATOM 0 HG12 VAL A 2 -0.559 -0.079 -4.354 1.00 64.41 H new ATOM 0 HG13 VAL A 2 -0.266 -0.608 -6.028 1.00 64.41 H new ATOM 0 HG21 VAL A 2 -1.531 -3.401 -5.674 1.00 44.43 H new ATOM 0 HG22 VAL A 2 0.028 -3.123 -6.486 1.00 44.43 H new ATOM 0 HG23 VAL A 2 -0.072 -4.252 -5.114 1.00 44.43 H new ATOM 24 N CYS A 3 2.789 -2.804 -6.149 1.00 23.23 N ATOM 25 CA CYS A 3 3.494 -2.707 -7.421 1.00 63.31 C ATOM 26 C CYS A 3 2.859 -3.620 -8.466 1.00 31.32 C ATOM 27 O CYS A 3 3.037 -4.838 -8.433 1.00 65.21 O ATOM 28 CB CYS A 3 4.969 -3.071 -7.240 1.00 3.43 C ATOM 29 SG CYS A 3 5.943 -1.808 -6.359 1.00 43.22 S ATOM 0 H CYS A 3 2.922 -3.690 -5.660 1.00 23.23 H new ATOM 0 HA CYS A 3 3.421 -1.677 -7.770 1.00 63.31 H new ATOM 0 HB2 CYS A 3 5.036 -4.012 -6.694 1.00 3.43 H new ATOM 0 HB3 CYS A 3 5.414 -3.239 -8.221 1.00 3.43 H new ATOM 0 HG CYS A 3 7.176 -2.207 -6.253 1.00 43.22 H new ATOM 34 N CYS A 4 2.117 -3.023 -9.392 1.00 72.13 N ATOM 35 CA CYS A 4 1.454 -3.781 -10.447 1.00 42.52 C ATOM 36 C CYS A 4 2.360 -3.921 -11.667 1.00 24.41 C ATOM 37 O CYS A 4 2.630 -2.948 -12.369 1.00 53.22 O ATOM 38 CB CYS A 4 0.144 -3.099 -10.847 1.00 42.03 C ATOM 39 SG CYS A 4 -1.169 -3.217 -9.591 1.00 13.24 S ATOM 0 H CYS A 4 1.959 -2.016 -9.434 1.00 72.13 H new ATOM 0 HA CYS A 4 1.235 -4.777 -10.062 1.00 42.52 H new ATOM 0 HB2 CYS A 4 0.342 -2.047 -11.052 1.00 42.03 H new ATOM 0 HB3 CYS A 4 -0.215 -3.543 -11.776 1.00 42.03 H new ATOM 44 N GLY A 5 2.828 -5.142 -11.912 1.00 53.25 N ATOM 45 CA GLY A 5 3.698 -5.388 -13.047 1.00 61.42 C ATOM 46 C GLY A 5 3.583 -6.807 -13.568 1.00 64.14 C ATOM 47 O GLY A 5 3.268 -7.729 -12.816 1.00 71.11 O ATOM 0 H GLY A 5 2.620 -5.964 -11.345 1.00 53.25 H new ATOM 0 HA2 GLY A 5 3.453 -4.689 -13.847 1.00 61.42 H new ATOM 0 HA3 GLY A 5 4.731 -5.193 -12.758 1.00 61.42 H new ATOM 51 N VAL A 6 3.839 -6.984 -14.861 1.00 55.40 N ATOM 52 CA VAL A 6 3.762 -8.300 -15.483 1.00 33.24 C ATOM 53 C VAL A 6 2.351 -8.871 -15.388 1.00 24.33 C ATOM 54 O VAL A 6 2.166 -10.086 -15.312 1.00 42.14 O ATOM 55 CB VAL A 6 4.748 -9.287 -14.831 1.00 23.13 C ATOM 56 CG1 VAL A 6 4.927 -10.519 -15.705 1.00 25.03 C ATOM 57 CG2 VAL A 6 6.085 -8.609 -14.570 1.00 30.42 C ATOM 0 H VAL A 6 4.102 -6.232 -15.498 1.00 55.40 H new ATOM 0 HA VAL A 6 4.029 -8.171 -16.532 1.00 33.24 H new ATOM 0 HB VAL A 6 4.336 -9.607 -13.874 1.00 23.13 H new ATOM 0 HG11 VAL A 6 5.627 -11.205 -15.228 1.00 25.03 H new ATOM 0 HG12 VAL A 6 3.965 -11.015 -15.836 1.00 25.03 H new ATOM 0 HG13 VAL A 6 5.317 -10.221 -16.678 1.00 25.03 H new ATOM 0 HG21 VAL A 6 6.770 -9.321 -14.109 1.00 30.42 H new ATOM 0 HG22 VAL A 6 6.506 -8.259 -15.513 1.00 30.42 H new ATOM 0 HG23 VAL A 6 5.938 -7.761 -13.901 1.00 30.42 H new ATOM 67 N SER A 7 1.359 -7.987 -15.392 1.00 41.13 N ATOM 68 CA SER A 7 -0.036 -8.403 -15.303 1.00 43.54 C ATOM 69 C SER A 7 -0.348 -8.963 -13.919 1.00 73.34 C ATOM 70 O SER A 7 -1.245 -9.791 -13.760 1.00 75.45 O ATOM 71 CB SER A 7 -0.347 -9.451 -16.373 1.00 63.11 C ATOM 72 OG SER A 7 0.120 -9.036 -17.645 1.00 62.01 O ATOM 0 H SER A 7 1.495 -6.978 -15.456 1.00 41.13 H new ATOM 0 HA SER A 7 -0.663 -7.527 -15.471 1.00 43.54 H new ATOM 0 HB2 SER A 7 0.118 -10.399 -16.103 1.00 63.11 H new ATOM 0 HB3 SER A 7 -1.422 -9.624 -16.416 1.00 63.11 H new ATOM 0 HG SER A 7 -0.090 -9.724 -18.311 1.00 62.01 H new ATOM 78 N PHE A 8 0.399 -8.506 -12.920 1.00 54.30 N ATOM 79 CA PHE A 8 0.203 -8.961 -11.549 1.00 22.43 C ATOM 80 C PHE A 8 0.813 -7.976 -10.556 1.00 13.21 C ATOM 81 O PHE A 8 1.920 -7.476 -10.760 1.00 35.13 O ATOM 82 CB PHE A 8 0.824 -10.347 -11.356 1.00 12.43 C ATOM 83 CG PHE A 8 2.255 -10.304 -10.901 1.00 34.34 C ATOM 84 CD1 PHE A 8 2.565 -10.127 -9.562 1.00 35.12 C ATOM 85 CD2 PHE A 8 3.290 -10.442 -11.811 1.00 75.34 C ATOM 86 CE1 PHE A 8 3.880 -10.087 -9.141 1.00 2.04 C ATOM 87 CE2 PHE A 8 4.607 -10.403 -11.396 1.00 23.40 C ATOM 88 CZ PHE A 8 4.903 -10.227 -10.059 1.00 12.44 C ATOM 0 H PHE A 8 1.146 -7.821 -13.034 1.00 54.30 H new ATOM 0 HA PHE A 8 -0.869 -9.021 -11.362 1.00 22.43 H new ATOM 0 HB2 PHE A 8 0.235 -10.902 -10.625 1.00 12.43 H new ATOM 0 HB3 PHE A 8 0.766 -10.896 -12.296 1.00 12.43 H new ATOM 0 HD1 PHE A 8 1.770 -10.019 -8.840 1.00 35.12 H new ATOM 0 HD2 PHE A 8 3.065 -10.582 -12.858 1.00 75.34 H new ATOM 0 HE1 PHE A 8 4.108 -9.946 -8.095 1.00 2.04 H new ATOM 0 HE2 PHE A 8 5.404 -10.510 -12.117 1.00 23.40 H new ATOM 0 HZ PHE A 8 5.932 -10.199 -9.732 1.00 12.44 H new ATOM 98 N CYS A 9 0.082 -7.700 -9.481 1.00 21.22 N ATOM 99 CA CYS A 9 0.548 -6.774 -8.456 1.00 20.22 C ATOM 100 C CYS A 9 1.071 -7.530 -7.237 1.00 51.43 C ATOM 101 O CYS A 9 0.598 -8.621 -6.920 1.00 72.25 O ATOM 102 CB CYS A 9 -0.582 -5.831 -8.039 1.00 34.44 C ATOM 103 SG CYS A 9 -1.572 -5.195 -9.430 1.00 22.52 S ATOM 0 H CYS A 9 -0.836 -8.105 -9.297 1.00 21.22 H new ATOM 0 HA CYS A 9 1.365 -6.187 -8.876 1.00 20.22 H new ATOM 0 HB2 CYS A 9 -1.242 -6.355 -7.347 1.00 34.44 H new ATOM 0 HB3 CYS A 9 -0.155 -4.988 -7.495 1.00 34.44 H new ATOM 108 N TYR A 10 2.049 -6.941 -6.558 1.00 40.23 N ATOM 109 CA TYR A 10 2.638 -7.558 -5.376 1.00 60.41 C ATOM 110 C TYR A 10 2.859 -6.526 -4.275 1.00 44.21 C ATOM 111 O TYR A 10 3.059 -5.338 -4.533 1.00 34.52 O ATOM 112 CB TYR A 10 3.964 -8.231 -5.734 1.00 23.43 C ATOM 113 CG TYR A 10 4.910 -7.336 -6.502 1.00 11.01 C ATOM 114 CD1 TYR A 10 4.757 -7.141 -7.869 1.00 75.11 C ATOM 115 CD2 TYR A 10 5.957 -6.686 -5.861 1.00 41.31 C ATOM 116 CE1 TYR A 10 5.618 -6.325 -8.575 1.00 44.54 C ATOM 117 CE2 TYR A 10 6.823 -5.866 -6.559 1.00 31.11 C ATOM 118 CZ TYR A 10 6.650 -5.689 -7.916 1.00 14.12 C ATOM 119 OH TYR A 10 7.511 -4.874 -8.615 1.00 32.42 O ATOM 0 H TYR A 10 2.451 -6.037 -6.806 1.00 40.23 H new ATOM 0 HA TYR A 10 1.943 -8.312 -5.007 1.00 60.41 H new ATOM 0 HB2 TYR A 10 4.453 -8.561 -4.818 1.00 23.43 H new ATOM 0 HB3 TYR A 10 3.761 -9.123 -6.326 1.00 23.43 H new ATOM 0 HD1 TYR A 10 3.950 -7.637 -8.389 1.00 75.11 H new ATOM 0 HD2 TYR A 10 6.097 -6.824 -4.799 1.00 41.31 H new ATOM 0 HE1 TYR A 10 5.485 -6.185 -9.638 1.00 44.54 H new ATOM 0 HE2 TYR A 10 7.631 -5.366 -6.045 1.00 31.11 H new ATOM 0 HH TYR A 10 8.180 -4.503 -8.002 1.00 32.42 H new