USER MOD reduce.3.24.130724 H: found=0, std=0, add=71, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 56 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 CYS N :NH3+ 159:sc= 0.35 (180deg=0.089) USER MOD Single : A 2 THR OG1 : rot 180:sc= -0.882 USER MOD Single : A 4 SER OG : rot 180:sc= 0 USER MOD Single : A 10 HIS : no HE2:sc= -0.222 K(o=-0.22,f=-0.94) USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 1 0.709 -2.736 1.232 1.00 70.44 N ATOM 2 CA CYS A 1 1.749 -1.737 1.023 1.00 45.05 C ATOM 3 C CYS A 1 3.137 -2.350 1.189 1.00 53.12 C ATOM 4 O CYS A 1 3.331 -3.269 1.986 1.00 54.03 O ATOM 5 CB CYS A 1 1.574 -0.575 2.004 1.00 1.23 C ATOM 6 SG CYS A 1 -0.090 0.167 1.987 1.00 43.45 S ATOM 0 H1 CYS A 1 -0.186 -2.261 1.467 1.00 70.44 H new ATOM 0 H2 CYS A 1 0.586 -3.296 0.364 1.00 70.44 H new ATOM 0 H3 CYS A 1 0.983 -3.365 2.014 1.00 70.44 H new ATOM 0 HA CYS A 1 1.656 -1.362 0.004 1.00 45.05 H new ATOM 0 HB2 CYS A 1 1.793 -0.928 3.012 1.00 1.23 H new ATOM 0 HB3 CYS A 1 2.307 0.197 1.771 1.00 1.23 H new ATOM 10 N THR A 2 4.098 -1.838 0.428 1.00 72.01 N ATOM 11 CA THR A 2 5.467 -2.335 0.489 1.00 71.03 C ATOM 12 C THR A 2 6.354 -1.407 1.309 1.00 62.03 C ATOM 13 O THR A 2 5.879 -0.430 1.888 1.00 12.34 O ATOM 14 CB THR A 2 6.070 -2.492 -0.919 1.00 72.14 C ATOM 15 OG1 THR A 2 5.901 -1.279 -1.662 1.00 70.31 O ATOM 16 CG2 THR A 2 5.415 -3.644 -1.665 1.00 51.42 C ATOM 0 H THR A 2 3.954 -1.079 -0.238 1.00 72.01 H new ATOM 0 HA THR A 2 5.427 -3.312 0.970 1.00 71.03 H new ATOM 0 HB THR A 2 7.133 -2.708 -0.812 1.00 72.14 H new ATOM 0 HG1 THR A 2 6.289 -1.386 -2.556 1.00 70.31 H new ATOM 0 HG21 THR A 2 5.858 -3.734 -2.657 1.00 51.42 H new ATOM 0 HG22 THR A 2 5.571 -4.571 -1.112 1.00 51.42 H new ATOM 0 HG23 THR A 2 4.346 -3.454 -1.761 1.00 51.42 H new ATOM 24 N ALA A 3 7.645 -1.715 1.353 1.00 63.53 N ATOM 25 CA ALA A 3 8.600 -0.906 2.101 1.00 13.11 C ATOM 26 C ALA A 3 9.330 0.069 1.183 1.00 24.51 C ATOM 27 O ALA A 3 10.396 0.580 1.527 1.00 41.24 O ATOM 28 CB ALA A 3 9.596 -1.799 2.825 1.00 40.15 C ATOM 0 H ALA A 3 8.055 -2.520 0.879 1.00 63.53 H new ATOM 0 HA ALA A 3 8.047 -0.325 2.839 1.00 13.11 H new ATOM 0 HB1 ALA A 3 10.303 -1.181 3.379 1.00 40.15 H new ATOM 0 HB2 ALA A 3 9.064 -2.451 3.517 1.00 40.15 H new ATOM 0 HB3 ALA A 3 10.136 -2.405 2.098 1.00 40.15 H new ATOM 34 N SER A 4 8.751 0.321 0.014 1.00 42.12 N ATOM 35 CA SER A 4 9.350 1.232 -0.955 1.00 53.30 C ATOM 36 C SER A 4 9.596 2.602 -0.333 1.00 70.34 C ATOM 37 O SER A 4 9.011 2.944 0.696 1.00 61.10 O ATOM 38 CB SER A 4 8.446 1.372 -2.181 1.00 54.51 C ATOM 39 OG SER A 4 9.161 1.902 -3.285 1.00 2.22 O ATOM 0 H SER A 4 7.868 -0.092 -0.286 1.00 42.12 H new ATOM 0 HA SER A 4 10.309 0.815 -1.264 1.00 53.30 H new ATOM 0 HB2 SER A 4 8.033 0.399 -2.445 1.00 54.51 H new ATOM 0 HB3 SER A 4 7.604 2.022 -1.943 1.00 54.51 H new ATOM 0 HG SER A 4 8.561 1.980 -4.056 1.00 2.22 H new ATOM 44 N ILE A 5 10.467 3.384 -0.963 1.00 25.23 N ATOM 45 CA ILE A 5 10.792 4.718 -0.472 1.00 11.45 C ATOM 46 C ILE A 5 10.639 5.761 -1.574 1.00 63.33 C ATOM 47 O ILE A 5 11.478 5.884 -2.467 1.00 34.11 O ATOM 48 CB ILE A 5 12.226 4.779 0.083 1.00 64.11 C ATOM 49 CG1 ILE A 5 12.590 6.219 0.458 1.00 32.14 C ATOM 50 CG2 ILE A 5 13.213 4.227 -0.934 1.00 54.33 C ATOM 51 CD1 ILE A 5 11.642 6.838 1.461 1.00 71.30 C ATOM 0 H ILE A 5 10.960 3.117 -1.815 1.00 25.23 H new ATOM 0 HA ILE A 5 10.091 4.938 0.333 1.00 11.45 H new ATOM 0 HB ILE A 5 12.278 4.164 0.981 1.00 64.11 H new ATOM 0 HG12 ILE A 5 13.600 6.236 0.866 1.00 32.14 H new ATOM 0 HG13 ILE A 5 12.601 6.830 -0.445 1.00 32.14 H new ATOM 0 HG21 ILE A 5 14.222 4.277 -0.526 1.00 54.33 H new ATOM 0 HG22 ILE A 5 12.963 3.190 -1.157 1.00 54.33 H new ATOM 0 HG23 ILE A 5 13.162 4.818 -1.849 1.00 54.33 H new ATOM 0 HD11 ILE A 5 11.960 7.857 1.681 1.00 71.30 H new ATOM 0 HD12 ILE A 5 10.634 6.853 1.047 1.00 71.30 H new ATOM 0 HD13 ILE A 5 11.649 6.250 2.379 1.00 71.30 H new ATOM 62 N PRO A 6 9.544 6.532 -1.511 1.00 44.23 N ATOM 63 CA PRO A 6 8.539 6.395 -0.452 1.00 32.03 C ATOM 64 C PRO A 6 7.740 5.102 -0.577 1.00 72.21 C ATOM 65 O PRO A 6 7.796 4.404 -1.590 1.00 1.22 O ATOM 66 CB PRO A 6 7.630 7.608 -0.668 1.00 24.11 C ATOM 67 CG PRO A 6 7.785 7.946 -2.109 1.00 53.12 C ATOM 68 CD PRO A 6 9.203 7.598 -2.468 1.00 4.13 C ATOM 0 HA PRO A 6 8.992 6.355 0.539 1.00 32.03 H new ATOM 0 HB2 PRO A 6 6.593 7.374 -0.426 1.00 24.11 H new ATOM 0 HB3 PRO A 6 7.925 8.442 -0.032 1.00 24.11 H new ATOM 0 HG2 PRO A 6 7.079 7.383 -2.720 1.00 53.12 H new ATOM 0 HG3 PRO A 6 7.587 9.003 -2.285 1.00 53.12 H new ATOM 0 HD2 PRO A 6 9.284 7.254 -3.499 1.00 4.13 H new ATOM 0 HD3 PRO A 6 9.866 8.457 -2.366 1.00 4.13 H new ATOM 73 N PRO A 7 6.977 4.774 0.477 1.00 12.13 N ATOM 74 CA PRO A 7 6.151 3.563 0.510 1.00 74.45 C ATOM 75 C PRO A 7 4.966 3.645 -0.448 1.00 64.51 C ATOM 76 O PRO A 7 4.455 4.729 -0.728 1.00 24.24 O ATOM 77 CB PRO A 7 5.664 3.504 1.958 1.00 64.11 C ATOM 78 CG PRO A 7 5.703 4.918 2.428 1.00 25.04 C ATOM 79 CD PRO A 7 6.862 5.560 1.717 1.00 33.43 C ATOM 0 HA PRO A 7 6.709 2.680 0.198 1.00 74.45 H new ATOM 0 HB2 PRO A 7 4.656 3.094 2.020 1.00 64.11 H new ATOM 0 HB3 PRO A 7 6.306 2.867 2.566 1.00 64.11 H new ATOM 0 HG2 PRO A 7 4.770 5.432 2.196 1.00 25.04 H new ATOM 0 HG3 PRO A 7 5.833 4.966 3.509 1.00 25.04 H new ATOM 0 HD2 PRO A 7 6.673 6.613 1.509 1.00 33.43 H new ATOM 0 HD3 PRO A 7 7.775 5.511 2.310 1.00 33.43 H new ATOM 84 N ILE A 8 4.535 2.490 -0.948 1.00 25.01 N ATOM 85 CA ILE A 8 3.410 2.432 -1.872 1.00 42.31 C ATOM 86 C ILE A 8 2.260 1.618 -1.287 1.00 51.31 C ATOM 87 O ILE A 8 2.471 0.726 -0.465 1.00 2.25 O ATOM 88 CB ILE A 8 3.822 1.819 -3.223 1.00 65.45 C ATOM 89 CG1 ILE A 8 3.645 0.300 -3.194 1.00 33.44 C ATOM 90 CG2 ILE A 8 5.262 2.184 -3.552 1.00 13.24 C ATOM 91 CD1 ILE A 8 4.264 -0.404 -4.381 1.00 44.42 C ATOM 0 H ILE A 8 4.948 1.584 -0.728 1.00 25.01 H new ATOM 0 HA ILE A 8 3.081 3.459 -2.033 1.00 42.31 H new ATOM 0 HB ILE A 8 3.177 2.226 -4.002 1.00 65.45 H new ATOM 0 HG12 ILE A 8 4.088 -0.092 -2.278 1.00 33.44 H new ATOM 0 HG13 ILE A 8 2.581 0.067 -3.158 1.00 33.44 H new ATOM 0 HG21 ILE A 8 5.539 1.744 -4.510 1.00 13.24 H new ATOM 0 HG22 ILE A 8 5.358 3.268 -3.610 1.00 13.24 H new ATOM 0 HG23 ILE A 8 5.921 1.802 -2.773 1.00 13.24 H new ATOM 0 HD11 ILE A 8 4.100 -1.478 -4.293 1.00 44.42 H new ATOM 0 HD12 ILE A 8 3.804 -0.040 -5.300 1.00 44.42 H new ATOM 0 HD13 ILE A 8 5.335 -0.202 -4.406 1.00 44.42 H new ATOM 102 N CYS A 9 1.043 1.931 -1.717 1.00 43.41 N ATOM 103 CA CYS A 9 -0.143 1.230 -1.239 1.00 34.33 C ATOM 104 C CYS A 9 -1.132 0.994 -2.375 1.00 75.14 C ATOM 105 O CYS A 9 -1.762 1.931 -2.868 1.00 51.30 O ATOM 106 CB CYS A 9 -0.815 2.026 -0.120 1.00 25.04 C ATOM 107 SG CYS A 9 0.193 2.184 1.390 1.00 53.40 S ATOM 0 H CYS A 9 0.852 2.667 -2.397 1.00 43.41 H new ATOM 0 HA CYS A 9 0.171 0.262 -0.849 1.00 34.33 H new ATOM 0 HB2 CYS A 9 -1.053 3.023 -0.491 1.00 25.04 H new ATOM 0 HB3 CYS A 9 -1.760 1.546 0.135 1.00 25.04 H new ATOM 111 N HIS A 10 -1.263 -0.262 -2.788 1.00 72.01 N ATOM 112 CA HIS A 10 -2.177 -0.622 -3.868 1.00 5.33 C ATOM 113 C HIS A 10 -3.422 -1.312 -3.318 1.00 60.33 C ATOM 114 O HIS A 10 -4.003 -2.180 -3.971 1.00 64.53 O ATOM 115 CB HIS A 10 -1.477 -1.533 -4.876 1.00 10.23 C ATOM 116 CG HIS A 10 -1.080 -2.861 -4.307 1.00 11.42 C ATOM 117 ND1 HIS A 10 -1.881 -3.982 -4.387 1.00 24.03 N ATOM 118 CD2 HIS A 10 0.039 -3.245 -3.650 1.00 40.32 C ATOM 119 CE1 HIS A 10 -1.270 -4.997 -3.801 1.00 13.34 C ATOM 120 NE2 HIS A 10 -0.103 -4.576 -3.346 1.00 13.41 N ATOM 0 H HIS A 10 -0.748 -1.048 -2.392 1.00 72.01 H new ATOM 0 HA HIS A 10 -2.484 0.295 -4.372 1.00 5.33 H new ATOM 0 HB2 HIS A 10 -2.138 -1.695 -5.728 1.00 10.23 H new ATOM 0 HB3 HIS A 10 -0.588 -1.028 -5.254 1.00 10.23 H new ATOM 0 HD1 HIS A 10 -2.800 -4.021 -4.829 1.00 24.03 H new ATOM 0 HD2 HIS A 10 0.886 -2.620 -3.409 1.00 40.32 H new ATOM 0 HE1 HIS A 10 -1.659 -6.000 -3.710 1.00 13.34 H new