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+ 145:sc= 0.436 (180deg=0.113) USER MOD Single : A 2 THR OG1 : rot -46:sc= 0.347 USER MOD Single : A 4 SER OG : rot 180:sc= -0.188 USER MOD Single : A 10 HIS :FLIP no HE2:sc= -0.151 F(o=-1,f=-0.15) USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 1 0.908 -2.667 0.791 1.00 3.03 N ATOM 2 CA CYS A 1 2.051 -1.886 0.334 1.00 22.04 C ATOM 3 C CYS A 1 3.210 -2.796 -0.060 1.00 24.41 C ATOM 4 O CYS A 1 3.235 -3.976 0.290 1.00 2.13 O ATOM 5 CB CYS A 1 2.500 -0.912 1.426 1.00 44.21 C ATOM 6 SG CYS A 1 1.156 0.107 2.113 1.00 53.24 S ATOM 0 H1 CYS A 1 0.419 -2.154 1.552 1.00 3.03 H new ATOM 0 H2 CYS A 1 0.252 -2.818 -0.001 1.00 3.03 H new ATOM 0 H3 CYS A 1 1.237 -3.587 1.149 1.00 3.03 H new ATOM 0 HA CYS A 1 1.743 -1.319 -0.545 1.00 22.04 H new ATOM 0 HB2 CYS A 1 2.962 -1.478 2.235 1.00 44.21 H new ATOM 0 HB3 CYS A 1 3.268 -0.254 1.018 1.00 44.21 H new ATOM 10 N THR A 2 4.171 -2.239 -0.791 1.00 23.32 N ATOM 11 CA THR A 2 5.333 -3.000 -1.233 1.00 43.32 C ATOM 12 C THR A 2 6.583 -2.594 -0.459 1.00 71.11 C ATOM 13 O THR A 2 7.699 -2.952 -0.833 1.00 60.54 O ATOM 14 CB THR A 2 5.591 -2.807 -2.739 1.00 2.51 C ATOM 15 OG1 THR A 2 6.469 -3.829 -3.221 1.00 20.43 O ATOM 16 CG2 THR A 2 6.199 -1.438 -3.014 1.00 30.41 C ATOM 0 H THR A 2 4.167 -1.264 -1.089 1.00 23.32 H new ATOM 0 HA THR A 2 5.115 -4.050 -1.041 1.00 43.32 H new ATOM 0 HB THR A 2 4.636 -2.874 -3.259 1.00 2.51 H new ATOM 0 HG1 THR A 2 7.224 -3.929 -2.605 1.00 20.43 H new ATOM 0 HG21 THR A 2 6.372 -1.325 -4.084 1.00 30.41 H new ATOM 0 HG22 THR A 2 5.515 -0.661 -2.673 1.00 30.41 H new ATOM 0 HG23 THR A 2 7.146 -1.347 -2.482 1.00 30.41 H new ATOM 24 N ALA A 3 6.388 -1.846 0.622 1.00 54.01 N ATOM 25 CA ALA A 3 7.498 -1.395 1.450 1.00 53.33 C ATOM 26 C ALA A 3 8.579 -0.728 0.604 1.00 51.52 C ATOM 27 O ALA A 3 9.734 -1.151 0.609 1.00 60.51 O ATOM 28 CB ALA A 3 8.083 -2.563 2.230 1.00 2.41 C ATOM 0 H ALA A 3 5.470 -1.540 0.944 1.00 54.01 H new ATOM 0 HA ALA A 3 7.116 -0.656 2.154 1.00 53.33 H new ATOM 0 HB1 ALA A 3 8.912 -2.211 2.845 1.00 2.41 H new ATOM 0 HB2 ALA A 3 7.314 -2.994 2.871 1.00 2.41 H new ATOM 0 HB3 ALA A 3 8.443 -3.321 1.534 1.00 2.41 H new ATOM 34 N SER A 4 8.192 0.318 -0.122 1.00 21.30 N ATOM 35 CA SER A 4 9.127 1.040 -0.976 1.00 52.43 C ATOM 36 C SER A 4 9.428 2.423 -0.405 1.00 31.25 C ATOM 37 O SER A 4 8.843 2.833 0.597 1.00 33.52 O ATOM 38 CB SER A 4 8.559 1.173 -2.390 1.00 63.41 C ATOM 39 OG SER A 4 9.511 1.748 -3.270 1.00 10.34 O ATOM 0 H SER A 4 7.239 0.683 -0.135 1.00 21.30 H new ATOM 0 HA SER A 4 10.057 0.472 -1.017 1.00 52.43 H new ATOM 0 HB2 SER A 4 8.263 0.191 -2.760 1.00 63.41 H new ATOM 0 HB3 SER A 4 7.660 1.790 -2.368 1.00 63.41 H new ATOM 0 HG SER A 4 9.125 1.821 -4.168 1.00 10.34 H new ATOM 44 N ILE A 5 10.344 3.136 -1.051 1.00 64.30 N ATOM 45 CA ILE A 5 10.722 4.472 -0.609 1.00 63.33 C ATOM 46 C ILE A 5 10.587 5.484 -1.741 1.00 63.33 C ATOM 47 O ILE A 5 11.374 5.504 -2.688 1.00 31.44 O ATOM 48 CB ILE A 5 12.168 4.503 -0.080 1.00 20.42 C ATOM 49 CG1 ILE A 5 12.405 5.767 0.750 1.00 5.44 C ATOM 50 CG2 ILE A 5 13.157 4.427 -1.234 1.00 21.14 C ATOM 51 CD1 ILE A 5 12.132 7.047 -0.009 1.00 72.11 C ATOM 0 H ILE A 5 10.838 2.811 -1.882 1.00 64.30 H new ATOM 0 HA ILE A 5 10.042 4.740 0.199 1.00 63.33 H new ATOM 0 HB ILE A 5 12.322 3.636 0.562 1.00 20.42 H new ATOM 0 HG12 ILE A 5 11.769 5.736 1.635 1.00 5.44 H new ATOM 0 HG13 ILE A 5 13.437 5.774 1.100 1.00 5.44 H new ATOM 0 HG21 ILE A 5 14.174 4.450 -0.843 1.00 21.14 H new ATOM 0 HG22 ILE A 5 13.001 3.500 -1.786 1.00 21.14 H new ATOM 0 HG23 ILE A 5 13.005 5.276 -1.900 1.00 21.14 H new ATOM 0 HD11 ILE A 5 12.320 7.902 0.640 1.00 72.11 H new ATOM 0 HD12 ILE A 5 12.786 7.101 -0.879 1.00 72.11 H new ATOM 0 HD13 ILE A 5 11.092 7.062 -0.336 1.00 72.11 H new ATOM 62 N PRO A 6 9.566 6.349 -1.643 1.00 32.24 N ATOM 63 CA PRO A 6 8.622 6.336 -0.522 1.00 14.43 C ATOM 64 C PRO A 6 7.713 5.113 -0.544 1.00 73.23 C ATOM 65 O PRO A 6 7.649 4.374 -1.527 1.00 12.01 O ATOM 66 CB PRO A 6 7.805 7.613 -0.730 1.00 41.32 C ATOM 67 CG PRO A 6 7.894 7.886 -2.192 1.00 24.32 C ATOM 68 CD PRO A 6 9.254 7.405 -2.621 1.00 2.01 C ATOM 0 HA PRO A 6 9.133 6.293 0.440 1.00 14.43 H new ATOM 0 HB2 PRO A 6 6.770 7.477 -0.415 1.00 41.32 H new ATOM 0 HB3 PRO A 6 8.209 8.441 -0.147 1.00 41.32 H new ATOM 0 HG2 PRO A 6 7.106 7.364 -2.735 1.00 24.32 H new ATOM 0 HG3 PRO A 6 7.773 8.949 -2.399 1.00 24.32 H new ATOM 0 HD2 PRO A 6 9.240 7.018 -3.640 1.00 2.01 H new ATOM 0 HD3 PRO A 6 9.991 8.208 -2.595 1.00 2.01 H new ATOM 73 N PRO A 7 6.991 4.890 0.565 1.00 55.32 N ATOM 74 CA PRO A 7 6.070 3.757 0.696 1.00 51.32 C ATOM 75 C PRO A 7 4.840 3.902 -0.194 1.00 71.13 C ATOM 76 O PRO A 7 4.212 4.961 -0.231 1.00 73.01 O ATOM 77 CB PRO A 7 5.669 3.796 2.172 1.00 21.54 C ATOM 78 CG PRO A 7 5.854 5.218 2.579 1.00 32.04 C ATOM 79 CD PRO A 7 7.017 5.729 1.774 1.00 64.11 C ATOM 0 HA PRO A 7 6.532 2.819 0.390 1.00 51.32 H new ATOM 0 HB2 PRO A 7 4.636 3.476 2.310 1.00 21.54 H new ATOM 0 HB3 PRO A 7 6.292 3.129 2.769 1.00 21.54 H new ATOM 0 HG2 PRO A 7 4.955 5.801 2.380 1.00 32.04 H new ATOM 0 HG3 PRO A 7 6.054 5.296 3.648 1.00 32.04 H new ATOM 0 HD2 PRO A 7 6.905 6.786 1.532 1.00 64.11 H new ATOM 0 HD3 PRO A 7 7.957 5.624 2.315 1.00 64.11 H new ATOM 84 N ILE A 8 4.504 2.834 -0.909 1.00 30.11 N ATOM 85 CA ILE A 8 3.348 2.843 -1.797 1.00 25.12 C ATOM 86 C ILE A 8 2.352 1.753 -1.414 1.00 30.11 C ATOM 87 O ILE A 8 2.739 0.650 -1.025 1.00 51.24 O ATOM 88 CB ILE A 8 3.766 2.648 -3.265 1.00 15.10 C ATOM 89 CG1 ILE A 8 4.032 1.169 -3.550 1.00 72.42 C ATOM 90 CG2 ILE A 8 4.996 3.485 -3.582 1.00 71.10 C ATOM 91 CD1 ILE A 8 4.556 0.907 -4.946 1.00 43.14 C ATOM 0 H ILE A 8 5.016 1.952 -0.891 1.00 30.11 H new ATOM 0 HA ILE A 8 2.874 3.819 -1.689 1.00 25.12 H new ATOM 0 HB ILE A 8 2.950 2.981 -3.907 1.00 15.10 H new ATOM 0 HG12 ILE A 8 4.752 0.791 -2.824 1.00 72.42 H new ATOM 0 HG13 ILE A 8 3.109 0.608 -3.406 1.00 72.42 H new ATOM 0 HG21 ILE A 8 5.279 3.336 -4.624 1.00 71.10 H new ATOM 0 HG22 ILE A 8 4.772 4.538 -3.414 1.00 71.10 H new ATOM 0 HG23 ILE A 8 5.819 3.181 -2.936 1.00 71.10 H new ATOM 0 HD11 ILE A 8 4.722 -0.162 -5.078 1.00 43.14 H new ATOM 0 HD12 ILE A 8 3.828 1.254 -5.679 1.00 43.14 H new ATOM 0 HD13 ILE A 8 5.496 1.440 -5.088 1.00 43.14 H new ATOM 102 N CYS A 9 1.066 2.068 -1.528 1.00 54.00 N ATOM 103 CA CYS A 9 0.012 1.118 -1.196 1.00 21.21 C ATOM 104 C CYS A 9 -0.939 0.925 -2.374 1.00 25.13 C ATOM 105 O CYS A 9 -1.421 1.894 -2.960 1.00 71.11 O ATOM 106 CB CYS A 9 -0.766 1.595 0.031 1.00 15.43 C ATOM 107 SG CYS A 9 0.245 1.765 1.536 1.00 12.32 S ATOM 0 H CYS A 9 0.729 2.976 -1.848 1.00 54.00 H new ATOM 0 HA CYS A 9 0.480 0.160 -0.970 1.00 21.21 H new ATOM 0 HB2 CYS A 9 -1.225 2.557 -0.195 1.00 15.43 H new ATOM 0 HB3 CYS A 9 -1.577 0.894 0.229 1.00 15.43 H new ATOM 111 N HIS A 10 -1.203 -0.332 -2.715 1.00 71.30 N ATOM 112 CA HIS A 10 -2.096 -0.652 -3.822 1.00 75.40 C ATOM 113 C HIS A 10 -3.360 -1.342 -3.319 1.00 34.23 C ATOM 114 O HIS A 10 -3.969 -2.141 -4.032 1.00 11.24 O ATOM 115 CB HIS A 10 -1.385 -1.544 -4.839 1.00 74.44 C ATOM 116 CG HIS A 10 -0.881 -2.830 -4.259 1.00 12.33 C ATOM 117 ND1 HIS A 10 -1.537 -3.836 -3.634 1.00 54.01 N flip ATOM 118 CD2 HIS A 10 0.447 -3.199 -4.286 1.00 50.34 C flip ATOM 119 CE1 HIS A 10 -0.604 -4.784 -3.298 1.00 73.54 C flip ATOM 120 NE2 HIS A 10 0.586 -4.376 -3.702 1.00 62.31 N flip ATOM 0 H HIS A 10 -0.811 -1.145 -2.241 1.00 71.30 H new ATOM 0 HA HIS A 10 -2.381 0.282 -4.307 1.00 75.40 H new ATOM 0 HB2 HIS A 10 -2.071 -1.768 -5.656 1.00 74.44 H new ATOM 0 HB3 HIS A 10 -0.547 -0.995 -5.268 1.00 74.44 H new ATOM 0 HD1 HIS A 10 -2.539 -3.881 -3.448 1.00 54.01 H new ATOM 0 HD2 HIS A 10 1.248 -2.617 -4.717 1.00 50.34 H new ATOM 0 HE1 HIS A 10 -0.809 -5.713 -2.786 1.00 73.54 H new