USER MOD reduce.3.24.130724 H: found=0, std=0, add=71, rem=0, adj=2 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+ 180:sc= 0.811 (180deg=0.811) USER MOD Single : A 2 THR OG1 : rot -50:sc= 0.721 USER MOD Single : A 4 SER OG : rot 180:sc= 0.0206 USER MOD Single : A 10 HIS : no HD1:sc= -0.109 X(o=-0.11,f=-0.24) USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 1 1.436 -2.335 0.539 1.00 40.11 N ATOM 2 CA CYS A 1 2.611 -1.691 -0.036 1.00 41.13 C ATOM 3 C CYS A 1 3.519 -2.718 -0.709 1.00 65.10 C ATOM 4 O CYS A 1 3.598 -3.869 -0.278 1.00 60.14 O ATOM 5 CB CYS A 1 3.387 -0.938 1.045 1.00 44.10 C ATOM 6 SG CYS A 1 2.491 0.484 1.748 1.00 10.12 S ATOM 0 H1 CYS A 1 0.833 -1.618 0.991 1.00 40.11 H new ATOM 0 H2 CYS A 1 0.900 -2.814 -0.213 1.00 40.11 H new ATOM 0 H3 CYS A 1 1.735 -3.033 1.249 1.00 40.11 H new ATOM 0 HA CYS A 1 2.273 -0.981 -0.791 1.00 41.13 H new ATOM 0 HB2 CYS A 1 3.635 -1.631 1.849 1.00 44.10 H new ATOM 0 HB3 CYS A 1 4.329 -0.588 0.624 1.00 44.10 H new ATOM 10 N THR A 2 4.203 -2.293 -1.766 1.00 74.32 N ATOM 11 CA THR A 2 5.103 -3.173 -2.499 1.00 24.21 C ATOM 12 C THR A 2 6.174 -2.377 -3.236 1.00 4.02 C ATOM 13 O THR A 2 6.675 -2.804 -4.274 1.00 24.13 O ATOM 14 CB THR A 2 4.338 -4.043 -3.513 1.00 71.03 C ATOM 15 OG1 THR A 2 5.209 -5.041 -4.059 1.00 62.11 O ATOM 16 CG2 THR A 2 3.769 -3.190 -4.637 1.00 64.45 C ATOM 0 H THR A 2 4.150 -1.343 -2.134 1.00 74.32 H new ATOM 0 HA THR A 2 5.578 -3.820 -1.762 1.00 24.21 H new ATOM 0 HB THR A 2 3.512 -4.528 -2.992 1.00 71.03 H new ATOM 0 HG1 THR A 2 6.037 -4.618 -4.368 1.00 62.11 H new ATOM 0 HG21 THR A 2 3.233 -3.826 -5.341 1.00 64.45 H new ATOM 0 HG22 THR A 2 3.084 -2.451 -4.222 1.00 64.45 H new ATOM 0 HG23 THR A 2 4.582 -2.681 -5.155 1.00 64.45 H new ATOM 24 N ALA A 3 6.521 -1.215 -2.689 1.00 13.01 N ATOM 25 CA ALA A 3 7.534 -0.359 -3.294 1.00 21.22 C ATOM 26 C ALA A 3 8.346 0.368 -2.226 1.00 52.22 C ATOM 27 O ALA A 3 7.800 0.826 -1.222 1.00 53.13 O ATOM 28 CB ALA A 3 6.885 0.640 -4.239 1.00 64.00 C ATOM 0 H ALA A 3 6.115 -0.846 -1.829 1.00 13.01 H new ATOM 0 HA ALA A 3 8.215 -0.990 -3.864 1.00 21.22 H new ATOM 0 HB1 ALA A 3 7.653 1.273 -4.683 1.00 64.00 H new ATOM 0 HB2 ALA A 3 6.355 0.104 -5.027 1.00 64.00 H new ATOM 0 HB3 ALA A 3 6.180 1.260 -3.685 1.00 64.00 H new ATOM 34 N SER A 4 9.651 0.471 -2.451 1.00 62.12 N ATOM 35 CA SER A 4 10.539 1.139 -1.505 1.00 51.11 C ATOM 36 C SER A 4 10.067 2.563 -1.231 1.00 72.22 C ATOM 37 O SER A 4 9.302 3.137 -2.009 1.00 24.15 O ATOM 38 CB SER A 4 11.970 1.159 -2.045 1.00 1.21 C ATOM 39 OG SER A 4 12.301 -0.074 -2.659 1.00 10.52 O ATOM 0 H SER A 4 10.118 0.101 -3.279 1.00 62.12 H new ATOM 0 HA SER A 4 10.519 0.582 -0.569 1.00 51.11 H new ATOM 0 HB2 SER A 4 12.078 1.969 -2.767 1.00 1.21 H new ATOM 0 HB3 SER A 4 12.666 1.362 -1.231 1.00 1.21 H new ATOM 0 HG SER A 4 13.220 -0.035 -2.997 1.00 10.52 H new ATOM 44 N ILE A 5 10.527 3.130 -0.121 1.00 23.53 N ATOM 45 CA ILE A 5 10.154 4.487 0.256 1.00 13.43 C ATOM 46 C ILE A 5 10.358 5.456 -0.903 1.00 62.11 C ATOM 47 O ILE A 5 11.421 5.502 -1.525 1.00 22.20 O ATOM 48 CB ILE A 5 10.963 4.976 1.472 1.00 72.12 C ATOM 49 CG1 ILE A 5 10.491 6.368 1.899 1.00 54.24 C ATOM 50 CG2 ILE A 5 12.450 4.994 1.144 1.00 1.05 C ATOM 51 CD1 ILE A 5 9.468 6.342 3.013 1.00 45.13 C ATOM 0 H ILE A 5 11.159 2.670 0.534 1.00 23.53 H new ATOM 0 HA ILE A 5 9.097 4.462 0.521 1.00 13.43 H new ATOM 0 HB ILE A 5 10.800 4.287 2.301 1.00 72.12 H new ATOM 0 HG12 ILE A 5 11.353 6.952 2.221 1.00 54.24 H new ATOM 0 HG13 ILE A 5 10.064 6.879 1.036 1.00 54.24 H new ATOM 0 HG21 ILE A 5 13.010 5.342 2.012 1.00 1.05 H new ATOM 0 HG22 ILE A 5 12.777 3.988 0.881 1.00 1.05 H new ATOM 0 HG23 ILE A 5 12.629 5.665 0.304 1.00 1.05 H new ATOM 0 HD11 ILE A 5 9.178 7.362 3.265 1.00 45.13 H new ATOM 0 HD12 ILE A 5 8.589 5.785 2.687 1.00 45.13 H new ATOM 0 HD13 ILE A 5 9.898 5.860 3.891 1.00 45.13 H new ATOM 62 N PRO A 6 9.321 6.251 -1.201 1.00 72.23 N ATOM 63 CA PRO A 6 8.053 6.204 -0.468 1.00 33.22 C ATOM 64 C PRO A 6 7.273 4.922 -0.739 1.00 23.34 C ATOM 65 O PRO A 6 7.228 4.419 -1.861 1.00 72.32 O ATOM 66 CB PRO A 6 7.287 7.417 -1.005 1.00 70.41 C ATOM 67 CG PRO A 6 7.858 7.655 -2.360 1.00 34.01 C ATOM 68 CD PRO A 6 9.306 7.256 -2.276 1.00 13.51 C ATOM 0 HA PRO A 6 8.206 6.222 0.611 1.00 33.22 H new ATOM 0 HB2 PRO A 6 6.216 7.219 -1.056 1.00 70.41 H new ATOM 0 HB3 PRO A 6 7.420 8.286 -0.361 1.00 70.41 H new ATOM 0 HG2 PRO A 6 7.334 7.066 -3.113 1.00 34.01 H new ATOM 0 HG3 PRO A 6 7.758 8.702 -2.647 1.00 34.01 H new ATOM 0 HD2 PRO A 6 9.664 6.842 -3.218 1.00 13.51 H new ATOM 0 HD3 PRO A 6 9.944 8.107 -2.039 1.00 13.51 H new ATOM 73 N PRO A 7 6.643 4.378 0.314 1.00 33.11 N ATOM 74 CA PRO A 7 5.853 3.147 0.214 1.00 31.02 C ATOM 75 C PRO A 7 4.566 3.348 -0.578 1.00 35.43 C ATOM 76 O PRO A 7 3.719 4.161 -0.209 1.00 11.31 O ATOM 77 CB PRO A 7 5.536 2.810 1.673 1.00 24.22 C ATOM 78 CG PRO A 7 5.598 4.117 2.386 1.00 60.01 C ATOM 79 CD PRO A 7 6.653 4.924 1.682 1.00 74.22 C ATOM 0 HA PRO A 7 6.391 2.359 -0.313 1.00 31.02 H new ATOM 0 HB2 PRO A 7 4.551 2.353 1.769 1.00 24.22 H new ATOM 0 HB3 PRO A 7 6.257 2.102 2.081 1.00 24.22 H new ATOM 0 HG2 PRO A 7 4.634 4.624 2.355 1.00 60.01 H new ATOM 0 HG3 PRO A 7 5.851 3.976 3.437 1.00 60.01 H new ATOM 0 HD2 PRO A 7 6.418 5.988 1.692 1.00 74.22 H new ATOM 0 HD3 PRO A 7 7.629 4.809 2.154 1.00 74.22 H new ATOM 84 N ILE A 8 4.425 2.600 -1.668 1.00 45.03 N ATOM 85 CA ILE A 8 3.240 2.695 -2.511 1.00 24.51 C ATOM 86 C ILE A 8 2.270 1.553 -2.226 1.00 61.43 C ATOM 87 O ILE A 8 2.556 0.392 -2.524 1.00 21.22 O ATOM 88 CB ILE A 8 3.609 2.679 -4.006 1.00 43.34 C ATOM 89 CG1 ILE A 8 4.873 3.507 -4.250 1.00 2.53 C ATOM 90 CG2 ILE A 8 2.454 3.208 -4.843 1.00 11.13 C ATOM 91 CD1 ILE A 8 4.814 4.892 -3.644 1.00 4.01 C ATOM 0 H ILE A 8 5.117 1.922 -1.987 1.00 45.03 H new ATOM 0 HA ILE A 8 2.760 3.645 -2.274 1.00 24.51 H new ATOM 0 HB ILE A 8 3.807 1.650 -4.305 1.00 43.34 H new ATOM 0 HG12 ILE A 8 5.731 2.975 -3.839 1.00 2.53 H new ATOM 0 HG13 ILE A 8 5.038 3.596 -5.324 1.00 2.53 H new ATOM 0 HG21 ILE A 8 2.731 3.190 -5.897 1.00 11.13 H new ATOM 0 HG22 ILE A 8 1.575 2.582 -4.688 1.00 11.13 H new ATOM 0 HG23 ILE A 8 2.227 4.232 -4.545 1.00 11.13 H new ATOM 0 HD11 ILE A 8 5.743 5.422 -3.856 1.00 4.01 H new ATOM 0 HD12 ILE A 8 3.976 5.442 -4.073 1.00 4.01 H new ATOM 0 HD13 ILE A 8 4.680 4.812 -2.565 1.00 4.01 H new ATOM 102 N CYS A 9 1.122 1.889 -1.649 1.00 10.52 N ATOM 103 CA CYS A 9 0.108 0.892 -1.325 1.00 74.03 C ATOM 104 C CYS A 9 -0.991 0.871 -2.383 1.00 15.22 C ATOM 105 O CYS A 9 -1.538 1.912 -2.748 1.00 64.35 O ATOM 106 CB CYS A 9 -0.498 1.180 0.051 1.00 41.42 C ATOM 107 SG CYS A 9 0.545 0.655 1.448 1.00 30.35 S ATOM 0 H CYS A 9 0.870 2.844 -1.396 1.00 10.52 H new ATOM 0 HA CYS A 9 0.588 -0.086 -1.306 1.00 74.03 H new ATOM 0 HB2 CYS A 9 -0.688 2.250 0.136 1.00 41.42 H new ATOM 0 HB3 CYS A 9 -1.463 0.678 0.123 1.00 41.42 H new ATOM 111 N HIS A 10 -1.311 -0.324 -2.871 1.00 74.52 N ATOM 112 CA HIS A 10 -2.344 -0.482 -3.888 1.00 40.22 C ATOM 113 C HIS A 10 -3.601 -1.110 -3.291 1.00 61.12 C ATOM 114 O HIS A 10 -4.352 -1.797 -3.984 1.00 4.34 O ATOM 115 CB HIS A 10 -1.829 -1.342 -5.041 1.00 75.13 C ATOM 116 CG HIS A 10 -1.452 -2.732 -4.631 1.00 14.41 C ATOM 117 ND1 HIS A 10 -2.306 -3.809 -4.748 1.00 22.23 N ATOM 118 CD2 HIS A 10 -0.306 -3.219 -4.102 1.00 35.02 C ATOM 119 CE1 HIS A 10 -1.701 -4.897 -4.308 1.00 3.32 C ATOM 120 NE2 HIS A 10 -0.485 -4.567 -3.910 1.00 53.55 N ATOM 0 H HIS A 10 -0.870 -1.196 -2.579 1.00 74.52 H new ATOM 0 HA HIS A 10 -2.598 0.507 -4.269 1.00 40.22 H new ATOM 0 HB2 HIS A 10 -2.596 -1.396 -5.814 1.00 75.13 H new ATOM 0 HB3 HIS A 10 -0.961 -0.856 -5.486 1.00 75.13 H new ATOM 0 HD2 HIS A 10 0.585 -2.653 -3.873 1.00 35.02 H new ATOM 0 HE1 HIS A 10 -2.128 -5.889 -4.278 1.00 3.32 H new ATOM 0 HE2 HIS A 10 0.207 -5.208 -3.523 1.00 53.55 H new