Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
405345 | 1x5i RC | 11112 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_1x5i
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 128
_Stereo_assign_list.Swap_count 1
_Stereo_assign_list.Swap_percentage 0.8
_Stereo_assign_list.Deassign_count 1
_Stereo_assign_list.Deassign_percentage 0.8
_Stereo_assign_list.Model_count 20
_Stereo_assign_list.Total_e_low_states 3.132
_Stereo_assign_list.Total_e_high_states 450.067
_Stereo_assign_list.Crit_abs_e_diff 0.100
_Stereo_assign_list.Crit_rel_e_diff 0.000
_Stereo_assign_list.Crit_mdls_favor_pct 75.0
_Stereo_assign_list.Crit_sing_mdl_viol 1.000
_Stereo_assign_list.Crit_multi_mdl_viol 0.500
_Stereo_assign_list.Crit_multi_mdl_pct 50.0
_Stereo_assign_list.Details
;
Description of the tags in this list:
* 1 * NMR-STAR 3 administrative tag
* 2 * NMR-STAR 3 administrative tag
* 3 * NMR-STAR 3 administrative tag
* 4 * Number of triplets (atom-group pair and pseudo)
* 5 * Number of triplets that were swapped
* 6 * Percentage of triplets that were swapped
* 7 * Number of deassigned triplets
* 8 * Percentage of deassigned triplets
* 9 * Number of models in ensemble
* 10 * Energy of the states with the lower energies summed for all triplets (Ang.**2)
* 11 * Energy of the states with the higher energies summed for all triplets (Ang.**2)
* 12 * Item 9-8
* 13 * Criterium for swapping assignment on the absolute energy difference (Ang.**2)
* 14 * Criterium for swapping assignment on the relative energy difference (Ang.**2)
* 15 * Criterium for swapping assignment on the percentage of models favoring a swap
* 16 * Criterium for deassignment on a single model violation (Ang.)
* 17 * Criterium for deassignment on a multiple model violation (Ang.)
* 18 * Criterium for deassignment on a percentage of models
* 19 * this tag
Description of the tags in the table below:
* 1 * Chain identifier (can be absent if none defined)
* 2 * Residue number
* 3 * Residue name
* 4 * Name of pseudoatom representing the triplet
* 5 * Ordinal number of assignment (1 is assigned first)
* 6 * 'yes' if assignment state is swapped with respect to restraint file
* 7 * Percentage of models in which the assignment with the lowest
overall energy is favoured
* 8 * Percentage of difference between lowest and highest overall energy
with respect to the highest overall energy
* 9 * Difference between lowest and highest overall energy
* 10 * Energy of the highest overall energy state (Ang.**2)
* 11 * Energy of the lowest overall energy state (Ang.**2)
* 12 * Number of restraints involved with the triplet. The highest ranking
triplet on this number, is assigned first
* 13 * Number of restraints involved with the triplet that are ambiguous
besides the ambiguity from this triplet
* 14 * 'yes' if restraints included in this triplet are deassigned
* 15 * Maximum unaveraged violation before deassignment (Ang.)
* 16 * Number of violated restraints above threshold for a single model
before deassignment (given by Single_mdl_crit_count)
* 17 * Number of violated restraints above threshold for a multiple models
before deassignment (given by Multi_mdl_crit_count)
* 18 * NMR-STAR 3.0 administrative tag
* 19 * NMR-STAR 3.0 administrative tag
;
loop_
_Stereo_assign.Entity_assembly_ID
_Stereo_assign.Comp_index_ID
_Stereo_assign.Comp_ID
_Stereo_assign.Pseudo_Atom_ID
_Stereo_assign.Num
_Stereo_assign.Swapped
_Stereo_assign.Models_favoring_pct
_Stereo_assign.Energy_difference_pct
_Stereo_assign.Energy_difference
_Stereo_assign.Energy_high_state
_Stereo_assign.Energy_low_state
_Stereo_assign.Constraint_count
_Stereo_assign.Constraint_ambi_count
_Stereo_assign.Deassigned
_Stereo_assign.Violation_max
_Stereo_assign.Single_mdl_crit_count
_Stereo_assign.Multi_mdl_crit_count
1 13 LEU QD 112 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 19 GLU QB 127 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 22 LEU QB 117 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
1 22 LEU QD 111 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 23 ASP QB 88 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.003 0 0
1 24 GLU QB 80 no 100.0 100.0 1.465 1.465 0.000 7 3 no 0.020 0 0
1 24 GLU QG 20 no 100.0 100.0 0.469 0.469 0.000 18 8 no 0.003 0 0
1 26 ARG QB 79 no 100.0 100.0 1.533 1.533 0.000 7 1 no 0.019 0 0
1 26 ARG QG 110 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 27 VAL QG 14 no 100.0 100.0 21.063 21.063 0.000 23 10 no 0.011 0 0
1 28 PRO QB 109 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.013 0 0
1 28 PRO QD 17 no 100.0 100.0 1.812 1.812 0.000 20 7 no 0.000 0 0
1 28 PRO QG 30 no 100.0 100.0 1.126 1.126 0.000 15 7 no 0.000 0 0
1 29 GLU QG 87 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.014 0 0
1 30 VAL QG 21 no 100.0 100.0 18.613 18.613 0.000 17 5 no 0.027 0 0
1 31 PRO QB 40 no 100.0 100.0 1.069 1.069 0.000 13 6 no 0.032 0 0
1 31 PRO QD 81 no 100.0 100.0 0.851 0.851 0.000 7 4 no 0.025 0 0
1 31 PRO QG 55 no 100.0 100.0 1.320 1.320 0.000 11 6 no 0.023 0 0
1 32 SER QB 58 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.004 0 0
1 33 SER QB 108 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.009 0 0
1 34 LEU QB 36 no 100.0 100.0 1.059 1.059 0.000 14 9 no 0.048 0 0
1 34 LEU QD 2 no 100.0 100.0 41.611 41.612 0.000 45 21 no 0.029 0 0
1 35 HIS QB 95 no 100.0 100.0 2.633 2.633 0.000 5 0 no 0.003 0 0
1 36 VAL QG 4 no 100.0 100.0 14.668 14.668 0.000 34 14 no 0.014 0 0
1 37 ARG QB 116 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.002 0 0
1 37 ARG QD 94 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 38 PRO QB 26 no 100.0 100.0 1.170 1.170 0.000 16 2 no 0.013 0 0
1 38 PRO QD 62 no 100.0 100.0 1.464 1.464 0.000 10 2 no 0.010 0 0
1 38 PRO QG 71 no 100.0 100.0 0.920 0.920 0.000 8 1 no 0.000 0 0
1 39 LEU QB 53 no 100.0 100.0 1.537 1.537 0.000 11 4 no 0.000 0 0
1 39 LEU QD 12 no 100.0 100.0 7.001 7.001 0.000 24 7 no 0.068 0 0
1 40 VAL QG 13 no 100.0 100.0 31.873 31.873 0.000 23 7 no 0.038 0 0
1 42 SER QB 47 no 100.0 0.0 0.000 0.000 0.000 12 4 no 0.046 0 0
1 43 ILE QG 39 no 100.0 100.0 3.172 3.172 0.000 13 4 no 0.013 0 0
1 44 VAL QG 11 no 100.0 100.0 19.137 19.137 0.000 24 6 no 0.002 0 0
1 45 VAL QG 3 no 100.0 100.0 31.793 31.793 0.000 37 10 no 0.014 0 0
1 47 TRP QB 41 no 100.0 100.0 2.032 2.032 0.000 13 7 no 0.005 0 0
1 49 PRO QB 118 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 49 PRO QD 86 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 50 PRO QB 107 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 50 PRO QD 48 no 100.0 100.0 0.220 0.220 0.000 12 6 no 0.000 0 0
1 51 GLU QG 106 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.099 0 0
1 52 ASN QB 63 no 100.0 100.0 1.505 1.506 0.000 10 3 no 0.038 0 0
1 52 ASN QD 65 no 100.0 100.0 1.172 1.172 0.000 10 4 no 0.014 0 0
1 53 GLN QB 105 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.002 0 0
1 53 GLN QE 128 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 53 GLN QG 104 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.113 0 0
1 54 ASN QD 85 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.075 0 0
1 55 ILE QG 28 no 100.0 100.0 3.978 3.978 0.000 15 3 no 0.031 0 0
1 56 VAL QG 18 no 100.0 100.0 26.582 26.582 0.000 20 10 no 0.003 0 0
1 57 VAL QG 9 no 100.0 99.8 28.849 28.900 0.050 29 11 no 0.822 0 2
1 58 ARG QB 103 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 58 ARG QD 126 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 58 ARG QG 67 no 100.0 0.0 0.000 0.000 0.000 10 6 no 0.000 0 0
1 59 GLY QA 61 no 100.0 0.0 0.000 2.030 2.030 10 2 no 0.912 0 2
1 60 TYR QB 35 no 100.0 100.0 4.627 4.627 0.000 14 5 no 0.009 0 0
1 60 TYR QD 66 yes 90.0 91.7 7.498 8.175 0.677 10 6 yes 2.211 3 9
1 62 ILE QG 52 no 100.0 100.0 0.654 0.654 0.000 11 4 no 0.000 0 0
1 63 GLY QA 102 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.002 0 0
1 64 TYR QB 25 no 100.0 100.0 0.754 0.754 0.000 16 2 no 0.000 0 0
1 65 GLY QA 84 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 66 ILE QG 70 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.003 0 0
1 67 GLY QA 125 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 68 SER QB 101 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 69 PRO QB 115 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.002 0 0
1 69 PRO QG 78 no 100.0 100.0 0.953 0.953 0.000 7 1 no 0.017 0 0
1 70 HIS QB 100 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.009 0 0
1 72 GLN QB 43 no 100.0 100.0 1.650 1.650 0.000 12 0 no 0.002 0 0
1 72 GLN QE 124 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.006 0 0
1 72 GLN QG 83 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.018 0 0
1 74 ILE QG 50 no 100.0 100.0 0.940 0.940 0.000 11 0 no 0.000 0 0
1 75 LYS QD 82 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 75 LYS QE 64 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.066 0 0
1 75 LYS QG 46 no 100.0 0.0 0.000 0.000 0.000 12 4 no 0.066 0 0
1 76 VAL QG 7 no 100.0 100.0 21.789 21.789 0.000 32 8 no 0.029 0 0
1 77 ASP QB 99 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 78 TYR QB 114 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
1 79 LYS QB 123 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 79 LYS QD 98 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.002 0 0
1 79 LYS QG 57 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.001 0 0
1 80 GLN QB 38 no 100.0 100.0 1.995 1.995 0.000 13 2 no 0.005 0 0
1 80 GLN QG 45 no 100.0 0.0 0.000 0.000 0.000 12 2 no 0.046 0 0
1 81 ARG QB 97 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 81 ARG QG 122 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 82 TYR QB 44 no 100.0 100.0 1.766 1.766 0.000 12 2 no 0.008 0 0
1 83 TYR QB 19 no 100.0 100.0 1.532 1.532 0.000 18 5 no 0.000 0 0
1 85 ILE QG 24 no 100.0 100.0 1.355 1.355 0.000 16 2 no 0.006 0 0
1 86 GLU QB 75 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.007 0 0
1 86 GLU QG 33 no 100.0 100.0 0.439 0.439 0.000 14 2 no 0.017 0 0
1 87 ASN QD 74 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.001 0 0
1 88 LEU QB 29 no 100.0 100.0 1.812 1.812 0.000 15 4 no 0.003 0 0
1 88 LEU QD 6 no 100.0 100.0 20.472 20.472 0.000 33 7 no 0.006 0 0
1 89 ASP QB 121 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 90 PRO QB 23 no 100.0 100.0 0.371 0.371 0.000 17 6 no 0.049 0 0
1 90 PRO QD 96 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 90 PRO QG 31 no 100.0 100.0 3.056 3.057 0.001 15 8 no 0.077 0 0
1 91 SER QB 91 no 100.0 0.0 0.000 0.001 0.001 6 2 no 0.077 0 0
1 92 SER QB 56 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.012 0 0
1 93 HIS QB 73 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.013 0 0
1 94 TYR QB 69 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.015 0 0
1 95 VAL QG 8 no 100.0 100.0 21.918 21.918 0.000 29 4 no 0.026 0 0
1 96 ILE QG 60 no 100.0 0.0 0.000 0.000 0.000 10 2 no 0.005 0 0
1 98 LEU QB 77 no 100.0 0.0 0.000 0.000 0.000 8 6 no 0.000 0 0
1 98 LEU QD 1 no 100.0 98.8 29.527 29.889 0.362 61 36 no 0.095 0 0
1 99 LYS QB 37 no 100.0 100.0 1.175 1.175 0.000 13 2 no 0.013 0 0
1 99 LYS QG 54 no 100.0 100.0 3.082 3.082 0.000 11 5 no 0.024 0 0
1 101 PHE QB 93 no 100.0 0.0 0.000 0.001 0.001 6 4 no 0.095 0 0
1 102 ASN QB 16 no 100.0 100.0 1.974 1.974 0.000 21 10 no 0.005 0 0
1 102 ASN QD 10 no 100.0 100.0 4.945 4.945 0.000 26 11 no 0.011 0 0
1 103 ASN QB 120 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 104 VAL QG 15 no 100.0 100.0 9.993 9.993 0.000 21 5 no 0.010 0 0
1 105 GLY QA 113 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.009 0 0
1 106 GLU QG 92 no 0.0 0.0 0.000 0.001 0.001 6 4 no 0.095 0 0
1 107 GLY QA 90 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.017 0 0
1 108 ILE QG 51 no 100.0 99.9 0.764 0.765 0.001 11 3 no 0.065 0 0
1 109 PRO QB 68 no 100.0 100.0 3.389 3.389 0.000 9 1 no 0.014 0 0
1 109 PRO QD 27 no 100.0 100.0 5.049 5.051 0.002 16 5 no 0.107 0 0
1 109 PRO QG 32 no 100.0 100.0 2.026 2.026 0.000 14 1 no 0.005 0 0
1 110 LEU QB 76 no 100.0 0.0 0.000 0.000 0.000 8 6 no 0.000 0 0
1 110 LEU QD 5 no 100.0 100.0 15.429 15.429 0.000 34 18 no 0.032 0 0
1 111 TYR QB 89 no 100.0 100.0 1.408 1.408 0.000 6 1 no 0.015 0 0
1 112 GLU QB 22 no 100.0 100.0 0.298 0.298 0.000 17 6 no 0.026 0 0
1 112 GLU QG 42 no 100.0 100.0 1.297 1.297 0.000 13 8 no 0.029 0 0
1 115 VAL QG 34 no 100.0 0.0 0.000 0.000 0.000 14 4 no 0.072 0 0
1 117 ARG QB 72 no 100.0 0.0 0.000 0.000 0.000 8 2 no 0.018 0 0
1 118 PRO QB 119 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.031 0 0
1 118 PRO QD 59 no 100.0 100.0 1.302 1.302 0.000 10 2 no 0.018 0 0
1 119 HIS QB 49 no 100.0 0.0 0.000 0.000 0.000 12 10 no 0.000 0 0
stop_
save_