NMR Restraints Grid
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NMR Restraints Grid |
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Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
431797 |
2jqv   |
15295 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2jqv
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 94
_Stereo_assign_list.Swap_count 0
_Stereo_assign_list.Swap_percentage 0.0
_Stereo_assign_list.Deassign_count 0
_Stereo_assign_list.Deassign_percentage 0.0
_Stereo_assign_list.Model_count 20
_Stereo_assign_list.Total_e_low_states 0.182
_Stereo_assign_list.Total_e_high_states 0.182
_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 7 GLN QB 59 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 9 HIS QB 35 no 100.0 0.0 0.000 0.001 0.001 6 0 no 0.075 0 0
1 10 ASN QB 34 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.040 0 0
1 11 VAL QG 33 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.023 0 0
1 12 PHE QB 38 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 17 ILE QG 94 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 18 LEU QD 32 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.034 0 0
1 22 VAL QG 31 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 25 VAL QG 17 no 100.0 0.0 0.000 0.008 0.008 8 0 no 0.276 0 0
1 26 ILE QG 58 no 0.0 0.0 0.000 0.004 0.004 4 0 no 0.104 0 0
1 27 LEU QB 57 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 28 ASP QB 93 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 29 ARG QB 92 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 35 PRO QB 91 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 35 PRO QG 90 no 100.0 0.0 0.000 0.002 0.002 2 0 no 0.109 0 0
1 37 VAL QG 16 no 0.0 0.0 0.000 0.005 0.005 8 0 no 0.127 0 0
1 38 LEU QB 9 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.000 0 0
1 38 LEU QD 2 no 100.0 0.0 0.000 0.005 0.005 18 4 no 0.106 0 0
1 39 HIS QB 56 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 41 TYR QB 6 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.000 0 0
1 42 HIS QB 89 no 0.0 0.0 0.000 0.001 0.001 2 0 no 0.124 0 0
1 43 ARG QB 63 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 45 LYS QB 55 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.003 0 0
1 46 LEU QB 62 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 46 LEU QD 20 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.036 0 0
1 47 LYS QE 19 no 100.0 0.0 0.000 0.009 0.009 8 4 no 0.253 0 0
1 47 LYS QG 37 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 52 PRO QB 88 no 100.0 0.0 0.000 0.010 0.010 2 0 no 0.205 0 0
1 53 CYS QB 54 no 100.0 0.0 0.000 0.004 0.004 4 0 no 0.136 0 0
1 54 ILE QG 53 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 55 VAL QG 52 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.058 0 0
1 60 GLY QA 87 no 100.0 0.0 0.000 0.006 0.006 2 0 no 0.171 0 0
1 61 LYS QB 5 no 100.0 0.0 0.000 0.002 0.002 10 0 no 0.122 0 0
1 62 VAL QG 8 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.000 0 0
1 63 ASN QB 86 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 64 GLY QA 85 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.052 0 0
1 65 LYS QB 30 no 100.0 0.0 0.000 0.013 0.013 6 0 no 0.263 0 0
1 65 LYS QD 84 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 66 VAL QG 15 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.044 0 0
1 69 GLY QA 83 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 71 SER QB 82 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.093 0 0
1 75 LEU QB 29 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 75 LEU QD 7 no 100.0 0.0 0.000 0.003 0.003 10 4 no 0.120 0 0
1 77 ASN QB 28 no 100.0 0.0 0.000 0.008 0.008 6 0 no 0.140 0 0
1 79 ASP QB 27 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.085 0 0
1 80 VAL QG 51 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 85 ASP QB 81 no 100.0 0.0 0.000 0.002 0.002 2 0 no 0.102 0 0
1 86 TYR QB 50 no 100.0 0.0 0.000 0.004 0.004 4 0 no 0.139 0 0
1 88 ARG QB 80 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 88 ARG QD 61 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.050 0 0
1 89 VAL QG 26 no 100.0 0.0 0.000 0.001 0.001 6 0 no 0.056 0 0
1 91 VAL QG 14 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.006 0 0
1 93 VAL QG 1 no 100.0 0.0 0.000 0.000 0.000 18 0 no 0.025 0 0
1 94 VAL QG 79 no 100.0 0.0 0.000 0.005 0.005 2 0 no 0.136 0 0
1 96 MET QB 78 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 100 GLU QB 77 no 100.0 0.0 0.000 0.004 0.004 2 0 no 0.088 0 0
1 100 GLU QG 49 no 100.0 0.0 0.000 0.016 0.016 4 0 no 0.161 0 0
1 101 LYS QG 13 no 100.0 0.0 0.000 0.001 0.001 8 0 no 0.051 0 0
1 103 LYS QB 48 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 103 LYS QG 4 no 100.0 0.0 0.000 0.012 0.012 10 0 no 0.229 0 0
1 104 VAL QG 18 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.046 0 0
1 105 GLU QG 12 no 100.0 0.0 0.000 0.003 0.003 8 0 no 0.140 0 0
1 108 VAL QG 11 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.029 0 0
1 109 TRP QB 76 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 110 VAL QG 3 no 100.0 0.0 0.000 0.018 0.018 12 0 no 0.290 0 0
1 111 ASN QB 75 no 100.0 0.0 0.000 0.002 0.002 2 0 no 0.125 0 0
1 112 LYS QB 74 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 112 LYS QG 25 no 100.0 0.0 0.000 0.006 0.006 6 0 no 0.163 0 0
1 113 ASP QB 73 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 117 MET QG 72 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 118 TYR QB 71 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.071 0 0
1 119 GLY QA 70 no 100.0 0.0 0.000 0.003 0.003 2 0 no 0.263 0 0
1 122 ASP QB 47 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 123 PHE QB 46 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 125 GLU QG 69 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.048 0 0
1 126 TRP QB 45 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 128 VAL QG 24 no 100.0 0.0 0.000 0.004 0.004 6 0 no 0.135 0 0
1 129 VAL QG 68 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 130 HIS QB 23 no 0.0 0.0 0.000 0.001 0.001 6 0 no 0.087 0 0
1 132 GLU QG 67 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.022 0 0
1 135 VAL QG 44 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.058 0 0
1 136 GLU QG 10 no 100.0 0.0 0.000 0.011 0.011 8 0 no 0.354 0 0
1 138 PHE QB 43 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.077 0 0
1 139 ARG QG 42 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 140 LYS QB 41 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.018 0 0
1 141 MET QB 66 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.015 0 0
1 142 LEU QB 40 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.020 0 0
1 143 GLU QG 39 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 144 TRP QB 22 no 100.0 0.0 0.000 0.001 0.001 6 0 no 0.054 0 0
1 152 SER QB 65 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.022 0 0
1 155 GLU QB 21 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 157 VAL QG 64 no 100.0 0.0 0.000 0.004 0.004 2 0 no 0.100 0 0
1 160 LEU QB 36 no 100.0 0.0 0.000 0.001 0.001 6 4 no 0.072 0 0
1 160 LEU QD 60 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
stop_
save_
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