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 |
|
|
526063 |
2lea   |
17705 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2lea
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 58
_Stereo_assign_list.Swap_count 1
_Stereo_assign_list.Swap_percentage 1.7
_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 0.005
_Stereo_assign_list.Total_e_high_states 34.081
_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 37 TYR QB 54 no 100.0 100.0 0.048 0.048 0.000 8 0 no 0.000 0 0
1 40 PRO QD 52 no 30.0 100.0 0.002 0.002 0.000 9 0 no 0.000 0 0
1 42 PRO QB 58 no 55.0 76.7 0.014 0.019 0.004 4 0 no 0.107 0 0
1 51 LYS QB 32 no 100.0 100.0 1.863 1.863 0.000 16 1 no 0.000 0 0
1 51 LYS QD 22 no 100.0 100.0 0.441 0.441 0.000 18 0 no 0.000 0 0
1 51 LYS QG 36 no 100.0 100.0 0.681 0.681 0.000 15 0 no 0.000 0 0
1 54 ASN QB 3 no 100.0 100.0 1.231 1.231 0.000 37 9 no 0.000 0 0
1 54 ASN QD 6 yes 100.0 100.0 0.564 0.564 0.000 26 12 no 0.000 0 0
1 55 LEU QB 20 no 100.0 100.0 0.213 0.213 0.000 19 4 no 0.000 0 0
1 55 LEU QD 2 no 100.0 100.0 0.109 0.109 0.000 37 9 no 0.000 0 0
1 57 TYR QB 57 no 100.0 100.0 0.119 0.119 0.000 5 0 no 0.000 0 0
1 58 ARG QB 40 no 100.0 100.0 0.868 0.868 0.000 14 0 no 0.000 0 0
1 61 PRO QD 31 no 100.0 100.0 1.329 1.329 0.000 16 0 no 0.000 0 0
1 61 PRO QG 35 no 100.0 100.0 0.560 0.560 0.000 15 0 no 0.000 0 0
1 64 LEU QB 15 no 100.0 100.0 0.680 0.680 0.000 20 1 no 0.000 0 0
1 65 ARG QD 11 no 100.0 100.0 0.181 0.181 0.000 22 2 no 0.000 0 0
1 65 ARG QG 46 no 5.0 100.0 0.000 0.000 0.000 10 0 no 0.000 0 0
1 67 VAL QG 1 no 100.0 100.0 0.245 0.245 0.000 40 3 no 0.000 0 0
1 68 PHE QB 4 no 100.0 100.0 0.189 0.189 0.000 29 3 no 0.000 0 0
1 69 GLU QB 23 no 100.0 100.0 0.093 0.093 0.000 18 2 no 0.000 0 0
1 69 GLU QG 10 no 100.0 100.0 0.778 0.778 0.000 23 2 no 0.000 0 0
1 70 LYS QB 16 no 100.0 100.0 0.842 0.842 0.000 20 2 no 0.000 0 0
1 70 LYS QD 28 no 100.0 0.0 0.000 0.000 0.000 17 5 no 0.000 0 0
1 70 LYS QG 5 no 100.0 100.0 1.493 1.493 0.000 27 7 no 0.000 0 0
1 71 TYR QB 12 no 100.0 100.0 0.460 0.460 0.000 22 6 no 0.000 0 0
1 72 GLY QA 44 no 100.0 100.0 0.917 0.917 0.000 11 4 no 0.000 0 0
1 73 ARG QB 17 no 100.0 100.0 4.831 4.831 0.000 20 3 no 0.000 0 0
1 75 GLY QA 47 no 100.0 100.0 0.284 0.284 0.000 10 1 no 0.000 0 0
1 76 ASP QB 18 no 100.0 100.0 0.594 0.594 0.000 19 0 no 0.000 0 0
1 78 TYR QB 55 no 100.0 100.0 0.246 0.246 0.000 7 0 no 0.000 0 0
1 80 PRO QD 7 no 10.0 100.0 0.000 0.000 0.000 25 1 no 0.000 0 0
1 84 TYR QB 45 no 100.0 100.0 0.202 0.202 0.000 10 0 no 0.000 0 0
1 86 LYS QB 56 no 100.0 100.0 0.148 0.148 0.000 5 0 no 0.000 0 0
1 87 GLU QB 51 no 95.0 100.0 0.009 0.009 0.000 9 0 no 0.000 0 0
1 89 ARG QB 30 no 95.0 100.0 0.556 0.556 0.000 16 0 no 0.000 0 0
1 91 PHE QB 26 no 100.0 100.0 0.008 0.008 0.000 17 3 no 0.000 0 0
1 96 PHE QB 25 no 100.0 100.0 0.654 0.654 0.000 17 0 no 0.000 0 0
1 97 HIS QB 50 no 100.0 100.0 0.200 0.200 0.000 9 0 no 0.000 0 0
1 99 LYS QB 39 no 100.0 100.0 0.862 0.862 0.000 14 0 no 0.000 0 0
1 101 ASP QB 37 no 100.0 100.0 0.165 0.165 0.000 15 3 no 0.000 0 0
1 103 GLU QB 41 no 100.0 100.0 1.376 1.376 0.000 13 3 no 0.000 0 0
1 103 GLU QG 43 no 95.0 100.0 0.462 0.462 0.000 12 1 no 0.000 0 0
1 104 ASP QB 27 no 100.0 100.0 0.426 0.426 0.000 17 4 no 0.000 0 0
1 106 MET QB 24 no 30.0 100.0 0.000 0.000 0.000 17 0 no 0.000 0 0
1 106 MET QG 21 no 100.0 100.0 0.437 0.437 0.000 18 0 no 0.000 0 0
1 109 MET QB 38 no 100.0 100.0 0.056 0.056 0.000 14 0 no 0.000 0 0
1 111 GLY QA 29 no 100.0 100.0 3.511 3.511 0.000 17 7 no 0.000 0 0
1 116 GLY QA 42 no 100.0 100.0 2.060 2.060 0.000 12 1 no 0.000 0 0
1 117 ARG QG 33 no 100.0 99.9 0.477 0.478 0.001 16 2 no 0.091 0 0
1 118 GLU QB 34 no 100.0 100.0 0.741 0.741 0.000 16 6 no 0.000 0 0
1 118 GLU QG 13 no 100.0 100.0 0.125 0.125 0.000 22 7 no 0.000 0 0
1 119 LEU QB 8 no 100.0 100.0 0.052 0.052 0.000 25 3 no 0.000 0 0
1 120 ARG QB 9 no 100.0 100.0 0.935 0.935 0.000 24 4 no 0.000 0 0
1 122 GLN QB 48 no 80.0 100.0 0.008 0.008 0.000 10 4 no 0.000 0 0
1 122 GLN QG 19 no 100.0 100.0 0.147 0.147 0.000 19 2 no 0.000 0 0
1 123 MET QG 14 no 85.0 100.0 0.583 0.583 0.000 20 1 no 0.000 0 0
1 126 TYR QB 49 no 100.0 0.0 0.000 0.000 0.000 9 0 no 0.000 0 0
1 129 PRO QD 53 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
stop_
save_
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