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 |
|
|
632740 |
6er0   |
34185 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_6er0
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 35
_Stereo_assign_list.Swap_count 9
_Stereo_assign_list.Swap_percentage 25.7
_Stereo_assign_list.Deassign_count 11
_Stereo_assign_list.Deassign_percentage 31.4
_Stereo_assign_list.Model_count 15
_Stereo_assign_list.Total_e_low_states 20.232
_Stereo_assign_list.Total_e_high_states 65.352
_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 19 TRP QB 13 yes 100.0 59.1 1.494 2.527 1.034 5 2 no 0.003 0 0
1 20 VAL QG 7 no 100.0 0.0 0.000 0.000 0.000 6 3 no 0.000 0 0
1 23 ASP QB 31 no 0.0 0.0 0.000 0.659 0.659 2 2 no 0.000 0 0
1 25 GLN QE 29 no 6.7 97.2 0.000 0.000 0.000 2 0 no 0.007 0 0
1 26 VAL QG 16 no 60.0 57.9 0.821 1.419 0.598 4 1 yes 1.312 6 6
1 28 VAL QG 3 no 86.7 91.5 6.800 7.434 0.635 9 0 yes 1.513 6 6
1 37 VAL QG 28 no 100.0 100.0 0.241 0.241 0.000 2 0 no 0.000 0 0
1 38 VAL QG 15 yes 100.0 100.0 1.119 1.119 0.000 4 0 no 0.000 0 0
1 42 GLY QA 8 yes 100.0 25.5 2.120 8.300 6.180 6 4 no 0.000 0 0
1 43 VAL QG 21 no 6.7 100.0 0.011 0.011 0.000 3 2 no 0.000 0 0
1 47 VAL QG 6 no 53.3 88.4 0.979 1.107 0.128 6 3 yes 1.025 1 2
1 54 VAL QG 2 no 66.7 72.3 10.706 14.811 4.105 13 4 yes 2.495 52 67
1 55 TYR QB 35 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 56 LEU QD 1 yes 80.0 65.5 0.279 0.426 0.147 17 2 no 0.039 0 0
1 63 VAL QG 12 no 73.3 52.2 0.123 0.235 0.112 5 1 no 0.792 0 5
1 66 SER QB 27 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 69 HIS QB 34 no 6.7 100.0 0.006 0.006 0.000 1 0 no 0.000 0 0
1 70 LEU QB 26 no 26.7 52.4 0.102 0.195 0.093 2 0 no 0.762 0 2
1 79 ASN QD 14 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.007 0 0
1 81 VAL QG 11 no 86.7 93.5 4.246 4.542 0.296 5 0 yes 1.482 2 2
1 83 VAL QG 4 no 80.0 85.9 5.291 6.162 0.871 8 0 yes 1.487 6 9
1 85 LEU QD 20 yes 93.3 100.0 2.224 2.224 0.000 3 2 no 0.003 0 0
1 88 ASP QB 25 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 94 VAL QG 24 no 60.0 28.4 0.487 1.715 1.228 2 0 yes 1.778 12 17
1 95 LEU QB 23 yes 100.0 100.0 0.128 0.128 0.000 2 0 no 0.000 0 0
1 95 LEU QD 5 no 73.3 63.9 3.060 4.786 1.726 7 0 yes 2.347 7 10
1 103 GLY QA 18 yes 93.3 100.0 0.381 0.381 0.000 3 0 no 0.046 0 0
1 105 VAL QG 10 yes 80.0 70.0 2.397 3.423 1.026 5 0 yes 2.171 3 6
1 109 LEU QD 22 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 113 LEU QD 33 no 46.7 10.4 0.106 1.023 0.917 1 0 yes 1.898 6 7
1 116 LEU QD 32 yes 93.3 100.0 1.272 1.273 0.000 1 0 no 0.080 0 0
1 120 PHE QB 17 no 100.0 100.0 0.546 0.546 0.000 3 0 no 0.000 0 0
1 122 GLY QA 9 no 100.0 0.0 0.000 0.000 0.000 5 0 no 0.009 0 0
1 124 LEU QD 19 no 60.0 27.5 0.182 0.659 0.478 3 2 yes 2.067 3 7
1 125 LEU QB 30 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
stop_
save_
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