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 |
|
|
384057 |
1k5w   |
5194 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_1k5w
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 34
_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 0.061
_Stereo_assign_list.Total_e_high_states 145.467
_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 4 LEU QD 19 no 100.0 100.0 4.312 4.312 0.000 23 1 no 0.000 0 0
1 11 LEU QD 5 no 100.0 100.0 11.065 11.065 0.000 31 5 no 0.000 0 0
1 13 TYR QD 34 no 100.0 100.0 1.870 1.870 0.000 1 0 no 0.000 0 0
1 14 VAL QG 24 no 100.0 100.0 6.958 6.958 0.000 16 0 no 0.000 0 0
1 20 LEU QD 17 no 100.0 100.0 8.471 8.471 0.000 24 2 no 0.000 0 0
1 22 VAL QG 2 no 100.0 100.0 7.542 7.543 0.000 35 5 no 0.051 0 0
1 23 VAL QG 7 no 100.0 100.0 11.259 11.259 0.000 29 0 no 0.000 0 0
1 25 LEU QD 22 no 100.0 100.0 6.142 6.142 0.000 19 0 no 0.000 0 0
1 28 LYS QB 33 no 100.0 100.0 0.430 0.430 0.000 1 0 no 0.000 0 0
1 30 LEU QD 12 no 100.0 100.0 6.596 6.596 0.001 26 1 no 0.086 0 0
1 35 VAL QG 27 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 38 LEU QD 26 no 100.0 100.0 2.566 2.566 0.000 11 0 no 0.000 0 0
1 43 VAL QG 15 no 100.0 100.0 2.564 2.564 0.000 25 3 no 0.067 0 0
1 47 LEU QD 8 no 100.0 100.0 8.916 8.916 0.000 29 6 no 0.007 0 0
1 54 LEU QD 23 no 100.0 99.9 2.696 2.700 0.003 17 1 no 0.118 0 0
1 64 ASN QB 32 no 100.0 100.0 0.262 0.262 0.000 1 0 no 0.000 0 0
1 66 LEU QD 4 no 100.0 100.0 4.004 4.004 0.000 31 0 no 0.016 0 0
1 78 VAL QG 28 no 100.0 99.6 0.129 0.129 0.001 6 1 no 0.070 0 0
1 80 PHE QD 31 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 86 VAL QG 18 no 100.0 100.0 4.998 4.998 0.000 24 4 no 0.011 0 0
1 88 VAL QG 16 no 100.0 100.0 2.827 2.827 0.000 25 9 no 0.051 0 0
1 89 VAL QG 9 no 100.0 99.9 3.258 3.260 0.003 28 4 no 0.080 0 0
1 90 VAL QG 11 no 100.0 100.0 0.386 0.386 0.000 27 7 no 0.000 0 0
1 92 VAL QG 21 no 100.0 100.0 6.330 6.330 0.000 21 5 no 0.017 0 0
1 93 LEU QD 14 no 100.0 99.9 2.590 2.593 0.003 25 0 no 0.118 0 0
1 107 VAL QG 10 no 100.0 98.2 1.479 1.506 0.028 27 4 no 0.262 0 0
1 109 VAL QG 13 no 100.0 100.0 12.892 12.892 0.000 26 6 no 0.000 0 0
1 118 LEU QD 25 no 100.0 100.0 6.845 6.845 0.000 12 0 no 0.000 0 0
1 125 LEU QD 20 no 100.0 99.7 6.007 6.024 0.017 22 0 no 0.150 0 0
1 134 GLN QB 30 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 138 LEU QD 1 no 100.0 99.9 5.896 5.900 0.005 45 6 no 0.094 0 0
1 144 VAL QG 3 no 100.0 100.0 1.794 1.794 0.000 34 2 no 0.050 0 0
1 148 LEU QD 6 no 100.0 100.0 3.746 3.746 0.000 30 6 no 0.043 0 0
1 150 VAL QG 29 no 100.0 100.0 0.578 0.578 0.000 5 0 no 0.000 0 0
stop_
save_
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