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 |
|
|
581227 |
2msv   |
25135 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2msv
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 28
_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 0.083
_Stereo_assign_list.Total_e_high_states 72.412
_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 22 no 100.0 100.0 2.374 2.374 0.000 5 0 no 0.000 0 0
1 15 ASN QD 28 no 65.0 100.0 0.005 0.005 0.000 1 0 no 0.000 0 0
1 16 LEU QD 21 no 50.0 100.0 0.001 0.001 0.000 5 0 no 0.000 0 0
1 22 LEU QD 14 no 100.0 100.0 7.156 7.156 0.000 17 1 no 0.000 0 0
1 25 VAL QG 13 no 100.0 99.9 2.712 2.715 0.003 18 0 no 0.086 0 0
1 43 LEU QD 1 no 100.0 99.9 4.961 4.966 0.005 51 8 no 0.121 0 0
1 47 VAL QG 17 no 100.0 97.8 0.411 0.421 0.009 14 4 no 0.140 0 0
1 48 LEU QD 2 no 100.0 100.0 3.073 3.073 0.000 48 0 no 0.054 0 0
1 50 LEU QD 7 no 100.0 99.9 2.899 2.903 0.004 37 1 no 0.129 0 0
1 54 LEU QD 19 no 100.0 100.0 1.418 1.418 0.000 13 2 no 0.001 0 0
1 57 LEU QD 20 no 100.0 100.0 0.428 0.428 0.000 9 0 no 0.000 0 0
1 65 VAL QG 27 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 70 LEU QD 16 no 100.0 100.0 5.543 5.543 0.000 15 1 no 0.000 0 0
1 81 LEU QD 6 no 100.0 99.5 5.395 5.421 0.027 41 2 no 0.170 0 0
1 91 PHE QB 26 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 101 LEU QD 10 no 100.0 100.0 2.765 2.765 0.000 28 2 no 0.000 0 0
1 109 LEU QD 5 no 100.0 99.8 2.046 2.050 0.004 42 2 no 0.106 0 0
1 113 VAL QG 4 no 100.0 100.0 2.615 2.617 0.001 44 3 no 0.063 0 0
1 117 LEU QD 12 no 100.0 99.8 4.490 4.498 0.008 22 5 no 0.140 0 0
1 120 VAL QG 8 no 100.0 100.0 7.826 7.827 0.001 30 1 no 0.086 0 0
1 124 LEU QD 3 no 100.0 99.1 2.006 2.024 0.018 47 3 no 0.115 0 0
1 126 LEU QD 25 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 127 LEU QD 15 no 100.0 100.0 2.382 2.382 0.000 16 0 no 0.000 0 0
1 128 LEU QD 9 no 100.0 99.9 3.513 3.516 0.003 29 2 no 0.079 0 0
1 130 VAL QG 18 no 100.0 100.0 4.110 4.110 0.000 13 0 no 0.000 0 0
1 136 VAL QG 11 no 100.0 100.0 3.930 3.930 0.000 24 1 no 0.043 0 0
1 161 GLN QE 24 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 163 LEU QD 23 no 90.0 100.0 0.268 0.268 0.000 2 0 no 0.000 0 0
stop_
save_
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