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 |
|
|
447286 |
2kpi   |
16556 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2kpi
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 26
_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 0.031
_Stereo_assign_list.Total_e_high_states 44.985
_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 11 LEU QB 15 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 11 LEU QD 8 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.016 0 0
1 13 CYS QB 12 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.068 0 0
1 14 PRO QB 26 no 100.0 0.0 0.000 0.001 0.001 2 2 no 0.102 0 0
1 20 LEU QB 14 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.018 0 0
1 20 LEU QD 1 no 100.0 99.9 10.120 10.127 0.007 27 10 no 0.229 0 0
1 21 GLU QB 21 no 100.0 0.0 0.000 0.004 0.004 2 0 no 0.140 0 0
1 27 LEU QB 9 no 100.0 0.0 0.000 0.001 0.001 8 6 no 0.104 0 0
1 27 LEU QD 6 no 95.0 100.0 2.248 2.249 0.001 15 7 no 0.087 0 0
1 28 ILE QG 20 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 29 CYS QB 11 no 100.0 0.0 0.000 0.003 0.003 6 2 no 0.196 0 0
1 34 CYS QB 19 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.002 0 0
1 36 LEU QB 18 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 36 LEU QD 4 no 100.0 100.0 5.657 5.657 0.000 17 2 no 0.029 0 0
1 38 TYR QB 25 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 39 PRO QD 17 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 40 VAL QG 3 no 100.0 99.9 3.321 3.324 0.003 17 0 no 0.224 0 0
1 45 PRO QB 24 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 45 PRO QD 16 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 45 PRO QG 23 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 46 VAL QG 7 no 100.0 100.0 3.315 3.315 0.000 14 0 no 0.038 0 0
1 47 LEU QB 22 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 47 LEU QD 2 no 100.0 100.0 14.890 14.893 0.002 18 9 no 0.145 0 0
1 48 LEU QB 13 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
1 48 LEU QD 10 no 90.0 99.7 0.959 0.961 0.003 6 2 no 0.154 0 0
1 49 VAL QG 5 no 90.0 99.9 4.443 4.450 0.006 17 4 no 0.166 0 0
stop_
save_
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