NMR Restraints Grid
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NMR Restraints Grid |
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Result table
| image | mrblock_id | pdb_id | cing | stage | program | type | subtype | subsubtype |
|
|
514017 |
2l2i   |
cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2l2i
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 31
_Stereo_assign_list.Swap_count 2
_Stereo_assign_list.Swap_percentage 6.5
_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 0.118
_Stereo_assign_list.Total_e_high_states 21.061
_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 12 VAL QG 13 no 95.0 100.0 0.068 0.068 0.000 5 0 no 0.000 0 0
1 22 VAL QG 31 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 27 LEU QD 30 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 40 VAL QG 5 no 100.0 100.0 1.658 1.658 0.000 7 0 no 0.000 0 0
1 42 LEU QD 29 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 60 LEU QD 4 no 100.0 91.9 1.152 1.253 0.101 7 0 no 0.520 0 4
1 96 VAL QG 23 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 104 LEU QD 22 no 25.0 100.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 111 TYR QD 28 yes 100.0 100.0 3.122 3.122 0.000 1 0 no 0.000 0 0
1 111 TYR QE 20 yes 100.0 100.0 13.847 13.847 0.000 3 0 no 0.007 0 0
2 14 GLU QB 16 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
2 15 GLU QB 15 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.076 0 0
2 17 ASP QB 27 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
2 18 GLU QB 10 no 100.0 100.0 0.309 0.309 0.000 6 0 no 0.044 0 0
2 19 ARG QB 9 no 100.0 100.0 0.195 0.195 0.000 6 0 no 0.000 0 0
2 20 GLY QA 21 no 25.0 63.0 0.012 0.019 0.007 2 0 no 0.129 0 0
2 22 ASP QB 8 no 5.0 2.3 0.000 0.000 0.000 6 0 no 0.037 0 0
2 25 TRP QB 1 no 100.0 100.0 0.229 0.229 0.000 9 0 no 0.020 0 0
2 26 ASP QB 7 no 100.0 0.0 0.000 0.001 0.001 6 0 no 0.070 0 0
2 27 LEU QD 3 no 15.0 88.3 0.027 0.030 0.004 7 0 no 0.221 0 0
2 28 ASP QB 12 no 5.0 0.0 0.000 0.004 0.004 5 0 no 0.157 0 0
2 29 LEU QB 17 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
2 29 LEU QD 2 no 50.0 100.0 0.012 0.012 0.000 8 2 no 0.000 0 0
2 30 LEU QB 14 no 100.0 0.0 0.000 0.000 0.000 5 1 no 0.000 0 0
2 30 LEU QD 24 no 100.0 0.0 0.000 0.000 0.000 2 1 no 0.000 0 0
2 31 LEU QB 19 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
2 33 ASN QB 11 no 60.0 100.0 0.312 0.312 0.000 5 0 no 0.005 0 0
2 34 PHE QB 6 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
2 37 PRO QB 18 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
2 37 PRO QD 26 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
2 37 PRO QG 25 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
stop_
save_
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