NMR Restraints Grid
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NMR Restraints Grid |
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Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | in_recoord | in_dress | stage | program | type | subtype | subsubtype |
|
|
376162 |
1fex   |
4639 | cing | recoord | dress | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_1fex
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 29
_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 25
_Stereo_assign_list.Total_e_low_states 0.030
_Stereo_assign_list.Total_e_high_states 18.110
_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 5 PHE QB 25 no 100.0 100.0 0.426 0.426 0.000 5 0 no 0.027 0 0
1 7 ASP QB 15 no 100.0 100.0 0.503 0.503 0.000 9 1 no 0.000 0 0
1 9 ASP QB 9 no 100.0 100.0 1.319 1.319 0.000 13 0 no 0.046 0 0
1 10 ASP QB 12 no 100.0 100.0 3.025 3.025 0.000 11 0 no 0.000 0 0
1 11 VAL QG 14 no 100.0 0.0 0.000 0.000 0.000 9 1 no 0.000 0 0
1 14 LEU QD 22 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 17 VAL QG 1 no 96.0 100.0 0.137 0.137 0.000 32 4 no 0.000 0 0
1 20 ASN QB 10 no 100.0 99.8 0.713 0.714 0.001 13 1 no 0.074 0 0
1 23 SER QB 21 no 64.0 95.3 0.022 0.023 0.001 6 0 no 0.072 0 0
1 27 VAL QG 4 no 4.0 100.0 0.000 0.000 0.000 21 3 no 0.000 0 0
1 30 ASN QB 11 no 100.0 100.0 0.840 0.840 0.000 12 0 no 0.003 0 0
1 32 LEU QB 3 no 100.0 99.7 4.180 4.192 0.012 21 1 no 0.097 0 0
1 33 TRP QB 13 no 100.0 100.0 0.410 0.410 0.000 9 0 no 0.000 0 0
1 34 LYS QB 17 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.029 0 0
1 34 LYS QG 6 no 16.0 92.4 0.060 0.065 0.005 16 4 no 0.173 0 0
1 37 GLU QB 5 no 100.0 100.0 0.756 0.756 0.000 19 4 no 0.031 0 0
1 41 LEU QB 20 no 88.0 98.4 0.250 0.254 0.004 6 0 no 0.260 0 0
1 41 LEU QD 27 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 44 HIS QB 8 no 92.0 100.0 0.394 0.394 0.000 13 0 no 0.000 0 0
1 45 SER QB 16 no 100.0 99.8 1.778 1.781 0.003 8 0 no 0.127 0 0
1 46 TRP QB 7 no 100.0 99.8 1.452 1.454 0.002 15 4 no 0.080 0 0
1 47 GLN QB 19 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 48 SER QB 28 no 12.0 100.0 0.007 0.007 0.000 3 0 no 0.000 0 0
1 49 LEU QD 29 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 51 ASP QB 24 no 100.0 0.0 0.000 0.000 0.000 5 0 no 0.000 0 0
1 52 ARG QG 26 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 53 TYR QB 2 no 100.0 99.9 1.099 1.100 0.001 21 1 no 0.068 0 0
1 55 LYS QB 18 no 100.0 100.0 0.711 0.711 0.000 7 0 no 0.035 0 0
1 56 HIS QB 23 no 100.0 0.0 0.000 0.000 0.000 5 0 no 0.000 0 0
stop_
save_
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