NMR Restraints Grid
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NMR Restraints Grid |
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Result table
| image | mrblock_id | pdb_id | cing | in_recoord | stage | program | type | subtype | subsubtype |
|
|
472769 |
1hqi   |
cing | recoord | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_1hqi
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 52
_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 12
_Stereo_assign_list.Total_e_low_states 0.389
_Stereo_assign_list.Total_e_high_states 0.631
_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 3 SER QB 52 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 4 LEU QB 24 no 100.0 0.0 0.000 0.023 0.023 6 0 no 0.257 0 0
1 5 VAL QG 5 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.000 0 0
1 6 TYR QB 7 no 100.0 0.0 0.000 0.002 0.002 9 0 no 0.104 0 0
1 9 PHE QB 4 no 100.0 0.0 0.000 0.027 0.027 10 0 no 0.255 0 0
1 10 GLN QE 6 no 100.0 0.0 0.000 0.015 0.015 10 4 no 0.296 0 0
1 10 GLN QG 39 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 12 ASN QB 51 no 100.0 0.0 0.000 0.016 0.016 2 0 no 0.410 0 0
1 17 TYR QB 14 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.023 0 0
1 20 GLU QB 50 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 25 ASP QB 23 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.041 0 0
1 26 ASN QB 22 no 8.3 88.7 0.025 0.029 0.003 6 0 no 0.125 0 0
1 26 ASN QD 21 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.022 0 0
1 28 HIS QB 38 no 100.0 0.0 0.000 0.018 0.018 4 0 no 0.265 0 0
1 31 VAL QG 37 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 33 HIS QB 49 no 100.0 0.0 0.000 0.002 0.002 2 0 no 0.094 0 0
1 34 HIS QB 36 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.071 0 0
1 41 GLU QB 48 no 100.0 0.0 0.000 0.005 0.005 2 0 no 0.198 0 0
1 46 LEU QD 35 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 51 GLU QB 34 no 0.0 0.0 0.000 0.001 0.001 4 0 no 0.031 0 0
1 53 VAL QG 13 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 54 GLU QB 20 no 100.0 0.0 0.000 0.021 0.021 6 0 no 0.497 0 0
1 55 GLU QB 47 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.021 0 0
1 56 ASN QB 19 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.009 0 0
1 56 ASN QD 33 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.032 0 0
1 57 LEU QB 15 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
1 57 LEU QD 1 no 100.0 0.0 0.000 0.000 0.000 13 4 no 0.000 0 0
1 58 GLY QA 32 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 59 ARG QB 31 no 0.0 0.0 0.000 0.105 0.105 4 0 no 0.518 0 2
1 61 TRP QB 18 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.030 0 0
1 62 ASP QB 12 no 100.0 0.0 0.000 0.022 0.022 8 0 no 0.230 0 0
1 63 VAL QG 2 no 100.0 0.0 0.000 0.000 0.000 12 4 no 0.000 0 0
1 64 GLN QE 25 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 66 MET QB 30 no 100.0 0.0 0.000 0.006 0.006 4 0 no 0.142 0 0
1 67 LEU QB 46 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.017 0 0
1 67 LEU QD 45 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 68 VAL QG 44 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 69 ASP QB 3 no 100.0 0.0 0.000 0.001 0.001 10 0 no 0.061 0 0
1 74 GLY QA 11 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 75 GLY QA 43 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 77 VAL QG 10 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 78 ASP QB 29 no 100.0 0.0 0.000 0.014 0.014 4 0 no 0.255 0 0
1 80 ASP QB 28 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.093 0 0
1 81 ASP QB 27 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.048 0 0
1 83 ARG QB 9 no 100.0 0.0 0.000 0.010 0.010 8 0 no 0.171 0 0
1 84 PHE QB 16 no 100.0 0.0 0.000 0.001 0.001 7 0 no 0.086 0 0
1 85 VAL QG 42 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 86 LEU QB 26 no 0.0 0.0 0.000 0.043 0.043 4 0 no 0.375 0 0
1 86 LEU QD 17 no 41.7 100.0 0.216 0.216 0.000 6 0 no 0.000 0 0
1 87 GLU QB 8 no 100.0 0.0 0.000 0.035 0.035 8 0 no 0.248 0 0
1 88 TRP QB 41 no 100.0 0.0 0.000 0.016 0.016 2 0 no 0.431 0 0
1 90 ASN QB 40 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
stop_
save_
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