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 |
|
|
379653 |
1hzl   |
4947 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_1hzl
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 27
_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 30
_Stereo_assign_list.Total_e_low_states 0.025
_Stereo_assign_list.Total_e_high_states 28.317
_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 2 PRO QB 16 no 100.0 100.0 0.748 0.748 0.000 10 2 no 0.049 0 0
1 6 VAL QG 8 no 100.0 100.0 0.584 0.584 0.000 20 6 no 0.000 0 0
1 8 PRO QB 14 no 100.0 99.7 1.146 1.149 0.003 11 3 no 0.139 0 0
1 12 LEU QD 1 no 100.0 100.0 0.922 0.922 0.000 42 10 no 0.000 0 0
1 15 GLY QA 18 no 100.0 98.3 0.539 0.548 0.010 7 2 no 0.152 0 0
1 16 GLN QE 22 no 100.0 100.0 0.014 0.014 0.000 5 1 no 0.212 0 0
1 18 VAL QG 5 no 100.0 100.0 0.459 0.459 0.000 25 9 no 0.000 0 0
1 20 VAL QG 2 no 100.0 100.0 1.718 1.718 0.000 31 2 no 0.000 0 0
1 28 GLY QA 26 no 3.3 0.0 0.000 0.005 0.005 3 0 no 0.081 0 0
1 38 PRO QB 25 no 100.0 100.0 0.006 0.006 0.000 4 0 no 0.142 0 0
1 47 PRO QB 24 no 100.0 100.0 0.223 0.223 0.000 4 0 no 0.003 0 0
1 59 GLY QA 17 no 100.0 99.8 1.211 1.213 0.002 8 0 no 0.091 0 0
1 66 VAL QG 9 no 100.0 100.0 4.214 4.214 0.000 18 3 no 0.000 0 0
1 67 VAL QG 3 no 100.0 100.0 5.842 5.842 0.000 29 11 no 0.000 0 0
1 73 GLY QA 15 no 100.0 0.0 0.000 0.001 0.001 10 2 no 0.103 0 0
1 76 PRO QB 23 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 80 PRO QB 21 no 100.0 0.0 0.000 0.000 0.000 5 0 no 0.000 0 0
1 81 VAL QG 11 no 100.0 100.0 0.793 0.793 0.000 15 1 no 0.000 0 0
1 82 GLY QA 20 no 93.3 97.0 0.075 0.077 0.002 6 1 no 0.146 0 0
1 84 VAL QG 4 no 100.0 100.0 1.565 1.565 0.000 25 2 no 0.000 0 0
1 93 LEU QD 7 no 100.0 100.0 1.444 1.444 0.000 23 5 no 0.000 0 0
1 94 GLY QA 19 no 100.0 99.9 1.918 1.919 0.002 6 1 no 0.101 0 0
1 100 LEU QD 13 no 10.0 100.0 0.002 0.002 0.000 11 0 no 0.000 0 0
1 102 LEU QD 6 no 100.0 100.0 1.585 1.585 0.000 23 2 no 0.000 0 0
1 103 GLY QA 27 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 105 VAL QG 12 no 100.0 100.0 2.983 2.983 0.000 15 2 no 0.000 0 0
1 107 LEU QD 10 no 96.7 100.0 0.300 0.300 0.000 18 5 no 0.000 0 0
stop_
save_
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