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 | stage | program | type | subtype | subsubtype |
|
|
379578 |
1hzk   |
4946 | cing | recoord | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_1hzk
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 30
_Stereo_assign_list.Total_e_low_states 0.038
_Stereo_assign_list.Total_e_high_states 13.295
_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 15 no 100.0 99.8 2.409 2.413 0.004 11 3 no 0.156 0 0
1 6 VAL QG 3 no 46.7 100.0 0.030 0.030 0.000 24 6 no 0.000 0 0
1 12 LEU QD 1 no 30.0 100.0 0.018 0.018 0.000 26 6 no 0.000 0 0
1 15 GLY QA 17 no 100.0 98.7 0.453 0.459 0.006 7 2 no 0.114 0 0
1 18 VAL QG 10 no 100.0 100.0 0.974 0.974 0.000 20 5 no 0.000 0 0
1 20 VAL QG 6 no 100.0 100.0 0.829 0.829 0.000 22 0 no 0.000 0 0
1 28 GLY QA 21 no 100.0 0.0 0.000 0.006 0.006 5 0 no 0.081 0 0
1 38 PRO QB 24 no 100.0 100.0 0.005 0.005 0.000 4 0 no 0.200 0 0
1 41 GLY QA 23 no 100.0 98.7 0.434 0.440 0.006 4 0 no 0.095 0 0
1 59 GLY QA 16 no 100.0 92.5 0.116 0.125 0.009 9 0 no 0.151 0 0
1 66 VAL QG 11 no 100.0 100.0 2.320 2.320 0.000 18 4 no 0.000 0 0
1 67 VAL QG 4 no 100.0 100.0 1.419 1.419 0.000 24 11 no 0.000 0 0
1 73 GLY QA 14 no 93.3 100.0 0.006 0.006 0.000 12 2 no 0.000 0 0
1 76 PRO QB 26 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 82 GLY QA 20 no 0.0 0.0 0.000 0.004 0.004 6 0 no 0.112 0 0
1 84 VAL QG 7 no 96.7 100.0 0.121 0.121 0.000 22 2 no 0.000 0 0
1 92 ASN QD 25 no 3.3 66.9 0.000 0.000 0.000 3 0 no 0.006 0 0
1 93 LEU QD 2 no 100.0 100.0 1.342 1.342 0.000 24 2 no 0.000 0 0
1 94 GLY QA 13 no 100.0 99.9 1.837 1.839 0.001 12 1 no 0.100 0 0
1 96 GLY QA 19 no 100.0 100.0 0.000 0.000 0.000 6 0 no 0.015 0 0
1 97 ASN QD 22 no 76.7 97.8 0.005 0.005 0.000 4 0 no 0.246 0 0
1 100 LEU QD 12 no 40.0 100.0 0.110 0.110 0.000 12 1 no 0.000 0 0
1 102 LEU QD 5 no 90.0 100.0 0.600 0.600 0.000 23 4 no 0.000 0 0
1 103 GLY QA 18 no 13.3 94.1 0.024 0.026 0.002 6 0 no 0.076 0 0
1 105 VAL QG 9 no 100.0 100.0 0.113 0.113 0.000 21 2 no 0.000 0 0
1 107 LEU QD 8 no 86.7 100.0 0.091 0.091 0.000 22 5 no 0.000 0 0
stop_
save_
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