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 |
|
|
457568 |
2kut   |
16746 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2kut
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 42
_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 10
_Stereo_assign_list.Total_e_low_states 0.374
_Stereo_assign_list.Total_e_high_states 10.737
_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 LEU QB 40 no 100.0 100.0 0.347 0.347 0.000 2 2 no 0.000 0 0
1 4 PRO QB 21 no 100.0 99.3 1.544 1.555 0.010 3 0 no 0.191 0 0
1 4 PRO QD 2 no 30.0 57.2 0.144 0.252 0.108 15 2 no 0.453 0 0
1 15 GLY QA 39 no 100.0 100.0 0.018 0.018 0.000 2 0 no 0.397 0 0
1 16 GLU QB 38 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 20 VAL QG 37 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 21 SER QB 4 no 30.0 35.8 0.016 0.044 0.028 10 4 no 0.292 0 0
1 26 ASN QB 20 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.009 0 0
1 34 ASN QB 36 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 35 VAL QG 35 no 100.0 99.2 3.461 3.490 0.029 2 0 no 0.541 0 1
1 37 VAL QG 8 no 40.0 86.0 0.219 0.255 0.036 6 0 no 0.313 0 0
1 39 VAL QG 34 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 41 LEU QB 10 no 100.0 0.0 0.000 0.000 0.000 5 0 no 0.000 0 0
1 44 PRO QD 33 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 46 GLN QB 32 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 48 GLY QA 31 no 80.0 98.1 0.202 0.205 0.004 2 0 no 0.107 0 0
1 49 VAL QG 19 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 53 ARG QB 18 no 100.0 99.9 0.695 0.695 0.000 4 0 no 0.053 0 0
1 54 ASP QB 7 no 30.0 95.2 0.022 0.023 0.001 6 0 no 0.098 0 0
1 61 VAL QG 17 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.013 0 0
1 62 GLY QA 30 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.027 0 0
1 63 GLY QA 16 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 65 GLY QA 15 no 100.0 0.0 0.000 0.002 0.002 4 0 no 0.113 0 0
1 66 LEU QD 1 no 90.0 92.4 1.339 1.449 0.110 16 4 no 0.515 0 1
1 70 GLN QG 29 no 100.0 0.0 0.000 0.003 0.003 2 0 no 0.178 0 0
1 71 TRP QB 3 no 100.0 99.0 0.307 0.310 0.003 12 0 no 0.134 0 0
1 77 LEU QD 14 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 83 ASN QB 28 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.016 0 0
1 86 VAL QG 27 no 100.0 0.0 0.000 0.007 0.007 2 0 no 0.211 0 0
1 87 PRO QB 42 no 20.0 100.0 0.001 0.001 0.000 1 0 no 0.000 0 0
1 87 PRO QD 41 no 100.0 100.0 0.001 0.001 0.000 1 0 no 0.065 0 0
1 89 TYR QB 26 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 92 VAL QG 13 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.021 0 0
1 95 ASP QB 25 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 96 ASN QB 24 no 10.0 99.1 0.001 0.001 0.000 2 0 no 0.011 0 0
1 98 VAL QG 9 no 90.0 99.5 1.847 1.856 0.009 5 0 no 0.191 0 0
1 107 VAL QG 23 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 108 PHE QB 6 no 100.0 97.9 0.194 0.198 0.004 6 0 no 0.181 0 0
1 109 SER QB 12 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 112 VAL QG 5 no 100.0 0.0 0.000 0.019 0.019 6 0 no 0.316 0 0
1 114 VAL QG 22 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 115 LEU QB 11 no 80.0 100.0 0.007 0.007 0.000 4 0 no 0.000 0 0
stop_
save_
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