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 |
|
|
444659 |
2ki9   |
16268 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2ki9
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 15
_Stereo_assign_list.Total_e_low_states 0.091
_Stereo_assign_list.Total_e_high_states 23.940
_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 1 ASP QB 24 no 26.7 99.7 0.278 0.279 0.001 14 5 no 0.083 0 0
1 2 VAL QG 23 no 40.0 99.9 0.149 0.149 0.000 14 4 no 0.033 0 0
1 3 ARG QB 28 no 20.0 66.0 0.015 0.023 0.008 13 5 no 0.276 0 0
1 3 ARG QD 17 no 100.0 0.0 0.000 0.000 0.000 16 9 no 0.000 0 0
1 3 ARG QG 26 no 46.7 98.3 0.323 0.329 0.006 14 7 no 0.170 0 0
1 4 LEU QB 41 no 6.7 99.4 0.098 0.099 0.001 4 1 no 0.093 0 0
1 4 LEU QD 38 no 86.7 100.0 1.599 1.600 0.001 5 2 no 0.071 0 0
1 6 LYS QB 30 no 80.0 98.4 0.143 0.145 0.002 12 3 no 0.133 0 0
1 6 LYS QD 35 no 100.0 98.1 0.325 0.331 0.006 8 4 no 0.122 0 0
1 6 LYS QE 27 no 100.0 91.4 0.086 0.094 0.008 14 8 no 0.133 0 0
1 6 LYS QG 42 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 8 LEU QB 20 no 86.7 98.6 0.831 0.843 0.012 14 2 no 0.151 0 0
1 8 LEU QD 31 no 73.3 100.0 0.463 0.463 0.000 12 5 no 0.048 0 0
1 9 GLY QA 7 no 100.0 99.1 0.876 0.884 0.008 24 10 no 0.157 0 0
1 10 LEU QB 33 no 100.0 100.0 3.213 3.215 0.002 11 5 no 0.084 0 0
1 10 LEU QD 40 no 66.7 100.0 0.174 0.174 0.000 4 1 no 0.000 0 0
1 11 VAL QG 21 no 100.0 100.0 1.044 1.044 0.000 14 3 no 0.000 0 0
1 12 LEU QB 14 no 53.3 99.6 0.070 0.070 0.000 18 5 no 0.041 0 0
1 12 LEU QD 39 no 100.0 0.0 0.000 0.000 0.000 5 3 no 0.063 0 0
1 14 VAL QG 10 no 100.0 100.0 1.649 1.649 0.000 21 5 no 0.000 0 0
1 15 LEU QB 29 no 100.0 99.9 3.428 3.433 0.005 12 2 no 0.100 0 0
1 15 LEU QD 4 no 86.7 99.9 1.068 1.068 0.001 28 11 no 0.053 0 0
1 16 LEU QB 12 no 33.3 100.0 0.018 0.018 0.000 19 2 no 0.000 0 0
1 16 LEU QD 19 no 100.0 100.0 1.434 1.435 0.000 15 4 no 0.040 0 0
1 17 ILE QG 36 no 86.7 99.9 0.303 0.303 0.000 7 1 no 0.056 0 0
1 18 CYS QB 13 no 100.0 99.5 0.650 0.653 0.003 19 5 no 0.091 0 0
1 19 TRP QB 6 no 100.0 100.0 0.199 0.199 0.000 24 7 no 0.016 0 0
1 20 PHE QB 15 no 100.0 0.0 0.000 0.000 0.000 18 6 no 0.055 0 0
1 21 PRO QB 32 no 100.0 10.8 0.000 0.002 0.002 12 7 no 0.063 0 0
1 21 PRO QD 16 no 100.0 100.0 0.217 0.217 0.000 18 9 no 0.000 0 0
1 21 PRO QG 34 no 100.0 100.0 0.170 0.170 0.000 8 4 no 0.013 0 0
1 22 VAL QG 2 no 100.0 100.0 2.568 2.568 0.000 34 14 no 0.056 0 0
1 23 LEU QB 3 no 80.0 98.9 0.294 0.297 0.003 29 10 no 0.089 0 0
1 23 LEU QD 5 no 66.7 100.0 0.185 0.185 0.000 26 5 no 0.000 0 0
1 25 LEU QB 8 no 66.7 99.0 0.179 0.181 0.002 22 11 no 0.077 0 0
1 25 LEU QD 37 no 66.7 100.0 0.369 0.369 0.000 7 2 no 0.000 0 0
1 26 MET QB 1 no 26.7 88.9 0.045 0.051 0.006 38 15 no 0.117 0 0
1 26 MET QG 11 no 86.7 99.2 0.298 0.300 0.002 21 8 no 0.107 0 0
1 28 HIS QB 9 no 80.0 99.8 0.941 0.943 0.002 21 5 no 0.077 0 0
1 29 SER QB 18 no 100.0 0.0 0.000 0.010 0.010 16 10 no 0.160 0 0
1 30 LEU QB 25 no 6.7 91.6 0.007 0.007 0.001 14 7 no 0.071 0 0
1 30 LEU QD 22 no 40.0 99.6 0.140 0.140 0.000 14 4 no 0.066 0 0
stop_
save_
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