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 |
|
|
487377 |
2kp0   |
16540 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2kp0
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 25
_Stereo_assign_list.Total_e_low_states 0.002
_Stereo_assign_list.Total_e_high_states 6.974
_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 CYS QB 22 no 76.0 100.0 0.589 0.589 0.000 7 2 no 0.019 0 0
1 4 ASP QB 27 no 72.0 100.0 0.294 0.294 0.000 6 0 no 0.019 0 0
1 5 ARG QD 37 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 5 ARG QG 26 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.006 0 0
1 6 ASP QB 36 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.038 0 0
1 7 CYS QB 7 no 92.0 100.0 0.234 0.234 0.000 10 0 no 0.031 0 0
1 8 SER QB 33 no 36.0 99.9 0.161 0.161 0.000 5 0 no 0.029 0 0
1 9 LEU QB 20 no 8.0 97.4 0.001 0.001 0.000 7 0 no 0.016 0 0
1 9 LEU QD 32 no 24.0 100.0 0.051 0.051 0.000 5 0 no 0.000 0 0
1 10 ASP QB 19 no 40.0 100.0 0.042 0.042 0.000 7 0 no 0.000 0 0
1 11 CYS QB 9 no 84.0 99.7 0.181 0.182 0.001 10 2 no 0.069 0 0
1 12 ILE QG 12 no 92.0 100.0 0.172 0.172 0.000 8 0 no 0.000 0 0
1 13 MET QB 18 no 8.0 100.0 0.000 0.000 0.000 7 0 no 0.000 0 0
1 13 MET QG 42 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 14 LYS QB 4 no 100.0 0.0 0.000 0.000 0.000 14 3 no 0.023 0 0
1 14 LYS QD 34 no 36.0 99.8 0.023 0.023 0.000 5 2 no 0.020 0 0
1 14 LYS QG 28 no 4.0 92.4 0.000 0.000 0.000 6 1 no 0.014 0 0
1 15 GLY QA 38 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 16 TYR QB 5 no 100.0 100.0 0.002 0.002 0.000 14 4 no 0.080 0 0
1 17 ASN QB 6 no 4.0 95.0 0.001 0.001 0.000 13 0 no 0.027 0 0
1 18 PHE QB 8 no 92.0 100.0 0.980 0.980 0.000 10 2 no 0.031 0 0
1 19 GLY QA 25 no 12.0 100.0 0.109 0.109 0.000 6 0 no 0.001 0 0
1 20 LYS QB 24 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 20 LYS QG 11 no 4.0 99.9 0.000 0.000 0.000 8 0 no 0.002 0 0
1 21 CYS QB 17 no 84.0 100.0 0.707 0.707 0.000 7 0 no 0.027 0 0
1 22 VAL QG 3 no 72.0 100.0 0.367 0.367 0.000 14 3 no 0.025 0 0
1 23 ARG QB 21 no 100.0 0.0 0.000 0.000 0.000 7 1 no 0.000 0 0
1 23 ARG QD 39 no 100.0 0.0 0.000 0.000 0.000 3 1 no 0.000 0 0
1 23 ARG QG 35 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 24 GLY QA 29 no 96.0 100.0 0.982 0.982 0.000 6 2 no 0.018 0 0
1 25 SER QB 16 no 40.0 100.0 0.027 0.027 0.000 7 0 no 0.000 0 0
1 26 CYS QB 31 no 4.0 92.5 0.005 0.005 0.000 5 0 no 0.058 0 0
1 27 GLN QB 13 no 100.0 78.1 0.000 0.000 0.000 8 1 no 0.025 0 0
1 27 GLN QG 14 no 4.0 98.7 0.002 0.002 0.000 8 2 no 0.014 0 0
1 28 CYS QB 2 no 100.0 99.8 0.217 0.218 0.000 16 6 no 0.069 0 0
1 29 ARG QB 1 no 100.0 100.0 1.744 1.744 0.000 19 6 no 0.015 0 0
1 29 ARG QD 30 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 29 ARG QG 23 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 30 ARG QB 15 no 24.0 100.0 0.010 0.010 0.000 7 0 no 0.010 0 0
1 30 ARG QD 41 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 30 ARG QG 10 no 40.0 100.0 0.073 0.073 0.000 9 0 no 0.000 0 0
1 32 SER 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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