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 |
|
|
437410 |
2k2z   |
15731 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2k2z
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 37
_Stereo_assign_list.Swap_count 0
_Stereo_assign_list.Swap_percentage 0.0
_Stereo_assign_list.Deassign_count 3
_Stereo_assign_list.Deassign_percentage 8.1
_Stereo_assign_list.Model_count 20
_Stereo_assign_list.Total_e_low_states 4.562
_Stereo_assign_list.Total_e_high_states 32.717
_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 LEU QB 36 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.010 0 0
1 1 LEU QD 35 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.112 0 0
1 4 CYS QB 20 no 40.0 27.5 0.485 1.763 1.277 4 2 no 0.886 0 14
1 7 LYS QB 34 no 0.0 0.0 0.000 0.000 0.000 2 0 no 0.035 0 0
1 9 GLY QA 33 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.022 0 0
1 10 GLU QB 6 no 100.0 99.9 0.519 0.520 0.001 12 4 no 0.073 0 0
1 11 CYS QB 16 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.038 0 0
1 12 ASN QB 19 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.030 0 0
1 12 ASN QD 21 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.042 0 0
1 13 PRO QD 9 no 100.0 100.0 3.766 3.766 0.000 8 4 no 0.031 0 0
1 14 LEU QD 1 no 100.0 99.9 15.541 15.560 0.019 22 4 no 0.252 0 0
1 15 ASP QB 32 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 16 ARG QB 2 no 100.0 99.5 2.056 2.066 0.010 17 4 no 0.140 0 0
1 16 ARG QD 15 no 100.0 0.0 0.000 0.013 0.013 4 0 no 0.274 0 0
1 17 GLN QG 31 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.069 0 0
1 18 CYS QB 18 no 80.0 42.0 0.352 0.839 0.486 4 2 no 0.808 0 2
1 19 LYS QB 14 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.008 0 0
1 19 LYS QG 30 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.042 0 0
1 21 LEU QB 3 no 100.0 99.9 2.154 2.156 0.001 13 0 no 0.058 0 0
1 22 GLN QB 17 no 100.0 99.3 0.821 0.827 0.006 4 1 no 0.136 0 0
1 22 GLN QG 4 no 100.0 79.5 2.208 2.776 0.568 12 1 yes 0.884 0 22
1 24 GLU QB 29 no 100.0 0.0 0.000 0.002 0.002 2 0 no 0.107 0 0
1 27 SER QB 28 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.045 0 0
1 28 CYS QB 5 no 0.0 0.0 0.000 0.003 0.003 12 4 no 0.095 0 0
1 29 GLY QA 27 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.094 0 0
1 30 LYS QB 26 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.080 0 0
1 30 LYS QG 25 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 31 GLY QA 37 no 100.0 0.0 0.000 0.009 0.009 2 2 no 0.252 0 0
1 32 GLN QB 8 no 100.0 0.0 0.000 0.001 0.001 8 4 no 0.068 0 0
1 32 GLN QG 24 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.074 0 0
1 33 LYS QE 7 no 100.0 0.0 0.000 0.002 0.002 12 8 no 0.092 0 0
1 33 LYS QG 12 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 34 CYS QB 11 no 65.0 4.8 0.085 1.761 1.676 6 2 yes 2.100 10 20
1 35 CYS QB 10 no 80.0 25.5 0.165 0.650 0.484 6 2 yes 1.699 4 4
1 37 TRP QB 13 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 38 LEU QB 23 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.129 0 0
1 38 LEU QD 22 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
stop_
save_
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