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 |
|
|
386244 |
1lgl   |
5184 | cing | recoord | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_1lgl
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 46
_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 20
_Stereo_assign_list.Total_e_low_states 0.185
_Stereo_assign_list.Total_e_high_states 27.482
_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 28 no 100.0 100.0 0.021 0.021 0.000 5 2 no 0.000 0 0
1 2 PRO QD 34 no 55.0 100.0 0.017 0.017 0.000 4 0 no 0.000 0 0
1 4 ASP QB 41 no 100.0 100.0 0.239 0.240 0.000 2 0 no 0.017 0 0
1 5 ILE QG 27 no 100.0 84.4 0.010 0.012 0.002 5 0 no 0.162 0 0
1 6 LYS QB 45 no 20.0 46.2 0.003 0.006 0.003 2 2 no 0.096 0 0
1 6 LYS QD 33 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 7 CYS QB 20 no 100.0 100.0 1.131 1.131 0.000 7 0 no 0.000 0 0
1 8 SER QB 32 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 9 GLU QB 10 no 100.0 100.0 0.751 0.751 0.000 10 1 no 0.034 0 0
1 10 SER QB 23 no 100.0 100.0 1.199 1.199 0.000 6 0 no 0.000 0 0
1 11 TYR QB 24 no 100.0 99.4 0.367 0.369 0.002 6 1 no 0.063 0 0
1 11 TYR QE 40 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 12 GLN QB 26 no 100.0 100.0 0.497 0.497 0.000 5 0 no 0.000 0 0
1 12 GLN QE 39 no 90.0 100.0 0.216 0.216 0.000 2 0 no 0.000 0 0
1 12 GLN QG 31 no 90.0 100.0 0.046 0.046 0.000 4 0 no 0.000 0 0
1 13 CYS QB 8 no 100.0 100.0 1.107 1.107 0.000 11 3 no 0.000 0 0
1 14 PHE QB 19 no 100.0 100.0 0.022 0.022 0.000 7 0 no 0.000 0 0
1 15 PRO QB 38 no 100.0 99.9 1.721 1.723 0.002 2 0 no 0.068 0 0
1 15 PRO QG 46 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 16 VAL QG 1 no 100.0 100.0 0.833 0.833 0.000 16 8 no 0.000 0 0
1 17 CYS QB 12 no 100.0 99.9 1.860 1.861 0.002 9 2 no 0.057 0 0
1 20 ARG QB 6 no 100.0 100.0 0.076 0.076 0.000 11 0 no 0.000 0 0
1 20 ARG QG 11 no 100.0 0.0 0.000 0.000 0.000 10 8 no 0.031 0 0
1 21 PHE QB 4 no 100.0 99.5 2.207 2.219 0.012 13 4 no 0.190 0 0
1 21 PHE QD 37 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.031 0 0
1 21 PHE QE 15 no 95.0 33.3 0.038 0.114 0.076 9 4 no 0.503 0 3
1 23 LYS QB 9 no 100.0 99.7 2.354 2.361 0.007 11 4 no 0.105 0 0
1 23 LYS QD 25 no 25.0 75.2 0.032 0.042 0.010 6 3 no 0.190 0 0
1 23 LYS QE 36 no 20.0 94.4 0.023 0.024 0.001 4 3 no 0.106 0 0
1 23 LYS QG 30 no 100.0 0.0 0.000 0.002 0.002 4 0 no 0.069 0 0
1 25 ASN QB 21 no 100.0 99.9 0.799 0.800 0.001 7 1 no 0.054 0 0
1 25 ASN QD 17 no 100.0 100.0 0.923 0.924 0.000 8 1 no 0.051 0 0
1 26 GLY QA 14 no 100.0 99.2 1.313 1.323 0.011 9 4 no 0.156 0 0
1 28 CYS QB 18 no 100.0 100.0 0.696 0.696 0.000 7 0 no 0.056 0 0
1 29 VAL QG 2 no 100.0 97.0 0.486 0.500 0.015 16 9 no 0.132 0 0
1 30 ASN QB 16 no 45.0 25.9 0.004 0.015 0.011 9 8 no 0.132 0 0
1 30 ASN QD 35 no 100.0 100.0 0.416 0.416 0.000 4 3 no 0.000 0 0
1 31 GLY QA 22 no 100.0 98.9 0.192 0.194 0.002 6 0 no 0.063 0 0
1 32 PHE QB 13 no 100.0 99.9 1.714 1.715 0.001 9 3 no 0.058 0 0
1 32 PHE QD 44 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 32 PHE QE 43 no 0.0 0.0 0.000 0.003 0.003 2 2 no 0.096 0 0
1 33 CYS QB 3 no 100.0 99.7 1.717 1.723 0.006 14 6 no 0.086 0 0
1 34 ASP QB 7 no 100.0 98.3 0.112 0.113 0.002 11 3 no 0.076 0 0
1 35 CYS QB 5 no 100.0 99.9 4.139 4.143 0.004 12 5 no 0.085 0 0
1 36 PHE QB 29 no 100.0 100.0 0.019 0.019 0.000 4 0 no 0.000 0 0
1 36 PHE QE 42 no 100.0 0.0 0.000 0.010 0.010 2 2 no 0.156 0 0
stop_
save_
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