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 |
|
|
518490 |
2lgq   |
17821 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2lgq
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 48
_Stereo_assign_list.Swap_count 0
_Stereo_assign_list.Swap_percentage 0.0
_Stereo_assign_list.Deassign_count 3
_Stereo_assign_list.Deassign_percentage 6.3
_Stereo_assign_list.Model_count 20
_Stereo_assign_list.Total_e_low_states 3.129
_Stereo_assign_list.Total_e_high_states 33.174
_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 7 GLY QA 34 no 50.0 92.6 0.087 0.094 0.007 3 1 no 0.155 0 0
1 8 LEU QB 48 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0
1 8 LEU QD 25 no 100.0 100.0 1.799 1.799 0.000 4 2 no 0.062 0 0
1 9 VAL QG 32 no 75.0 100.0 0.165 0.165 0.000 3 0 no 0.006 0 0
1 10 ASP QB 38 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 17 GLU QB 33 no 100.0 100.0 0.181 0.181 0.000 3 1 no 0.026 0 0
1 17 GLU QG 5 no 100.0 99.6 1.812 1.819 0.007 9 3 no 0.139 0 0
1 18 SER QB 39 no 65.0 96.7 0.159 0.164 0.005 2 2 no 0.139 0 0
1 19 GLN QB 46 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 21 LYS QB 37 no 95.0 99.6 0.000 0.000 0.000 2 0 no 0.064 0 0
1 21 LYS QG 31 no 100.0 99.9 0.570 0.570 0.000 3 0 no 0.080 0 0
1 22 LYS QB 18 no 100.0 100.0 0.000 0.000 0.000 5 2 no 0.042 0 0
1 23 PRO QB 45 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 23 PRO QD 17 no 70.0 99.9 0.324 0.324 0.000 5 2 no 0.057 0 0
1 24 LEU QD 44 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 31 PRO QD 14 no 15.0 55.2 0.008 0.015 0.007 5 0 no 0.143 0 0
1 34 LYS QB 4 no 90.0 96.9 0.201 0.207 0.006 9 1 no 0.203 0 0
1 34 LYS QD 47 no 35.0 70.4 0.002 0.002 0.001 1 1 no 0.070 0 0
1 35 LYS QG 43 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 37 ARG QB 30 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 37 ARG QG 36 no 35.0 100.0 0.002 0.002 0.000 2 0 no 0.000 0 0
1 38 ASP QB 42 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 40 CYS QB 1 no 100.0 53.1 0.745 1.403 0.658 13 3 yes 1.185 2 21
1 41 ILE QG 22 no 25.0 99.9 0.001 0.001 0.000 4 0 no 0.003 0 0
1 42 ILE QG 13 no 100.0 0.0 0.000 0.000 0.000 5 0 no 0.000 0 0
1 43 GLU QG 29 no 90.0 99.4 1.101 1.108 0.006 3 0 no 0.174 0 0
1 44 LYS QB 8 no 80.0 98.4 0.209 0.213 0.003 8 5 no 0.152 0 0
1 44 LYS QG 21 no 100.0 100.0 0.000 0.000 0.000 4 0 no 0.078 0 0
1 45 GLY QA 16 no 85.0 97.8 0.143 0.147 0.003 5 1 no 0.152 0 0
1 46 GLU QB 24 no 45.0 82.4 0.139 0.169 0.030 4 1 no 0.509 0 1
1 46 GLU QG 35 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 47 GLU QG 10 no 90.0 99.9 1.638 1.640 0.002 6 0 no 0.103 0 0
1 48 HIS QB 7 no 100.0 100.0 0.000 0.000 0.000 8 4 no 0.028 0 0
1 49 CYS QB 6 no 90.0 53.9 1.051 1.948 0.898 8 4 yes 1.131 1 8
1 50 GLY QA 2 no 100.0 90.7 1.198 1.321 0.123 10 0 no 0.547 0 1
1 52 LEU QD 3 no 80.0 74.6 3.727 4.995 1.268 10 4 yes 1.299 4 17
1 54 GLU QB 28 no 100.0 100.0 0.120 0.120 0.000 3 0 no 0.000 0 0
1 54 GLU QG 20 no 100.0 100.0 2.044 2.044 0.000 4 0 no 0.039 0 0
1 56 HIS QB 12 no 40.0 94.7 0.109 0.115 0.006 5 0 no 0.245 0 0
1 57 LYS QB 9 no 100.0 98.4 0.580 0.589 0.009 7 0 no 0.133 0 0
1 58 GLU QG 11 no 85.0 98.9 0.399 0.403 0.005 5 0 no 0.163 0 0
1 60 MET QB 27 no 95.0 99.9 0.642 0.642 0.000 3 0 no 0.056 0 0
1 63 LEU QB 26 no 100.0 100.0 2.324 2.324 0.001 3 0 no 0.065 0 0
1 63 LEU QD 19 no 100.0 99.8 3.706 3.714 0.007 4 0 no 0.188 0 0
1 64 GLY QA 41 no 95.0 99.1 1.416 1.429 0.013 1 0 no 0.272 0 0
1 65 PHE QB 40 no 100.0 100.0 0.003 0.003 0.000 1 0 no 0.084 0 0
1 66 LYS QB 23 no 95.0 93.9 0.904 0.963 0.059 4 1 no 0.512 0 1
1 67 ILE QG 15 no 85.0 99.9 2.535 2.537 0.003 5 1 no 0.142 0 0
stop_
save_
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