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 |
|
|
529364 |
2lk6   |
17997 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2lk6
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 60
_Stereo_assign_list.Swap_count 0
_Stereo_assign_list.Swap_percentage 0.0
_Stereo_assign_list.Deassign_count 3
_Stereo_assign_list.Deassign_percentage 5.0
_Stereo_assign_list.Model_count 18
_Stereo_assign_list.Total_e_low_states 19.412
_Stereo_assign_list.Total_e_high_states 240.236
_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 3 GLU QG 56 no 100.0 100.0 0.000 0.000 0.000 2 0 no 0.019 0 0
1 4 GLY QA 36 no 100.0 100.0 0.236 0.236 0.000 6 0 no 0.000 0 0
1 5 ASP QB 22 no 100.0 9.8 0.517 5.255 4.737 12 6 no 0.084 0 0
1 6 VAL QG 28 no 100.0 100.0 6.592 6.592 0.000 11 3 no 0.000 0 0
1 7 TYR QB 24 no 83.3 82.2 0.219 0.267 0.048 12 7 no 0.000 0 0
1 7 TYR QD 4 no 83.3 80.8 17.745 21.967 4.222 22 9 yes 3.083 26 35
1 7 TYR QE 14 no 83.3 81.1 35.887 44.270 8.383 13 5 yes 3.836 21 23
1 8 LYS QD 55 no 16.7 100.0 0.076 0.076 0.000 2 0 no 0.015 0 0
1 9 CYS QB 20 no 100.0 96.9 0.985 1.017 0.032 12 2 no 0.160 0 0
1 10 GLU QG 30 no 100.0 100.0 0.233 0.233 0.000 7 3 no 0.010 0 0
1 12 CYS QB 44 no 100.0 100.0 0.000 0.000 0.000 4 0 no 0.069 0 0
1 13 GLY QA 54 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 14 GLN QB 42 no 100.0 99.2 0.448 0.452 0.003 5 3 no 0.150 0 0
1 14 GLN QE 6 no 100.0 100.0 1.686 1.686 0.000 19 6 no 0.013 0 0
1 16 VAL QG 38 no 100.0 98.3 3.021 3.073 0.052 6 3 no 0.000 0 0
1 18 VAL QG 12 no 100.0 92.8 5.406 5.827 0.421 15 4 no 0.000 0 0
1 20 GLU QG 53 no 5.6 100.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 24 GLY QA 60 no 100.0 98.8 0.036 0.037 0.000 1 0 no 0.054 0 0
1 26 LEU QD 2 no 100.0 100.0 3.251 3.251 0.000 24 13 no 0.000 0 0
1 27 VAL QG 10 no 100.0 100.0 9.025 9.025 0.000 16 2 no 0.000 0 0
1 28 CYS QB 32 no 100.0 99.8 2.628 2.634 0.006 7 4 no 0.106 0 0
1 29 CYS QB 35 no 83.3 100.0 0.012 0.012 0.000 6 0 no 0.000 0 0
1 30 GLY QA 40 no 100.0 100.0 0.157 0.157 0.000 5 2 no 0.000 0 0
1 31 GLU QB 52 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 31 GLU QG 46 no 27.8 100.0 0.019 0.019 0.000 3 0 no 0.002 0 0
1 33 MET QB 8 no 100.0 82.0 6.511 7.939 1.428 17 8 yes 2.448 3 3
1 34 VAL QG 18 no 100.0 100.0 3.138 3.138 0.000 13 7 no 0.000 0 0
1 35 LYS QD 59 no 72.2 100.0 0.390 0.390 0.000 1 0 no 0.034 0 0
1 36 GLN QE 16 no 94.4 100.0 0.127 0.127 0.000 13 6 no 0.015 0 0
1 36 GLN QG 27 no 100.0 99.9 0.996 0.997 0.001 11 3 no 0.059 0 0
2 3 GLU QG 51 no 22.2 100.0 0.005 0.005 0.000 2 0 no 0.005 0 0
2 4 GLY QA 34 no 100.0 100.0 0.246 0.246 0.000 6 0 no 0.000 0 0
2 5 ASP QB 21 no 100.0 100.0 0.342 0.342 0.000 12 6 no 0.031 0 0
2 6 VAL QG 26 no 100.0 100.0 6.636 6.636 0.000 11 3 no 0.000 0 0
2 7 TYR QB 23 no 100.0 100.0 0.288 0.288 0.000 12 7 no 0.000 0 0
2 7 TYR QD 3 no 100.0 100.0 26.255 26.255 0.000 22 9 no 0.035 0 0
2 7 TYR QE 13 no 100.0 100.0 53.960 53.962 0.002 13 5 no 0.083 0 0
2 8 LYS QD 50 no 27.8 100.0 0.159 0.159 0.000 2 0 no 0.017 0 0
2 9 CYS QB 19 no 100.0 96.6 1.007 1.042 0.035 12 2 no 0.208 0 0
2 10 GLU QG 29 no 100.0 100.0 0.259 0.259 0.000 7 3 no 0.016 0 0
2 12 CYS QB 43 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
2 13 GLY QA 49 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 14 GLN QB 41 no 100.0 99.8 0.445 0.446 0.001 5 3 no 0.062 0 0
2 14 GLN QE 5 no 100.0 100.0 2.064 2.064 0.000 19 6 no 0.017 0 0
2 16 VAL QG 37 no 100.0 100.0 3.376 3.376 0.000 6 3 no 0.000 0 0
2 18 VAL QG 11 no 100.0 100.0 3.678 3.678 0.000 15 4 no 0.000 0 0
2 20 GLU QG 48 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 24 GLY QA 58 no 100.0 99.3 0.037 0.038 0.000 1 0 no 0.048 0 0
2 26 LEU QD 1 no 100.0 100.0 2.811 2.811 0.000 24 13 no 0.000 0 0
2 27 VAL QG 9 no 100.0 100.0 8.245 8.245 0.000 16 2 no 0.000 0 0
2 28 CYS QB 31 no 100.0 99.7 2.695 2.702 0.007 7 4 no 0.127 0 0
2 29 CYS QB 33 no 55.6 99.4 0.015 0.015 0.000 6 0 no 0.039 0 0
2 30 GLY QA 39 no 100.0 100.0 0.152 0.152 0.000 5 2 no 0.000 0 0
2 31 GLU QB 47 no 100.0 100.0 0.000 0.000 0.000 2 0 no 0.024 0 0
2 31 GLU QG 45 no 27.8 100.0 0.008 0.008 0.000 3 0 no 0.000 0 0
2 33 MET QB 7 no 100.0 99.3 4.143 4.174 0.031 17 8 no 0.208 0 0
2 34 VAL QG 17 no 100.0 100.0 2.963 2.963 0.000 13 7 no 0.000 0 0
2 35 LYS QD 57 no 88.9 99.9 0.661 0.661 0.000 1 0 no 0.042 0 0
2 36 GLN QE 15 no 94.4 100.0 0.099 0.100 0.000 13 6 no 0.021 0 0
2 36 GLN QG 25 no 100.0 99.9 0.934 0.935 0.001 11 3 no 0.051 0 0
stop_
save_
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