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 |
|
|
651385 |
6m3n   |
36320 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_6m3n
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 63
_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 0.144
_Stereo_assign_list.Total_e_high_states 43.734
_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 6 PHE QB 16 no 5.0 38.3 0.011 0.030 0.018 15 4 no 0.150 0 0
1 8 SER QB 38 no 0.0 0.0 0.000 0.000 0.000 6 4 no 0.051 0 0
1 9 ILE QG 31 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 10 VAL QG 51 no 100.0 0.0 0.000 0.003 0.003 4 0 no 0.149 0 0
1 14 PRO QB 40 no 5.0 79.2 0.003 0.004 0.001 5 0 no 0.064 0 0
1 14 PRO QD 25 no 35.0 84.8 0.092 0.108 0.016 10 0 no 0.216 0 0
1 14 PRO QG 63 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 15 ASP QB 50 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 16 PHE QB 49 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 17 GLY QA 62 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 18 GLY QA 61 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 19 PHE QB 48 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 20 GLU QB 17 no 100.0 99.9 4.045 4.049 0.004 15 5 no 0.095 0 0
1 20 GLU QG 36 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 21 PHE QB 8 no 100.0 99.8 1.025 1.027 0.002 20 4 no 0.095 0 0
1 22 TYR QB 33 no 100.0 99.9 0.218 0.218 0.000 7 0 no 0.044 0 0
1 23 VAL QG 1 no 100.0 99.8 16.933 16.974 0.042 35 8 no 0.232 0 0
1 24 GLU QB 47 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 26 GLY QA 60 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 27 GLN QB 37 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.000 0 0
1 27 GLN QE 59 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.157 0 0
1 28 GLN QB 58 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 28 GLN QG 57 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 29 PHE QB 4 no 100.0 99.6 1.376 1.380 0.005 28 11 no 0.110 0 0
1 30 ASP QB 23 no 50.0 93.1 0.148 0.159 0.011 11 0 no 0.163 0 0
1 31 ASP QB 7 no 90.0 99.8 0.318 0.318 0.001 21 6 no 0.060 0 0
1 32 SER QB 46 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 34 TYR QB 30 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 35 GLU QB 56 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 36 GLU QB 29 no 100.0 0.0 0.000 0.001 0.001 8 0 no 0.089 0 0
1 36 GLU QG 55 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 38 TYR QB 10 no 100.0 99.9 1.147 1.148 0.001 19 4 no 0.106 0 0
1 39 GLY QA 39 no 100.0 100.0 1.043 1.044 0.000 5 0 no 0.059 0 0
1 40 VAL QG 18 no 100.0 0.0 0.000 0.004 0.004 14 4 no 0.276 0 0
1 42 VAL QG 6 no 100.0 0.0 0.000 0.000 0.000 22 8 no 0.000 0 0
1 43 PRO QB 35 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 43 PRO QD 9 no 100.0 100.0 0.954 0.954 0.000 20 8 no 0.000 0 0
1 43 PRO QG 45 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.061 0 0
1 46 VAL QG 5 no 100.0 0.0 0.000 0.000 0.000 22 8 no 0.053 0 0
1 47 VAL QG 20 no 100.0 0.0 0.000 0.000 0.000 12 2 no 0.058 0 0
1 50 MET QB 27 no 100.0 0.0 0.000 0.001 0.001 10 6 no 0.110 0 0
1 51 ASN QB 22 no 100.0 100.0 0.402 0.402 0.000 11 0 no 0.000 0 0
1 51 ASN QD 15 no 45.0 99.7 0.464 0.465 0.001 15 4 no 0.068 0 0
1 53 LYS QB 28 no 100.0 100.0 0.469 0.469 0.000 9 4 no 0.000 0 0
1 53 LYS QE 32 no 0.0 0.0 0.000 0.005 0.005 8 6 no 0.197 0 0
1 53 LYS QG 54 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 56 GLN QB 53 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 56 GLN QE 52 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.050 0 0
1 56 GLN QG 44 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 57 LEU QB 13 no 100.0 98.9 0.154 0.156 0.002 17 5 no 0.078 0 0
1 57 LEU QD 3 no 100.0 100.0 3.126 3.126 0.000 28 8 no 0.046 0 0
1 58 LYS QB 43 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 58 LYS QG 42 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.007 0 0
1 61 GLU QB 19 no 100.0 99.8 1.235 1.238 0.002 14 5 no 0.105 0 0
1 61 GLU QG 41 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 62 TRP QB 21 no 80.0 99.6 0.033 0.034 0.000 11 0 no 0.029 0 0
1 63 LEU QB 14 no 100.0 100.0 0.259 0.259 0.000 15 4 no 0.005 0 0
1 63 LEU QD 2 no 100.0 99.8 9.814 9.830 0.016 34 8 no 0.148 0 0
1 64 ASN QB 11 no 5.0 10.6 0.000 0.003 0.003 18 0 no 0.119 0 0
1 64 ASN QD 26 no 100.0 0.0 0.000 0.001 0.001 10 4 no 0.064 0 0
1 65 VAL QG 12 no 100.0 0.0 0.000 0.000 0.000 18 6 no 0.061 0 0
1 66 SER QB 34 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 68 GLU QB 24 no 80.0 99.6 0.321 0.322 0.001 10 0 no 0.155 0 0
stop_
save_
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