NMR Restraints Grid
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NMR Restraints Grid |
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Result table
| image | mrblock_id | pdb_id | cing | stage | program | type | subtype | subsubtype |
|
|
463560 |
2rq8   |
cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2rq8
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 83
_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 0.033
_Stereo_assign_list.Total_e_high_states 46.230
_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 LEU QD 83 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 3 ILE QG 43 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 4 GLU QB 82 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 4 GLU QG 81 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 5 VAL QG 17 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.025 0 0
1 6 GLU QB 80 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 8 PRO QB 79 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 9 LEU QD 29 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.017 0 0
1 11 GLY QA 78 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.001 0 0
1 12 VAL QG 5 no 100.0 100.0 0.937 0.937 0.000 14 0 no 0.000 0 0
1 13 GLU QB 77 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 14 VAL QG 76 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 15 PHE QB 75 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 16 VAL QG 42 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 17 GLY QA 74 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.032 0 0
1 18 GLU QB 13 no 100.0 100.0 3.006 3.007 0.001 9 0 no 0.053 0 0
1 18 GLU QG 45 no 100.0 100.0 0.951 0.951 0.000 3 0 no 0.006 0 0
1 21 HIS QB 73 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.080 0 0
1 22 PHE QB 4 no 100.0 100.0 0.905 0.905 0.000 16 2 no 0.027 0 0
1 23 GLU QG 41 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 24 ILE QG 28 no 100.0 100.0 3.385 3.385 0.000 6 0 no 0.025 0 0
1 25 GLU QB 16 no 100.0 99.8 5.064 5.075 0.011 8 0 no 0.114 0 0
1 25 GLU QG 72 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 26 LEU QB 2 no 100.0 100.0 2.309 2.310 0.000 16 0 no 0.033 0 0
1 26 LEU QD 71 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 27 SER QB 70 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 28 GLU QB 69 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 28 GLU QG 68 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.010 0 0
1 29 PRO QB 40 no 100.0 98.7 0.282 0.286 0.004 4 0 no 0.269 0 0
1 29 PRO QD 67 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 30 ASP QB 66 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 31 VAL QG 27 no 100.0 0.0 0.000 0.004 0.004 6 0 no 0.187 0 0
1 33 GLY QA 15 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.028 0 0
1 37 LEU QB 31 no 100.0 100.0 0.282 0.282 0.000 5 0 no 0.000 0 0
1 37 LEU QD 65 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 38 LYS QB 39 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.014 0 0
1 40 GLN QB 64 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 41 PRO QB 63 no 100.0 100.0 0.925 0.925 0.000 2 0 no 0.005 0 0
1 42 LEU QB 62 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.016 0 0
1 45 SER QB 61 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 46 PRO QD 30 no 100.0 100.0 2.237 2.237 0.000 5 0 no 0.018 0 0
1 47 ASP QB 60 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 48 CYS QB 12 no 100.0 100.0 1.297 1.297 0.000 9 0 no 0.014 0 0
1 49 GLU QB 20 no 100.0 100.0 4.028 4.028 0.000 7 0 no 0.030 0 0
1 49 GLU QG 38 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 50 ILE QG 10 no 100.0 100.0 0.996 0.996 0.000 11 2 no 0.006 0 0
1 51 ILE QG 59 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 52 GLU QB 58 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 52 GLU QG 37 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.036 0 0
1 53 ASP QB 26 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.091 0 0
1 55 LYS QB 57 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 55 LYS QD 36 no 100.0 0.0 0.000 0.002 0.002 4 0 no 0.105 0 0
1 55 LYS QG 56 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.014 0 0
1 56 LYS QB 55 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 57 HIS QB 3 no 100.0 99.9 0.439 0.439 0.000 16 1 no 0.036 0 0
1 58 ILE QG 14 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 59 LEU QB 6 no 100.0 100.0 1.154 1.154 0.000 14 4 no 0.027 0 0
1 59 LEU QD 1 no 100.0 100.0 14.704 14.705 0.001 25 3 no 0.057 0 0
1 60 ILE QG 25 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.033 0 0
1 61 LEU QB 24 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.006 0 0
1 61 LEU QD 54 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 62 HIS QB 53 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 64 CYS QB 19 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.053 0 0
1 65 GLN QB 52 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.133 0 0
1 68 MET QB 51 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.118 0 0
1 70 GLY QA 50 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.038 0 0
1 71 GLU QB 49 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 71 GLU QG 23 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 72 VAL QG 9 no 0.0 0.0 0.000 0.001 0.001 12 0 no 0.072 0 0
1 73 SER QB 35 no 0.0 0.0 0.000 0.000 0.000 4 0 no 0.030 0 0
1 74 PHE QB 7 no 100.0 100.0 2.114 2.115 0.000 13 2 no 0.041 0 0
1 80 LYS QB 48 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 81 SER QB 44 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.002 0 0
1 84 ASN QB 34 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.169 0 0
1 85 LEU QB 33 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.043 0 0
1 85 LEU QD 11 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.019 0 0
1 86 LYS QB 22 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 87 VAL QG 18 no 0.0 0.0 0.000 0.000 0.000 8 4 no 0.053 0 0
1 88 LYS QB 8 no 100.0 99.9 1.184 1.185 0.001 12 0 no 0.053 0 0
1 89 GLU QB 47 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.012 0 0
1 89 GLU QG 32 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 90 LEU QD 21 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.018 0 0
1 91 LEU QB 46 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
stop_
save_
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