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 |
|
|
448903 |
2oa4   |
7371 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2oa4
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 78
_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 0.147
_Stereo_assign_list.Total_e_high_states 73.223
_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 5 ARG QB 78 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 7 VAL QG 21 no 100.0 99.8 2.660 2.666 0.006 8 0 no 0.186 0 0
1 8 GLU QB 76 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 9 GLY QA 46 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 10 PRO QB 44 no 100.0 0.0 0.000 0.004 0.004 4 0 no 0.240 0 0
1 10 PRO QD 32 no 100.0 0.0 0.000 0.003 0.003 6 4 no 0.146 0 0
1 11 ARG QB 75 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 13 VAL QG 5 no 100.0 99.9 7.322 7.331 0.009 21 2 no 0.141 0 0
1 15 LEU QB 23 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.006 0 0
1 15 LEU QD 4 no 100.0 99.8 1.613 1.617 0.004 22 4 no 0.149 0 0
1 16 PRO QB 74 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 16 PRO QD 19 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.006 0 0
1 18 GLY QA 43 no 0.0 0.0 0.000 0.008 0.008 4 0 no 0.263 0 0
1 19 SER QB 73 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 21 MET QB 72 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 21 MET QG 29 no 100.0 0.0 0.000 0.003 0.003 6 0 no 0.104 0 0
1 23 ARG QB 71 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 26 LEU QB 70 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 26 LEU QD 9 no 100.0 100.0 4.812 4.813 0.001 17 6 no 0.067 0 0
1 27 PRO QB 42 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.040 0 0
1 27 PRO QD 20 no 100.0 96.2 0.000 0.000 0.000 9 5 no 0.039 0 0
1 27 PRO QG 14 no 100.0 57.9 0.007 0.011 0.005 13 3 no 0.118 0 0
1 28 PRO QB 69 no 100.0 0.0 0.000 0.002 0.002 2 0 no 0.102 0 0
1 28 PRO QD 68 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.013 0 0
1 28 PRO QG 67 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 34 TRP QB 66 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 35 VAL QG 10 no 100.0 100.0 5.645 5.646 0.001 16 2 no 0.048 0 0
1 38 ARG QD 25 no 100.0 0.0 0.000 0.002 0.002 7 2 no 0.130 0 0
1 39 LYS QB 41 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.013 0 0
1 39 LYS QD 65 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.025 0 0
1 39 LYS QE 64 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.040 0 0
1 39 LYS QG 63 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.051 0 0
1 42 VAL QG 3 no 100.0 99.8 5.472 5.485 0.013 24 8 no 0.138 0 0
1 43 VAL QG 1 no 100.0 99.7 3.345 3.353 0.009 30 6 no 0.140 0 0
1 44 ARG QB 62 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 44 ARG QD 31 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.048 0 0
1 44 ARG QG 61 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 45 GLY QA 15 no 100.0 0.0 0.000 0.001 0.001 12 4 no 0.067 0 0
1 46 VAL QG 11 no 100.0 99.9 3.616 3.620 0.004 16 3 no 0.157 0 0
1 48 TYR QB 60 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 49 GLY QA 59 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 50 LEU QB 40 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 50 LEU QD 17 no 35.0 98.7 0.126 0.128 0.002 11 1 no 0.105 0 0
1 51 ILE QG 28 no 0.0 0.0 0.000 0.002 0.002 6 0 no 0.089 0 0
1 53 LEU QB 58 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 53 LEU QD 6 no 100.0 99.9 8.897 8.903 0.006 21 7 no 0.157 0 0
1 55 GLU QB 27 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.037 0 0
1 57 LYS QB 57 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 57 LYS QE 39 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.059 0 0
1 57 LYS QG 77 no 100.0 0.0 0.000 0.002 0.002 2 2 no 0.110 0 0
1 58 GLN QE 56 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.056 0 0
1 60 TYR QB 22 no 100.0 100.0 0.008 0.008 0.000 8 2 no 0.149 0 0
1 62 LEU QD 2 no 100.0 99.6 4.281 4.300 0.019 27 8 no 0.184 0 0
1 63 SER QB 38 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.013 0 0
1 65 GLU QB 55 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 65 GLU QG 54 no 0.0 0.0 0.000 0.002 0.002 2 0 no 0.106 0 0
1 66 GLU QB 37 no 100.0 0.0 0.000 0.004 0.004 4 0 no 0.106 0 0
1 66 GLU QG 30 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.067 0 0
1 67 PHE QB 45 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.033 0 0
1 68 ASN QB 36 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.024 0 0
1 68 ASN QD 35 no 100.0 0.0 0.000 0.002 0.002 4 0 no 0.121 0 0
1 70 TRP QB 24 no 100.0 0.0 0.000 0.000 0.000 8 6 no 0.000 0 0
1 71 VAL QG 7 no 100.0 100.0 6.014 6.014 0.000 18 4 no 0.039 0 0
1 74 LEU QB 53 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 74 LEU QD 13 no 100.0 99.7 2.018 2.024 0.006 14 0 no 0.109 0 0
1 77 HIS QB 52 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 79 LYS QB 51 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 80 ASP QB 34 no 0.0 0.0 0.000 0.002 0.002 4 0 no 0.188 0 0
1 82 LEU QB 50 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 82 LEU QD 49 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.043 0 0
1 84 VAL QG 8 no 100.0 100.0 8.252 8.254 0.002 17 0 no 0.090 0 0
1 87 LEU QD 12 no 100.0 99.9 2.733 2.735 0.002 15 5 no 0.065 0 0
1 88 LYS QG 48 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.062 0 0
1 90 TYR QB 16 no 100.0 0.0 0.000 0.004 0.004 12 6 no 0.126 0 0
1 93 LEU QB 26 no 100.0 0.0 0.000 0.008 0.008 6 0 no 0.174 0 0
1 93 LEU QD 33 no 100.0 100.0 3.077 3.078 0.001 4 0 no 0.085 0 0
1 94 LEU QB 47 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 94 LEU QD 18 no 100.0 99.8 3.182 3.189 0.007 11 2 no 0.139 0 0
stop_
save_
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