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 |
|
|
517350 |
2le4   |
17691 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2le4
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 81
_Stereo_assign_list.Swap_count 0
_Stereo_assign_list.Swap_percentage 0.0
_Stereo_assign_list.Deassign_count 8
_Stereo_assign_list.Deassign_percentage 9.9
_Stereo_assign_list.Model_count 20
_Stereo_assign_list.Total_e_low_states 7.472
_Stereo_assign_list.Total_e_high_states 38.244
_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 ARG QB 79 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 5 LYS QE 78 no 0.0 0.0 0.000 0.002 0.002 2 0 no 0.138 0 0
1 5 LYS QG 77 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 6 ARG QB 53 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 6 ARG QD 76 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 7 PRO QD 52 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 8 MET QG 80 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 9 ASN QB 26 no 100.0 0.0 0.000 0.008 0.008 6 2 no 0.047 0 0
1 9 ASN QD 2 no 100.0 96.1 2.729 2.840 0.111 26 4 yes 1.093 1 2
1 12 MET QB 75 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 12 MET QG 39 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 13 VAL QG 4 no 0.0 0.0 0.000 0.682 0.682 24 12 yes 1.757 4 8
1 15 SER QB 19 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
1 17 GLY QA 51 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.037 0 0
1 18 GLN QB 16 no 100.0 0.0 0.000 0.000 0.000 10 8 no 0.076 0 0
1 18 GLN QE 5 no 100.0 0.0 0.000 0.001 0.001 24 20 no 0.092 0 0
1 18 GLN QG 10 no 100.0 0.0 0.000 0.004 0.004 12 8 no 0.119 0 0
1 20 ARG QB 18 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.054 0 0
1 21 LYS QB 74 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 21 LYS QD 50 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.034 0 0
1 21 LYS QE 49 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 22 MET QB 17 no 100.0 0.0 0.000 0.019 0.019 8 4 no 0.000 0 0
1 25 GLU QB 54 no 100.0 99.9 3.390 3.394 0.004 3 0 no 0.111 0 0
1 25 GLU QG 73 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.006 0 0
1 26 ASN QB 72 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 26 ASN QD 7 no 100.0 90.6 1.582 1.746 0.163 14 0 yes 1.037 1 4
1 27 PRO QD 38 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 28 LYS QG 37 no 100.0 0.0 0.000 0.826 0.826 4 0 yes 1.110 12 15
1 29 MET QG 25 no 100.0 0.0 0.000 0.001 0.001 6 0 no 0.098 0 0
1 31 ASN QD 36 no 35.0 97.9 0.183 0.187 0.004 4 0 no 0.154 0 0
1 33 GLU QG 35 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 35 SER QB 71 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 36 LYS QB 70 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.103 0 0
1 36 LYS QG 69 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 37 ARG QB 68 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 38 LEU QB 67 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 38 LEU QD 1 no 100.0 0.0 0.000 0.185 0.185 38 24 yes 1.087 3 4
1 39 GLY QA 24 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 41 GLU QG 8 no 100.0 0.0 0.000 0.000 0.000 12 4 no 0.005 0 0
1 42 TRP QB 34 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.011 0 0
1 43 LYS QB 48 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 43 LYS QD 66 no 100.0 0.0 0.000 0.029 0.029 2 0 no 0.253 0 0
1 43 LYS QG 65 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 44 LEU QB 64 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 44 LEU QD 14 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.000 0 0
1 45 LEU QB 63 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 45 LEU QD 3 no 100.0 0.0 0.000 0.000 0.000 26 12 no 0.000 0 0
1 47 GLU QB 33 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 47 GLU QG 62 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 49 GLU QB 47 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 49 GLU QG 46 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 50 LYS QB 9 no 100.0 0.0 0.000 0.000 0.000 12 8 no 0.047 0 0
1 50 LYS QD 45 no 100.0 0.0 0.000 0.003 0.003 4 4 no 0.158 0 0
1 50 LYS QE 44 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 50 LYS QG 6 no 100.0 0.0 0.000 0.000 0.000 16 8 no 0.061 0 0
1 51 ARG QB 43 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 52 PRO QD 42 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 53 PHE QB 27 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 53 PHE QD 12 no 85.0 76.1 10.224 13.437 3.214 11 2 yes 4.107 9 12
1 53 PHE QE 29 no 85.0 80.7 8.197 10.162 1.965 5 2 yes 2.712 8 8
1 54 ILE QG 11 no 100.0 0.0 0.000 0.003 0.003 12 12 no 0.158 0 0
1 55 ASP QB 23 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 56 GLU QB 61 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 56 GLU QG 15 no 100.0 0.0 0.000 0.000 0.000 10 8 no 0.000 0 0
1 58 LYS QD 60 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 58 LYS QE 59 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 58 LYS QG 32 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.049 0 0
1 59 ARG QB 22 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.025 0 0
1 59 ARG QD 31 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.018 0 0
1 60 LEU QB 58 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 60 LEU QD 13 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.000 0 0
1 63 LEU QB 28 no 100.0 100.0 0.644 0.644 0.000 5 0 no 0.000 0 0
1 63 LEU QD 21 no 100.0 100.0 0.102 0.102 0.000 6 0 no 0.000 0 0
1 64 HIS QB 20 no 100.0 0.0 0.000 0.001 0.001 6 0 no 0.091 0 0
1 66 LYS QB 57 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 66 LYS QE 56 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.091 0 0
1 69 PRO QB 41 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 70 ASP QB 40 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 71 TYR QB 55 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 71 TYR QE 81 no 25.0 43.5 0.015 0.035 0.020 1 0 no 0.415 0 0
1 73 TYR QD 30 no 85.0 94.3 3.705 3.929 0.224 4 0 yes 1.475 2 4
stop_
save_
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