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 |
|
|
525117 |
2li8   |
17883 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2li8
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 76
_Stereo_assign_list.Swap_count 3
_Stereo_assign_list.Swap_percentage 3.9
_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 1.225
_Stereo_assign_list.Total_e_high_states 40.872
_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 15 LYS QB 57 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 15 LYS QG 63 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 17 MET QB 74 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 17 MET QG 73 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 18 GLN QB 72 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 18 GLN QE 71 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 20 ARG QB 56 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 21 ARG QB 52 no 45.0 100.0 0.248 0.248 0.000 8 0 no 0.000 0 0
1 23 LYS QB 70 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 26 ARG QB 32 no 100.0 100.0 0.410 0.410 0.000 16 8 no 0.000 0 0
1 26 ARG QD 61 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 26 ARG QG 36 no 100.0 100.0 1.152 1.152 0.000 12 5 no 0.000 0 0
1 27 CYS QB 12 no 100.0 100.0 1.308 1.308 0.000 26 5 no 0.030 0 0
1 28 TYR QB 45 no 95.0 100.0 0.005 0.005 0.000 9 0 no 0.000 0 0
1 29 ASN QB 25 no 100.0 100.0 0.349 0.349 0.000 19 4 no 0.000 0 0
1 29 ASN QD 4 yes 100.0 88.5 2.967 3.351 0.384 39 23 no 0.000 0 0
1 30 CYS QB 8 no 100.0 100.0 1.163 1.163 0.000 31 17 no 0.000 0 0
1 31 GLY QA 35 no 100.0 100.0 0.211 0.211 0.000 13 7 no 0.000 0 0
1 32 GLY QA 21 no 100.0 100.0 1.189 1.189 0.000 21 9 no 0.000 0 0
1 33 LEU QB 33 no 100.0 100.0 0.433 0.433 0.000 14 8 no 0.000 0 0
1 33 LEU QD 9 no 100.0 99.9 1.262 1.263 0.001 31 19 no 0.111 0 0
1 34 ASP QB 49 no 100.0 0.0 0.000 0.000 0.000 9 6 no 0.000 0 0
1 35 HIS QB 47 no 100.0 100.0 0.459 0.459 0.000 9 3 no 0.000 0 0
1 36 HIS QB 59 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.000 0 0
1 38 LYS QB 43 no 100.0 100.0 0.149 0.149 0.000 10 0 no 0.019 0 0
1 39 GLU QG 19 no 100.0 100.0 0.155 0.155 0.000 22 5 no 0.000 0 0
1 40 CYS QB 13 no 100.0 100.0 0.392 0.392 0.000 26 6 no 0.000 0 0
1 41 LYS QG 42 no 100.0 100.0 0.471 0.471 0.000 10 0 no 0.000 0 0
1 42 LEU QB 23 no 100.0 99.9 0.121 0.121 0.000 21 17 no 0.017 0 0
1 42 LEU QD 7 no 100.0 0.0 0.000 0.000 0.000 32 21 no 0.059 0 0
1 43 PRO QB 54 no 100.0 100.0 0.457 0.457 0.000 8 8 no 0.000 0 0
1 43 PRO QD 29 no 100.0 100.0 0.360 0.360 0.000 17 12 no 0.017 0 0
1 43 PRO QG 60 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 44 PRO QB 64 no 100.0 100.0 0.505 0.505 0.000 4 1 no 0.000 0 0
1 44 PRO QD 44 no 100.0 100.0 0.053 0.053 0.000 10 6 no 0.000 0 0
1 44 PRO QG 75 no 100.0 100.0 0.040 0.040 0.000 2 1 no 0.000 0 0
1 45 GLN QB 31 no 100.0 100.0 0.795 0.795 0.000 16 8 no 0.000 0 0
1 45 GLN QE 5 yes 100.0 99.9 1.234 1.235 0.001 37 30 no 0.065 0 0
1 45 GLN QG 14 no 100.0 100.0 0.564 0.564 0.000 25 14 no 0.000 0 0
1 46 PRO QB 34 no 100.0 100.0 0.037 0.037 0.000 13 0 no 0.000 0 0
1 46 PRO QD 20 no 100.0 100.0 0.251 0.251 0.000 22 11 no 0.000 0 0
1 47 LYS QB 51 no 100.0 100.0 0.041 0.041 0.000 8 0 no 0.000 0 0
1 47 LYS QG 41 no 95.0 100.0 0.263 0.263 0.000 10 0 no 0.000 0 0
1 48 LYS QB 10 no 100.0 41.0 0.583 1.421 0.838 30 13 no 0.000 0 0
1 48 LYS QD 28 no 95.0 100.0 0.197 0.197 0.000 18 11 no 0.000 0 0
1 49 CYS QB 18 no 100.0 100.0 1.510 1.510 0.000 22 3 no 0.056 0 0
1 50 HIS QB 53 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
1 51 PHE QB 22 no 70.0 100.0 0.002 0.002 0.000 21 12 no 0.000 0 0
1 52 CYS QB 17 no 100.0 100.0 2.523 2.523 0.000 23 9 no 0.000 0 0
1 53 GLN QB 26 no 100.0 100.0 0.184 0.184 0.000 19 13 no 0.000 0 0
1 53 GLN QE 24 yes 100.0 100.0 1.920 1.920 0.000 20 9 no 0.000 0 0
1 53 GLN QG 38 no 100.0 0.0 0.000 0.000 0.000 11 8 no 0.000 0 0
1 54 SER QB 50 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 56 SER QB 69 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 57 HIS QB 48 no 100.0 100.0 0.880 0.880 0.000 9 4 no 0.005 0 0
1 58 MET QB 27 no 100.0 100.0 0.715 0.715 0.000 18 2 no 0.000 0 0
1 58 MET QG 37 no 100.0 100.0 1.586 1.586 0.000 11 1 no 0.000 0 0
1 59 VAL QG 1 no 100.0 100.0 1.899 1.899 0.000 57 17 no 0.000 0 0
1 61 SER QB 30 no 100.0 100.0 0.511 0.511 0.000 16 4 no 0.000 0 0
1 62 CYS QB 3 no 100.0 100.0 2.013 2.013 0.000 39 17 no 0.002 0 0
1 63 PRO QB 46 no 100.0 100.0 0.174 0.174 0.000 9 2 no 0.000 0 0
1 63 PRO QD 16 no 100.0 100.0 0.966 0.966 0.000 23 8 no 0.000 0 0
1 64 LEU QB 15 no 100.0 100.0 0.125 0.125 0.000 24 9 no 0.000 0 0
1 64 LEU QD 2 no 100.0 100.0 2.929 2.929 0.000 40 17 no 0.000 0 0
1 65 LYS QB 11 no 100.0 100.0 2.467 2.467 0.000 27 10 no 0.000 0 0
1 65 LYS QG 6 no 100.0 100.0 0.910 0.910 0.000 32 5 no 0.000 0 0
1 67 GLN QB 40 no 100.0 100.0 0.158 0.158 0.000 10 0 no 0.000 0 0
1 67 GLN QE 65 no 100.0 0.0 0.000 0.000 0.000 3 1 no 0.000 0 0
1 68 GLN QB 39 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.000 0 0
1 68 GLN QE 68 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 69 GLY QA 58 no 100.0 100.0 0.351 0.351 0.000 6 2 no 0.000 0 0
1 70 PRO QB 67 no 20.0 100.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 73 GLN QB 66 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 5 G Q5' 76 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
2 6 A Q5' 55 no 100.0 0.0 0.000 0.000 0.000 7 2 no 0.000 0 0
2 7 U Q5' 62 no 100.0 0.0 0.000 0.000 0.000 5 0 no 0.000 0 0
stop_
save_
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