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 |
|
|
498860 |
2jsp   |
15373 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2jsp
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 61
_Stereo_assign_list.Swap_count 1
_Stereo_assign_list.Swap_percentage 1.6
_Stereo_assign_list.Deassign_count 9
_Stereo_assign_list.Deassign_percentage 14.8
_Stereo_assign_list.Model_count 20
_Stereo_assign_list.Total_e_low_states 11.634
_Stereo_assign_list.Total_e_high_states 19.931
_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 9 PRO QB 54 no 100.0 0.0 0.000 0.387 0.387 4 0 yes 1.092 1 12
1 9 PRO QD 44 no 100.0 0.0 0.000 0.440 0.440 6 4 no 0.068 0 0
1 11 VAL QG 56 no 100.0 0.0 0.000 0.001 0.001 4 4 no 0.000 0 0
1 12 SER QB 41 no 100.0 0.0 0.000 0.005 0.005 6 0 no 0.084 0 0
1 13 VAL QG 43 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 16 SER QB 7 no 95.0 0.0 0.000 2.524 2.524 16 12 yes 2.028 19 30
1 18 GLN QB 27 no 90.0 0.0 0.000 0.312 0.312 8 0 no 0.782 0 7
1 18 GLN QG 26 no 15.0 0.0 0.000 1.538 1.538 8 0 yes 1.140 12 42
1 20 ASP QB 53 no 100.0 0.0 0.000 0.014 0.014 4 0 no 0.452 0 0
1 21 HIS QB 42 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 22 ILE QG 11 no 100.0 0.0 0.000 0.303 0.303 12 4 yes 0.750 0 11
1 23 VAL QG 4 no 100.0 0.0 0.000 0.000 0.000 20 12 no 0.000 0 0
1 24 CYS QB 2 no 100.0 76.3 0.426 0.558 0.132 21 0 no 0.526 0 1
1 25 LEU QB 40 no 100.0 0.0 0.000 0.005 0.005 6 0 no 0.099 0 0
1 26 GLU QB 39 no 100.0 0.0 0.000 0.006 0.006 6 0 no 0.220 0 0
1 27 CYS QB 38 no 100.0 0.0 0.000 0.002 0.002 6 0 no 0.085 0 0
1 28 GLY QA 24 no 100.0 0.0 0.000 0.440 0.440 10 8 yes 0.704 0 16
1 29 GLY QA 23 no 100.0 0.0 0.000 0.013 0.013 10 4 no 0.166 0 0
1 30 SER QB 3 no 100.0 0.0 0.000 0.060 0.060 20 12 no 0.450 0 0
1 31 PHE QB 22 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.000 0 0
1 34 LEU QB 5 no 0.0 0.0 0.000 0.046 0.046 18 8 no 0.507 0 1
1 34 LEU QD 31 no 100.0 0.0 0.000 0.000 0.000 8 8 no 0.000 0 0
1 37 HIS QB 30 no 100.0 0.0 0.000 0.041 0.041 8 4 no 0.437 0 0
1 38 LEU QB 52 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 38 LEU QD 14 no 100.0 0.0 0.000 0.000 0.000 12 12 no 0.000 0 0
1 41 HIS QB 51 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 42 HIS QB 29 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
1 43 SER QB 37 no 100.0 27.0 0.100 0.371 0.271 6 0 yes 0.553 0 17
1 44 MET QB 9 no 100.0 97.6 3.053 3.126 0.074 13 0 no 0.442 0 0
1 44 MET QG 21 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.000 0 0
1 46 PRO QB 50 no 100.0 0.0 0.000 0.031 0.031 4 0 no 0.250 0 0
1 46 PRO QD 49 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 46 PRO QG 20 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.000 0 0
1 47 GLU QB 25 no 90.0 0.0 0.000 0.427 0.427 8 0 no 0.648 0 8
1 47 GLU QG 48 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.101 0 0
1 48 GLU QB 36 no 0.0 0.0 0.000 0.008 0.008 6 0 no 0.280 0 0
1 49 TYR QB 6 no 100.0 0.0 0.000 0.001 0.001 16 4 no 0.110 0 0
1 50 ARG QB 19 no 100.0 75.0 0.465 0.620 0.155 10 4 no 0.564 0 3
1 50 ARG QG 45 no 100.0 0.0 0.000 0.000 0.000 6 6 no 0.000 0 0
1 51 GLU QG 61 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 52 LYS QB 10 no 100.0 0.0 0.000 0.032 0.032 12 4 no 0.679 0 1
1 52 LYS QD 60 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 52 LYS QE 28 no 100.0 0.0 0.000 0.030 0.030 8 4 no 0.766 0 1
1 52 LYS QG 35 no 0.0 0.0 0.000 0.202 0.202 6 0 yes 1.107 1 2
1 53 TRP QB 13 no 100.0 0.0 0.000 0.014 0.014 12 8 no 0.460 0 0
1 54 ASP QB 34 no 100.0 77.4 0.244 0.315 0.071 6 0 no 0.292 0 0
1 55 LEU QB 12 no 100.0 0.0 0.000 0.032 0.032 12 6 no 0.471 0 0
1 55 LEU QD 1 no 100.0 0.0 0.000 0.014 0.014 42 18 no 0.316 0 0
1 56 PRO QB 32 no 100.0 88.6 1.046 1.180 0.135 7 0 no 0.466 0 0
1 56 PRO QD 8 no 90.0 60.4 1.213 2.009 0.796 14 4 yes 1.151 3 24
1 58 ASP QB 16 no 100.0 99.0 0.158 0.160 0.002 10 2 no 0.078 0 0
1 59 TYR QB 47 no 100.0 0.0 0.000 0.012 0.012 4 0 no 0.244 0 0
1 60 PRO QB 33 no 100.0 66.9 1.098 1.640 0.542 6 0 yes 0.856 0 19
1 60 PRO QD 18 no 100.0 0.0 0.000 2.322 2.322 10 4 no 0.319 0 0
1 61 MET QG 55 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 62 VAL QG 17 no 100.0 0.0 0.000 0.020 0.020 10 4 no 0.406 0 0
1 64 PRO QB 59 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 64 PRO QD 58 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 64 PRO QG 46 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 66 TYR QB 15 yes 95.0 79.0 0.495 0.626 0.131 10 0 no 0.363 0 0
1 82 ARG QB 57 no 0.0 0.0 0.000 0.045 0.045 2 0 no 0.497 0 0
stop_
save_
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