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 |
|
|
473618 |
2jo6   |
15139 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2jo6
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 74
_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 0.001
_Stereo_assign_list.Total_e_high_states 102.027
_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 SER QB 67 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.018 0 0
1 7 TRP QB 66 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.008 0 0
1 8 LYS QB 73 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.001 0 0
1 10 ILE QG 16 no 100.0 0.0 0.000 0.000 0.000 8 2 no 0.003 0 0
1 11 CYS QB 65 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 12 LYS QB 22 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 13 ILE QG 31 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.002 0 0
1 14 ASP QB 64 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.003 0 0
1 15 ASP QB 63 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.019 0 0
1 17 LEU QB 40 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.012 0 0
1 17 LEU QD 74 no 30.0 100.0 0.005 0.005 0.000 1 0 no 0.000 0 0
1 18 PRO QG 62 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.015 0 0
1 21 GLY QA 15 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.009 0 0
1 22 VAL QG 44 no 100.0 100.0 0.255 0.255 0.000 3 0 no 0.000 0 0
1 25 LEU QD 39 no 100.0 100.0 2.054 2.054 0.000 4 0 no 0.007 0 0
1 26 LEU QB 43 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 26 LEU QD 6 no 90.0 100.0 0.965 0.966 0.000 16 5 no 0.011 0 0
1 27 GLY QA 38 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.005 0 0
1 29 GLU QB 72 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.021 0 0
1 30 GLN QE 61 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.007 0 0
1 30 GLN QG 60 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.009 0 0
1 31 VAL QG 1 no 100.0 100.0 15.114 15.114 0.000 38 15 no 0.021 0 0
1 36 PRO QB 26 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.011 0 0
1 36 PRO QD 12 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.014 0 0
1 36 PRO QG 59 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 37 TYR QB 58 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 39 SER QB 57 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 42 VAL QG 23 no 100.0 100.0 1.018 1.018 0.000 6 1 no 0.000 0 0
1 43 PHE QB 30 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.005 0 0
1 46 SER QB 21 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.002 0 0
1 47 ASN QB 56 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.009 0 0
1 49 ASP QB 55 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.005 0 0
1 50 PRO QG 71 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 55 SER QB 54 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.008 0 0
1 56 VAL QG 70 no 95.0 100.0 1.735 1.735 0.000 2 2 no 0.009 0 0
1 57 LEU QD 18 no 100.0 100.0 0.482 0.482 0.000 7 2 no 0.006 0 0
1 60 GLY QA 53 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 61 LEU QD 52 no 100.0 100.0 3.232 3.232 0.000 2 0 no 0.005 0 0
1 64 GLU QG 20 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.017 0 0
1 65 HIS QB 37 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.003 0 0
1 68 GLU QB 51 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.002 0 0
1 68 GLU QG 50 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.005 0 0
1 69 LEU QB 69 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 69 LEU QD 11 no 100.0 100.0 6.720 6.720 0.000 12 2 no 0.011 0 0
1 71 VAL QG 13 no 100.0 100.0 9.420 9.420 0.000 10 2 no 0.004 0 0
1 75 LEU QD 42 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.009 0 0
1 76 LYS QB 36 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.010 0 0
1 76 LYS QG 35 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.010 0 0
1 81 ARG QB 49 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.001 0 0
1 81 ARG QD 48 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.001 0 0
1 81 ARG QG 34 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 82 LEU QD 2 no 100.0 100.0 4.309 4.309 0.000 32 8 no 0.007 0 0
1 85 GLY QA 41 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
1 86 LEU QD 7 no 100.0 100.0 10.398 10.398 0.000 15 0 no 0.010 0 0
1 94 SER QB 47 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 95 VAL QG 8 no 100.0 100.0 6.922 6.922 0.000 15 6 no 0.007 0 0
1 96 LYS QB 46 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.012 0 0
1 96 LYS QG 45 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.007 0 0
1 97 HIS QB 33 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.013 0 0
1 98 TYR QB 29 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.001 0 0
1 99 GLU QB 17 no 0.0 0.0 0.000 0.000 0.000 8 4 no 0.009 0 0
1 102 VAL QG 3 no 100.0 100.0 9.079 9.079 0.000 21 5 no 0.007 0 0
1 103 LYS QB 25 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.023 0 0
1 103 LYS QD 28 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.015 0 0
1 104 ASP QB 68 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.009 0 0
1 105 GLY QA 24 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.000 0 0
1 106 VAL QG 9 no 100.0 100.0 8.374 8.374 0.000 14 4 no 0.014 0 0
1 107 VAL QG 4 no 100.0 100.0 14.420 14.420 0.000 19 4 no 0.000 0 0
1 108 GLN QB 32 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.003 0 0
1 108 GLN QE 10 no 40.0 99.3 0.013 0.013 0.000 13 8 no 0.015 0 0
1 109 LEU QD 5 no 100.0 100.0 7.510 7.510 0.000 19 6 no 0.006 0 0
1 110 ARG QB 27 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.009 0 0
1 110 ARG QD 19 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.013 0 0
1 111 GLY QA 14 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.017 0 0
stop_
save_
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