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 |
|
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420020 |
2ee6   |
10146 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2ee6
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 93
_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 198.894
_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 GLY QA 93 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 10 GLY QA 65 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 12 HIS QB 47 no 100.0 0.0 0.000 0.000 0.000 10 6 no 0.002 0 0
1 13 LYS QB 44 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.003 0 0
1 13 LYS QD 92 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.001 0 0
1 13 LYS QE 20 no 100.0 100.0 1.337 1.337 0.000 14 8 no 0.000 0 0
1 13 LYS QG 43 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.000 0 0
1 14 VAL QG 9 no 100.0 100.0 3.975 3.975 0.000 21 2 no 0.000 0 0
1 15 ARG QD 91 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 20 GLY QA 90 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 21 LEU QB 70 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 21 LEU QD 2 no 100.0 100.0 17.231 17.231 0.000 34 8 no 0.005 0 0
1 22 GLU QB 89 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 22 GLU QG 52 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.045 0 0
1 23 ARG QG 42 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.043 0 0
1 24 GLY QA 46 no 100.0 0.0 0.000 0.000 0.000 10 6 no 0.000 0 0
1 25 GLU QB 14 no 100.0 100.0 2.750 2.750 0.000 15 5 no 0.002 0 0
1 27 GLY QA 80 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.001 0 0
1 28 VAL QG 10 no 100.0 100.0 7.546 7.546 0.000 20 11 no 0.003 0 0
1 29 PRO QB 67 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.000 0 0
1 29 PRO QD 41 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.000 0 0
1 29 PRO QG 59 no 100.0 100.0 0.896 0.896 0.000 7 3 no 0.005 0 0
1 34 ILE QG 56 no 100.0 100.0 0.649 0.649 0.000 7 1 no 0.000 0 0
1 40 GLY QA 88 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 42 GLY QA 79 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 43 GLY QA 82 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
1 44 LEU QB 24 no 100.0 100.0 1.112 1.112 0.000 13 5 no 0.000 0 0
1 44 LEU QD 11 no 100.0 100.0 13.972 13.972 0.000 17 5 no 0.001 0 0
1 46 ILE QG 66 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.000 0 0
1 48 VAL QG 3 no 100.0 100.0 19.357 19.357 0.000 30 7 no 0.002 0 0
1 49 GLU QB 87 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 49 GLU QG 51 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 50 GLY QA 18 no 100.0 100.0 0.410 0.410 0.000 14 6 no 0.000 0 0
1 51 PRO QB 86 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 51 PRO QD 31 no 100.0 0.0 0.000 0.000 0.000 12 4 no 0.000 0 0
1 51 PRO QG 25 no 100.0 100.0 1.770 1.770 0.000 13 6 no 0.003 0 0
1 52 SER QB 34 no 100.0 0.0 0.000 0.000 0.000 12 6 no 0.000 0 0
1 53 LYS QG 64 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 55 GLU QB 26 no 100.0 0.0 0.000 0.000 0.000 12 0 no 0.000 0 0
1 55 GLU QG 63 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 56 ILE QG 36 no 100.0 100.0 0.851 0.851 0.000 11 2 no 0.000 0 0
1 58 PHE QB 78 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 60 ASP QB 77 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 62 LYS QD 85 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 62 LYS QG 76 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 68 VAL QG 8 no 100.0 100.0 15.117 15.117 0.000 21 1 no 0.001 0 0
1 69 SER QB 38 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.002 0 0
1 71 ILE QG 12 no 100.0 100.0 0.509 0.509 0.000 16 3 no 0.005 0 0
1 73 GLN QB 62 no 100.0 100.0 0.677 0.677 0.000 6 0 no 0.005 0 0
1 73 GLN QE 84 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 73 GLN QG 61 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.001 0 0
1 74 GLU QB 33 no 100.0 100.0 0.642 0.642 0.000 12 6 no 0.000 0 0
1 74 GLU QG 54 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
1 75 PRO QB 13 no 100.0 100.0 1.303 1.303 0.000 15 4 no 0.000 0 0
1 75 PRO QD 30 no 100.0 100.0 1.743 1.743 0.000 12 4 no 0.000 0 0
1 75 PRO QG 37 no 100.0 100.0 1.999 1.999 0.000 10 0 no 0.001 0 0
1 76 GLY QA 17 no 100.0 100.0 0.512 0.512 0.000 14 6 no 0.004 0 0
1 77 ASN QB 35 no 100.0 0.0 0.000 0.000 0.000 12 8 no 0.002 0 0
1 77 ASN QD 48 no 100.0 0.0 0.000 0.000 0.000 10 8 no 0.003 0 0
1 78 TYR QB 23 no 100.0 100.0 2.220 2.220 0.000 13 5 no 0.005 0 0
1 79 GLU QB 53 no 100.0 100.0 0.598 0.598 0.000 8 2 no 0.000 0 0
1 79 GLU QG 19 no 100.0 100.0 2.960 2.960 0.000 14 8 no 0.002 0 0
1 80 VAL QG 4 no 100.0 100.0 15.028 15.028 0.000 29 8 no 0.001 0 0
1 81 SER QB 40 no 100.0 0.0 0.000 0.000 0.000 10 2 no 0.008 0 0
1 82 ILE QG 29 no 100.0 100.0 2.990 2.990 0.000 12 4 no 0.000 0 0
1 83 LYS QB 15 no 100.0 100.0 1.727 1.727 0.000 14 2 no 0.012 0 0
1 83 LYS QD 39 no 100.0 100.0 1.489 1.489 0.000 10 2 no 0.002 0 0
1 83 LYS QG 50 no 100.0 100.0 3.138 3.138 0.000 8 0 no 0.000 0 0
1 84 PHE QB 28 no 100.0 0.0 0.000 0.000 0.000 12 4 no 0.001 0 0
1 85 ASN QB 69 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.010 0 0
1 85 ASN QD 68 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.010 0 0
1 86 ASP QB 75 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 87 GLU QB 55 no 100.0 100.0 0.407 0.407 0.000 7 0 no 0.021 0 0
1 87 GLU QG 49 no 100.0 100.0 0.625 0.625 0.000 8 0 no 0.000 0 0
1 88 HIS QB 74 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 90 PRO QB 58 no 100.0 100.0 1.565 1.565 0.000 7 2 no 0.003 0 0
1 90 PRO QD 27 no 100.0 100.0 0.562 0.562 0.000 12 2 no 0.000 0 0
1 90 PRO QG 57 no 100.0 100.0 0.385 0.385 0.000 7 2 no 0.002 0 0
1 91 GLU QB 60 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 91 GLU QG 73 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.004 0 0
1 92 SER QB 7 no 100.0 100.0 2.789 2.789 0.000 21 0 no 0.027 0 0
1 93 PRO QB 16 no 100.0 100.0 3.476 3.476 0.000 14 5 no 0.026 0 0
1 95 LEU QB 32 no 100.0 100.0 3.121 3.121 0.000 12 6 no 0.006 0 0
1 95 LEU QD 5 no 100.0 100.0 14.328 14.328 0.000 29 17 no 0.007 0 0
1 96 VAL QG 6 no 100.0 100.0 20.432 20.432 0.000 28 8 no 0.016 0 0
1 97 PRO QB 71 no 100.0 100.0 0.638 0.638 0.000 5 0 no 0.000 0 0
1 97 PRO QD 81 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.016 0 0
1 97 PRO QG 45 no 100.0 0.0 0.000 0.000 0.000 10 6 no 0.003 0 0
1 98 VAL QG 1 no 100.0 100.0 23.672 23.672 0.000 36 8 no 0.000 0 0
1 99 ILE QG 21 no 100.0 100.0 0.945 0.945 0.000 13 0 no 0.000 0 0
1 101 PRO QB 83 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 101 PRO QD 22 no 100.0 100.0 1.441 1.441 0.000 13 2 no 0.022 0 0
1 102 SER QB 72 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
stop_
save_
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