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 |
|
|
414892 |
2d7n   |
10329 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2d7n
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 100
_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 0.002
_Stereo_assign_list.Total_e_high_states 261.542
_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 8 LEU QB 28 no 100.0 100.0 0.917 0.917 0.000 16 12 no 0.008 0 0
1 8 LEU QD 5 no 100.0 100.0 19.021 19.021 0.000 30 9 no 0.010 0 0
1 9 ARG QB 21 no 100.0 100.0 3.149 3.149 0.000 18 9 no 0.000 0 0
1 9 ARG QD 78 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.005 0 0
1 9 ARG QG 49 no 100.0 100.0 0.735 0.735 0.000 12 5 no 0.000 0 0
1 10 PRO QB 76 no 100.0 100.0 0.653 0.653 0.000 6 2 no 0.003 0 0
1 10 PRO QD 57 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.004 0 0
1 11 PHE QB 48 no 100.0 100.0 0.825 0.825 0.000 12 4 no 0.000 0 0
1 12 ASN QB 63 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 12 ASN QD 98 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 13 LEU QB 34 no 100.0 100.0 1.438 1.438 0.000 14 2 no 0.005 0 0
1 13 LEU QD 59 no 100.0 100.0 2.827 2.827 0.000 9 4 no 0.000 0 0
1 14 VAL QG 25 no 100.0 100.0 16.120 16.120 0.000 16 3 no 0.000 0 0
1 15 ILE QG 27 no 100.0 100.0 0.662 0.662 0.000 16 8 no 0.008 0 0
1 16 PRO QD 56 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.000 0 0
1 16 PRO QG 97 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 17 PHE QB 19 no 100.0 100.0 0.691 0.691 0.000 18 5 no 0.004 0 0
1 19 VAL QG 14 no 100.0 100.0 13.019 13.019 0.000 20 4 no 0.004 0 0
1 20 GLN QB 86 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 20 GLN QE 96 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 20 GLN QG 85 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 21 LYS QB 95 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.019 0 0
1 21 LYS QG 94 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 22 GLY QA 47 no 100.0 100.0 0.998 0.998 0.000 12 4 no 0.002 0 0
1 23 GLU QB 75 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.000 0 0
1 23 GLU QG 62 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.007 0 0
1 24 LEU QB 13 no 100.0 100.0 2.275 2.275 0.000 20 4 no 0.004 0 0
1 24 LEU QD 8 no 100.0 100.0 15.730 15.730 0.000 26 8 no 0.004 0 0
1 26 GLY QA 17 no 100.0 100.0 0.628 0.628 0.000 18 1 no 0.003 0 0
1 27 GLU QG 38 no 100.0 100.0 0.441 0.441 0.000 13 1 no 0.001 0 0
1 28 VAL QG 1 no 100.0 100.0 34.767 34.767 0.000 45 12 no 0.003 0 0
1 29 ARG QB 52 no 100.0 0.0 0.000 0.000 0.000 10 2 no 0.000 0 0
1 30 MET QB 33 no 100.0 100.0 1.340 1.340 0.000 14 2 no 0.000 0 0
1 31 PRO QB 88 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
1 31 PRO QD 35 no 100.0 100.0 2.965 2.965 0.000 14 4 no 0.002 0 0
1 31 PRO QG 41 no 100.0 100.0 5.482 5.482 0.000 13 5 no 0.002 0 0
1 32 SER QB 84 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 33 GLY QA 100 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 34 LYS QB 51 no 100.0 100.0 0.714 0.714 0.000 10 2 no 0.000 0 0
1 34 LYS QD 87 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
1 34 LYS QG 45 no 100.0 100.0 0.460 0.460 0.000 12 2 no 0.009 0 0
1 37 ARG QB 42 no 100.0 100.0 0.374 0.374 0.000 13 6 no 0.005 0 0
1 37 ARG QD 77 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.005 0 0
1 37 ARG QG 55 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.000 0 0
1 38 PRO QB 23 no 100.0 99.9 2.013 2.015 0.002 17 8 no 0.050 0 0
1 38 PRO QD 11 no 100.0 100.0 2.261 2.261 0.000 23 10 no 0.000 0 0
1 39 ASN QB 54 no 100.0 100.0 1.057 1.057 0.000 10 4 no 0.008 0 0
1 40 ILE QG 74 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.001 0 0
1 42 ASP QB 73 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.000 0 0
1 43 ASN QB 44 no 100.0 100.0 0.465 0.465 0.000 12 2 no 0.001 0 0
1 43 ASN QD 7 no 100.0 100.0 3.809 3.809 0.000 26 5 no 0.001 0 0
1 44 LYS QB 83 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.006 0 0
1 44 LYS QD 82 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 44 LYS QG 81 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 45 ASP QB 80 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 46 GLY QA 67 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 48 ILE QG 10 no 100.0 100.0 2.103 2.103 0.000 23 6 no 0.006 0 0
1 50 VAL QG 2 no 100.0 100.0 36.716 36.716 0.000 33 7 no 0.003 0 0
1 51 ARG QB 40 no 100.0 100.0 0.503 0.503 0.000 13 4 no 0.004 0 0
1 52 TYR QB 6 no 100.0 100.0 2.320 2.320 0.000 27 10 no 0.006 0 0
1 54 PRO QB 16 no 100.0 100.0 1.389 1.389 0.000 19 9 no 0.008 0 0
1 54 PRO QD 46 no 100.0 99.9 0.566 0.567 0.000 12 3 no 0.034 0 0
1 54 PRO QG 15 no 100.0 100.0 4.048 4.048 0.000 20 9 no 0.003 0 0
1 56 GLU QB 72 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.000 0 0
1 57 LYS QE 93 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 57 LYS QG 66 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 58 GLY QA 20 no 100.0 100.0 4.657 4.657 0.000 18 9 no 0.002 0 0
1 59 LEU QB 36 no 100.0 100.0 1.011 1.011 0.000 14 6 no 0.003 0 0
1 59 LEU QD 12 no 100.0 100.0 15.599 15.599 0.000 22 8 no 0.002 0 0
1 60 HIS QB 71 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.000 0 0
1 61 GLN QB 39 no 100.0 100.0 2.238 2.238 0.000 13 2 no 0.000 0 0
1 62 MET QB 32 no 100.0 0.0 0.000 0.000 0.000 14 2 no 0.004 0 0
1 62 MET QG 4 no 100.0 100.0 1.418 1.418 0.000 31 12 no 0.000 0 0
1 63 GLY QA 30 no 100.0 100.0 1.280 1.280 0.000 15 4 no 0.005 0 0
1 64 ILE QG 53 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.000 0 0
1 65 LYS QB 43 no 100.0 100.0 2.993 2.993 0.000 12 2 no 0.000 0 0
1 65 LYS QD 58 no 100.0 0.0 0.000 0.000 0.000 10 6 no 0.000 0 0
1 65 LYS QE 89 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 65 LYS QG 22 no 100.0 100.0 3.299 3.299 0.000 17 4 no 0.007 0 0
1 66 TYR QB 31 no 100.0 100.0 1.015 1.015 0.000 14 2 no 0.000 0 0
1 67 ASP QB 29 no 100.0 100.0 1.751 1.751 0.000 15 3 no 0.002 0 0
1 68 GLY QA 60 no 100.0 100.0 0.285 0.285 0.000 9 5 no 0.000 0 0
1 69 ASN QD 79 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 70 HIS QB 61 no 100.0 100.0 3.068 3.068 0.000 8 0 no 0.000 0 0
1 71 ILE QG 26 no 100.0 100.0 0.728 0.728 0.000 16 4 no 0.004 0 0
1 72 PRO QB 92 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 72 PRO QD 37 no 100.0 100.0 0.579 0.579 0.000 13 1 no 0.014 0 0
1 72 PRO QG 70 no 100.0 100.0 0.903 0.903 0.000 6 2 no 0.004 0 0
1 74 SER QB 24 no 100.0 100.0 1.855 1.855 0.000 16 3 no 0.041 0 0
1 75 PRO QB 50 no 100.0 100.0 2.825 2.825 0.000 11 4 no 0.018 0 0
1 76 LEU QB 69 no 100.0 100.0 1.486 1.486 0.000 6 2 no 0.016 0 0
1 76 LEU QD 9 no 100.0 100.0 8.472 8.472 0.000 23 6 no 0.000 0 0
1 77 GLN QE 99 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 77 GLN QG 65 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.005 0 0
1 79 TYR QB 68 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.000 0 0
1 80 VAL QG 3 no 100.0 100.0 20.816 20.816 0.000 32 11 no 0.000 0 0
1 81 ASP QB 64 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.002 0 0
1 83 ILE QG 18 no 100.0 100.0 1.353 1.353 0.000 18 5 no 0.002 0 0
1 84 ASN QD 91 no 100.0 100.0 0.428 0.428 0.000 2 0 no 0.000 0 0
1 86 ARG QB 90 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
stop_
save_
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