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 |
|
|
606562 |
2nco   |
26723 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2nco
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 106
_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 0.020
_Stereo_assign_list.Total_e_high_states 90.915
_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 3 LYS QB 82 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 3 LYS QG 81 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 4 PRO QB 58 no 100.0 100.0 0.497 0.497 0.000 6 0 no 0.000 0 0
1 4 PRO QD 36 no 100.0 0.0 0.000 0.000 0.000 10 8 no 0.000 0 0
1 5 LYS QB 31 no 100.0 100.0 0.658 0.658 0.000 10 0 no 0.051 0 0
1 5 LYS QG 105 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 6 TYR QB 12 no 100.0 100.0 0.563 0.563 0.000 18 4 no 0.012 0 0
1 7 ASN QB 29 no 100.0 100.0 2.199 2.199 0.000 11 5 no 0.004 0 0
1 7 ASN QD 106 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 8 PRO QG 77 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
1 9 GLU QG 104 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 10 VAL QG 1 no 100.0 100.0 27.297 27.299 0.002 45 9 no 0.050 0 0
1 11 GLU QG 103 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 13 LYS QB 46 no 100.0 100.0 0.647 0.647 0.000 7 1 no 0.000 0 0
1 13 LYS QE 35 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.007 0 0
1 13 LYS QG 57 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 14 LEU QB 80 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 14 LEU QD 34 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.000 0 0
1 15 ASP QB 56 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.002 0 0
1 16 VAL QG 20 no 100.0 0.0 0.000 0.000 0.000 14 6 no 0.012 0 0
1 18 ARG QB 60 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 18 ARG QD 33 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.020 0 0
1 18 ARG QG 79 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 20 LEU QB 45 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.014 0 0
1 20 LEU QD 11 no 100.0 0.0 0.000 0.001 0.001 18 4 no 0.118 0 0
1 21 PHE QB 6 no 100.0 100.0 1.087 1.087 0.000 23 6 no 0.016 0 0
1 22 LYS QB 76 no 100.0 100.0 0.444 0.444 0.000 4 0 no 0.005 0 0
1 22 LYS QG 102 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.004 0 0
1 23 ARG QG 75 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 24 TYR QB 17 no 100.0 100.0 2.147 2.147 0.000 16 8 no 0.010 0 0
1 25 ASP QB 55 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 30 GLY QA 101 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.019 0 0
1 31 GLN QG 100 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 32 LEU QB 44 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
1 32 LEU QD 2 no 100.0 0.0 0.000 0.000 0.000 34 14 no 0.073 0 0
1 33 GLN QB 99 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.002 0 0
1 33 GLN QG 98 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.043 0 0
1 36 GLU QB 78 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 36 GLU QG 97 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 37 ILE QG 26 no 100.0 100.0 2.224 2.224 0.000 11 2 no 0.024 0 0
1 39 GLY QA 28 no 100.0 100.0 1.930 1.930 0.000 11 4 no 0.026 0 0
1 40 LEU QB 41 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 40 LEU QD 5 no 100.0 0.0 0.000 0.000 0.000 26 8 no 0.022 0 0
1 41 LEU QB 4 no 100.0 100.0 2.624 2.624 0.000 26 6 no 0.017 0 0
1 41 LEU QD 13 no 100.0 0.0 0.000 0.001 0.001 18 10 no 0.062 0 0
1 42 LYS QB 27 no 100.0 100.0 2.041 2.041 0.000 11 4 no 0.015 0 0
1 42 LYS QG 96 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 45 TYR QB 21 no 100.0 100.0 1.372 1.372 0.000 13 1 no 0.005 0 0
1 47 GLU QB 38 no 100.0 100.0 4.282 4.282 0.000 9 0 no 0.025 0 0
1 47 GLU QG 95 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 48 MET QB 22 no 100.0 100.0 0.714 0.714 0.000 13 2 no 0.012 0 0
1 48 MET QG 19 no 100.0 0.0 0.000 0.000 0.000 14 4 no 0.000 0 0
1 49 GLY QA 94 no 100.0 100.0 1.441 1.441 0.000 2 0 no 0.020 0 0
1 50 MET QB 15 no 100.0 100.0 0.843 0.843 0.000 16 1 no 0.020 0 0
1 50 MET QG 40 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 51 SER QB 74 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.003 0 0
1 52 ASN QB 93 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 53 PHE QB 23 no 100.0 100.0 1.788 1.788 0.000 12 0 no 0.018 0 0
1 55 PRO QB 54 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 55 PRO QD 32 no 100.0 0.0 0.000 0.001 0.001 10 4 no 0.062 0 0
1 55 PRO QG 18 no 100.0 100.0 1.574 1.575 0.000 14 3 no 0.026 0 0
1 57 LYS QB 92 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 58 GLU QB 91 no 100.0 0.0 0.000 0.003 0.003 2 0 no 0.174 0 0
1 58 GLU QG 53 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 60 VAL QG 3 no 100.0 100.0 22.107 22.108 0.000 33 3 no 0.025 0 0
1 61 LYS QG 73 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 62 ILE QG 52 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 63 TRP QB 7 no 100.0 100.0 0.991 0.991 0.000 21 6 no 0.018 0 0
1 64 LEU QB 59 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 64 LEU QD 43 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
1 65 GLN QB 90 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.104 0 0
1 66 MET QB 39 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.063 0 0
1 66 MET QG 51 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 70 ASN QD 89 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.068 0 0
1 75 VAL QG 50 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.021 0 0
1 76 SER QB 72 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 77 LEU QB 71 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.013 0 0
1 77 LEU QD 9 no 100.0 0.0 0.000 0.000 0.000 20 14 no 0.030 0 0
1 78 GLU QG 88 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 79 GLU QB 87 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 79 GLU QG 70 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.034 0 0
1 81 GLU QB 69 no 0.0 0.0 0.000 0.004 0.004 4 0 no 0.136 0 0
1 81 GLU QG 68 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 83 LEU QB 42 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
1 83 LEU QD 8 no 100.0 0.0 0.000 0.000 0.000 20 8 no 0.002 0 0
1 84 ILE QG 14 no 100.0 100.0 2.970 2.970 0.000 17 0 no 0.000 0 0
1 85 ILE QG 49 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 86 LYS QB 67 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.002 0 0
1 86 LYS QD 86 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 86 LYS QE 85 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 86 LYS QG 84 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 87 SER QB 30 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.007 0 0
1 88 LEU QB 10 no 100.0 100.0 3.235 3.235 0.000 18 0 no 0.012 0 0
1 88 LEU QD 25 no 100.0 0.0 0.000 0.000 0.000 12 4 no 0.061 0 0
1 89 GLN QB 61 no 100.0 100.0 1.733 1.733 0.000 5 0 no 0.018 0 0
1 89 GLN QG 24 no 100.0 100.0 1.416 1.416 0.000 12 2 no 0.026 0 0
1 90 LYS QB 66 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.017 0 0
1 90 LYS QG 37 no 100.0 99.9 0.982 0.983 0.001 9 0 no 0.088 0 0
1 94 ARG QD 65 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.010 0 0
1 94 ARG QG 64 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.012 0 0
1 95 VAL QG 16 no 100.0 0.0 0.000 0.001 0.001 16 4 no 0.062 0 0
1 97 LYS QB 63 no 100.0 0.0 0.000 0.004 0.004 4 0 no 0.181 0 0
1 97 LYS QG 48 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.006 0 0
1 98 GLN QB 47 no 100.0 100.0 1.086 1.086 0.000 7 3 no 0.001 0 0
1 100 LEU QD 83 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 101 VAL QG 62 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
stop_
save_
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