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 |
|
|
576082 |
2m80   |
19218 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2m80
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 127
_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 0.017
_Stereo_assign_list.Total_e_high_states 0.017
_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 MET QB 99 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.014 0 0
1 10 SER QB 32 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.033 0 0
1 12 PHE QB 58 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.019 0 0
1 13 VAL QG 2 no 100.0 0.0 0.000 0.000 0.000 18 8 no 0.039 0 0
1 15 LYS QB 31 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 15 LYS QE 98 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.023 0 0
1 17 GLU QB 97 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 17 GLU QG 61 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 18 GLU QB 57 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 18 GLU QG 96 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.029 0 0
1 19 MET QB 56 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 20 ILE QG 55 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.015 0 0
1 21 LYS QB 12 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.016 0 0
1 21 LYS QD 127 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 21 LYS QG 126 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 22 SER QB 95 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 24 PRO QB 94 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 24 PRO QD 125 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 24 PRO QG 11 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.000 0 0
1 25 TYR QB 16 no 100.0 0.0 0.000 0.001 0.001 10 4 no 0.091 0 0
1 26 PHE QB 30 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 27 GLN QB 29 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 28 LEU QB 124 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 29 SER QB 54 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.004 0 0
1 31 SER QB 93 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 32 TRP QB 92 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.026 0 0
1 33 CYS QB 91 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 34 PRO QB 123 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 36 CYS QB 28 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.020 0 0
1 38 TYR QB 53 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 40 ASN QB 27 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.025 0 0
1 41 SER QB 90 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 42 ILE QG 89 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.039 0 0
1 43 TRP QB 26 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.002 0 0
1 44 ASN QB 52 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.019 0 0
1 45 LYS QB 25 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 45 LYS QE 24 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.015 0 0
1 46 LEU QB 7 no 100.0 0.0 0.000 0.000 0.000 12 4 no 0.020 0 0
1 47 ASN QB 51 no 100.0 0.0 0.000 0.002 0.002 6 0 no 0.064 0 0
1 48 VAL QG 15 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.000 0 0
1 49 GLN QB 88 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 50 ASP QB 87 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 51 LYS QB 10 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.007 0 0
1 51 LYS QD 50 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 51 LYS QE 49 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 51 LYS QG 86 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.008 0 0
1 52 VAL QG 102 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.013 0 0
1 53 PHE QB 48 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 55 PHE QB 122 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 56 ASP QB 47 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 58 GLY QA 85 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 59 SER QB 121 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 60 LEU QB 60 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.025 0 0
1 60 LEU QD 46 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 61 PRO QB 120 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 61 PRO QD 84 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.021 0 0
1 61 PRO QG 119 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 62 ARG QB 83 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.022 0 0
1 62 ARG QG 118 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 63 ASN QB 82 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.037 0 0
1 64 GLU QB 81 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 64 GLU QG 59 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.025 0 0
1 65 GLN QB 45 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.026 0 0
1 65 GLN QG 80 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.021 0 0
1 66 GLU QB 79 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 67 LYS QB 78 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 68 TRP QB 23 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.025 0 0
1 69 ARG QB 77 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 70 ILE QG 117 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 72 PHE QB 44 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.052 0 0
1 73 GLN QB 22 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.005 0 0
1 73 GLN QG 116 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 74 LYS QB 21 no 100.0 0.0 0.000 0.003 0.003 8 0 no 0.060 0 0
1 74 LYS QD 115 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 74 LYS QE 101 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 74 LYS QG 100 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 75 VAL QG 5 no 100.0 0.0 0.000 0.000 0.000 14 4 no 0.000 0 0
1 76 VAL QG 4 no 100.0 0.0 0.000 0.000 0.000 14 4 no 0.000 0 0
1 77 GLY QA 76 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 78 SER QB 43 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.001 0 0
1 79 ARG QB 75 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 80 ASN QB 42 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.012 0 0
1 81 LEU QB 114 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 81 LEU QD 41 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 82 PRO QB 113 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 85 VAL QG 20 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.015 0 0
1 86 VAL QG 1 no 100.0 0.0 0.000 0.000 0.000 20 0 no 0.002 0 0
1 87 ASN QB 74 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 88 GLY QA 9 no 100.0 0.0 0.000 0.002 0.002 10 0 no 0.058 0 0
1 89 LYS QB 73 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.026 0 0
1 89 LYS QG 112 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.021 0 0
1 90 PHE QB 14 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.024 0 0
1 91 TRP QB 40 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.035 0 0
1 92 GLY QA 33 no 100.0 0.0 0.000 0.002 0.002 8 4 no 0.071 0 0
1 94 GLU QB 111 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 95 SER QB 72 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 96 GLN QB 13 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.015 0 0
1 96 GLN QG 71 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 97 LEU QB 39 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 97 LEU QD 70 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 98 HIS QB 38 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.025 0 0
1 99 ARG QB 37 no 100.0 0.0 0.000 0.001 0.001 6 0 no 0.082 0 0
1 99 ARG QG 110 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 100 PHE QB 6 no 100.0 0.0 0.000 0.000 0.000 12 4 no 0.000 0 0
1 101 GLU QB 8 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.021 0 0
1 101 GLU QG 19 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.040 0 0
1 103 LYS QB 18 no 100.0 0.0 0.000 0.003 0.003 8 0 no 0.088 0 0
1 103 LYS QD 69 no 0.0 0.0 0.000 0.000 0.000 4 0 no 0.027 0 0
1 103 LYS QE 68 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.014 0 0
1 103 LYS QG 109 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.022 0 0
1 104 GLY QA 67 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 106 LEU QB 36 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.017 0 0
1 106 LEU QD 3 no 100.0 0.0 0.000 0.000 0.000 16 4 no 0.000 0 0
1 107 GLU QB 66 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.030 0 0
1 107 GLU QG 108 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 108 GLU QB 65 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 109 GLU QB 64 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.002 0 0
1 110 LEU QB 35 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.070 0 0
1 110 LEU QD 107 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 112 LYS QB 17 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.044 0 0
1 113 ILE QG 106 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 114 GLY QA 63 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 115 LEU QB 62 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.032 0 0
1 116 LEU QB 105 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.021 0 0
1 116 LEU QD 34 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.016 0 0
1 117 PRO QB 104 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 117 PRO QD 103 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
stop_
save_
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