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 |
|
|
485609 |
2k5v   |
15849 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2k5v
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 120
_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 0.032
_Stereo_assign_list.Total_e_high_states 119.480
_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 1 MET QG 99 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.007 0 0
1 2 ASN QB 118 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 3 TYR QB 43 no 100.0 0.0 0.000 0.000 0.000 8 2 no 0.000 0 0
1 4 LYS QB 61 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.070 0 0
1 4 LYS QD 98 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.025 0 0
1 5 ILE QG 40 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 6 SER QB 60 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.001 0 0
1 7 GLU QB 59 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.016 0 0
1 8 LEU QB 34 no 100.0 0.0 0.000 0.000 0.000 10 6 no 0.067 0 0
1 8 LEU QD 9 no 100.0 100.0 7.599 7.600 0.000 26 10 no 0.057 0 0
1 9 MET QB 69 no 100.0 0.0 0.000 0.000 0.000 6 6 no 0.000 0 0
1 9 MET QG 49 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.049 0 0
1 10 PRO QB 97 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.048 0 0
1 10 PRO QD 35 no 100.0 0.0 0.000 0.000 0.000 10 8 no 0.019 0 0
1 10 PRO QG 63 no 100.0 99.9 0.797 0.798 0.001 6 2 no 0.074 0 0
1 11 ASN QB 67 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 11 ASN QD 103 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 12 LEU QB 48 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
1 12 LEU QD 4 no 100.0 99.8 1.165 1.167 0.003 32 12 no 0.080 0 0
1 13 SER QB 96 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 14 GLY QA 58 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.028 0 0
1 16 ILE QG 39 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 17 ASN QB 95 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 17 ASN QD 17 no 0.0 0.0 0.000 0.000 0.000 16 6 no 0.071 0 0
1 20 VAL QG 8 no 100.0 100.0 10.298 10.298 0.001 26 5 no 0.082 0 0
1 21 VAL QG 2 no 100.0 100.0 6.201 6.203 0.002 33 12 no 0.068 0 0
1 24 TYR QB 66 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 25 PRO QB 117 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 25 PRO QD 47 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
1 25 PRO QG 116 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 26 LYS QD 94 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 26 LYS QE 93 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 27 LYS QB 25 no 100.0 100.0 1.348 1.348 0.001 12 6 no 0.066 0 0
1 28 GLU QG 62 no 100.0 0.0 0.000 0.001 0.001 6 2 no 0.066 0 0
1 29 PHE QB 115 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 30 SER QB 92 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 31 ARG QD 91 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 31 ARG QG 90 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.029 0 0
1 32 LYS QG 38 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.003 0 0
1 33 ASP QB 89 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 36 LYS QD 114 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 36 LYS QG 88 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 37 GLY QA 113 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 38 GLN QB 87 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 38 GLN QE 86 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.037 0 0
1 38 GLN QG 112 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 39 LEU QB 22 no 100.0 99.7 0.279 0.280 0.001 14 4 no 0.048 0 0
1 39 LEU QD 1 no 100.0 99.9 4.848 4.852 0.004 34 8 no 0.171 0 0
1 40 LYS QB 85 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 40 LYS QD 120 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 40 LYS QE 68 no 100.0 0.0 0.000 0.000 0.000 6 6 no 0.000 0 0
1 40 LYS QG 65 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.021 0 0
1 41 SER QB 57 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 42 LEU QB 27 no 60.0 100.0 0.104 0.104 0.000 11 6 no 0.000 0 0
1 42 LEU QD 12 no 100.0 100.0 3.696 3.697 0.001 19 8 no 0.068 0 0
1 43 PHE QB 16 no 100.0 99.8 0.802 0.804 0.002 16 4 no 0.068 0 0
1 44 LEU QB 18 no 100.0 100.0 0.908 0.908 0.000 15 4 no 0.000 0 0
1 44 LEU QD 15 no 100.0 100.0 2.333 2.334 0.000 17 5 no 0.013 0 0
1 45 LYS QB 11 no 100.0 99.5 0.270 0.271 0.001 20 5 no 0.118 0 0
1 45 LYS QD 102 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 45 LYS QG 26 no 100.0 100.0 1.267 1.267 0.000 11 3 no 0.061 0 0
1 46 ASP QB 111 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 51 ILE QG 110 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 52 ARG QB 56 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 52 ARG QG 84 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.055 0 0
1 53 GLY QA 31 no 100.0 99.9 0.536 0.536 0.000 10 3 no 0.055 0 0
1 55 LEU QB 19 no 100.0 99.4 0.343 0.345 0.002 15 7 no 0.076 0 0
1 55 LEU QD 3 no 100.0 100.0 9.294 9.294 0.001 32 8 no 0.051 0 0
1 56 TRP QB 55 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 57 ASN QB 46 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.002 0 0
1 57 ASN QD 101 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 59 LEU QB 20 no 100.0 100.0 0.039 0.039 0.000 15 8 no 0.000 0 0
1 59 LEU QD 10 no 100.0 100.0 2.332 2.332 0.000 21 4 no 0.020 0 0
1 61 ASP QB 83 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 62 PHE QB 42 no 100.0 0.0 0.000 0.000 0.000 8 2 no 0.000 0 0
1 63 GLU QB 82 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 63 GLU QG 81 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 64 VAL QG 6 no 100.0 100.0 14.770 14.771 0.002 28 8 no 0.097 0 0
1 65 LYS QB 80 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 65 LYS QG 79 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 66 LYS QB 109 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 66 LYS QG 54 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.015 0 0
1 68 ASP QB 21 no 100.0 0.0 0.000 0.001 0.001 14 4 no 0.097 0 0
1 69 ILE QG 78 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 71 GLU QB 24 no 85.0 100.0 0.186 0.186 0.000 12 2 no 0.015 0 0
1 71 GLU QG 33 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.000 0 0
1 72 VAL QG 14 no 100.0 100.0 5.093 5.093 0.000 17 2 no 0.000 0 0
1 73 SER QB 77 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 74 GLY QA 29 no 90.0 100.0 0.110 0.110 0.000 10 0 no 0.000 0 0
1 75 TYR QB 50 no 100.0 100.0 0.422 0.422 0.000 7 2 no 0.000 0 0
1 76 VAL QG 5 no 100.0 100.0 10.207 10.208 0.000 28 4 no 0.057 0 0
1 77 LYS QB 53 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.034 0 0
1 77 LYS QG 28 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.013 0 0
1 78 GLN QB 76 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 78 GLN QE 64 no 100.0 99.9 2.911 2.915 0.003 6 4 no 0.098 0 0
1 78 GLN QG 100 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
1 79 GLY QA 119 no 100.0 99.9 2.357 2.360 0.003 2 2 no 0.098 0 0
1 80 TYR QB 75 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.008 0 0
1 82 GLY QA 108 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 83 LEU QB 32 no 100.0 100.0 0.047 0.047 0.000 10 4 no 0.000 0 0
1 83 LEU QD 7 no 100.0 100.0 18.283 18.283 0.001 27 14 no 0.048 0 0
1 84 GLU QB 74 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 84 GLU QG 107 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 85 ILE QG 52 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 86 SER QB 41 no 100.0 0.0 0.000 0.000 0.000 8 2 no 0.000 0 0
1 87 VAL QG 13 no 100.0 100.0 10.119 10.119 0.000 17 2 no 0.019 0 0
1 89 ASN QB 73 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 89 ASN QD 106 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 90 ILE QG 23 no 100.0 100.0 0.480 0.480 0.000 13 2 no 0.000 0 0
1 91 GLY QA 72 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.057 0 0
1 92 ILE QG 30 no 100.0 0.0 0.000 0.000 0.000 10 2 no 0.001 0 0
1 93 ILE QG 37 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.045 0 0
1 94 GLU QB 105 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 95 LYS QB 36 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.013 0 0
1 95 LYS QG 51 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 96 SER QB 71 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 97 LEU QB 45 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
1 97 LEU QD 44 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.031 0 0
1 98 GLU QB 104 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 98 GLU QG 70 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
stop_
save_
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