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 |
|
|
477852 |
2l06   |
17031 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2l06
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 98
_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 0.090
_Stereo_assign_list.Total_e_high_states 148.643
_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 12 GLN QB 91 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.104 0 0
1 14 TYR QB 98 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.035 0 0
1 16 MET QB 48 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 16 MET QG 90 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 18 PRO QB 89 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 18 PRO QD 88 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 20 LEU QB 54 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 20 LEU QD 8 no 100.0 99.7 8.543 8.569 0.025 30 6 no 0.351 0 0
1 23 LEU QB 37 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.031 0 0
1 23 LEU QD 20 no 95.0 100.0 6.922 6.925 0.003 13 6 no 0.241 0 0
1 24 GLU QB 87 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 24 GLU QG 27 no 100.0 0.0 0.000 0.001 0.001 8 2 no 0.104 0 0
1 25 LYS QB 24 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.002 0 0
1 26 ASN QB 26 no 100.0 0.0 0.000 0.000 0.000 8 2 no 0.000 0 0
1 26 ASN QD 53 no 70.0 100.0 0.777 0.777 0.000 4 2 no 0.039 0 0
1 28 VAL QG 5 no 100.0 100.0 7.380 7.382 0.002 33 3 no 0.107 0 0
1 30 LYS QG 86 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 34 ARG QG 85 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 36 ILE QG 84 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 37 PHE QB 83 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 38 GLU QB 82 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 40 ASP QB 81 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 41 ILE QG 80 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.056 0 0
1 43 LYS QB 79 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 49 ILE QG 23 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.088 0 0
1 51 TYR QB 78 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 52 LEU QB 21 no 100.0 0.0 0.000 0.000 0.000 12 4 no 0.000 0 0
1 52 LEU QD 11 no 100.0 100.0 8.544 8.545 0.000 26 6 no 0.035 0 0
1 53 GLU QG 47 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.126 0 0
1 55 GLN QB 77 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 55 GLN QE 76 no 70.0 99.9 0.197 0.197 0.000 2 0 no 0.053 0 0
1 55 GLN QG 46 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.060 0 0
1 56 VAL QG 4 no 100.0 100.0 10.277 10.277 0.000 34 2 no 0.039 0 0
1 57 ARG QD 75 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 57 ARG QG 74 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 58 ASN QB 52 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
1 58 ASN QD 97 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 63 MET QG 73 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 64 LYS QE 96 no 100.0 0.0 0.000 0.001 0.001 2 2 no 0.091 0 0
1 66 PHE QB 25 no 100.0 0.0 0.000 0.000 0.000 8 2 no 0.000 0 0
1 67 VAL QG 7 no 100.0 99.9 4.384 4.388 0.004 31 5 no 0.195 0 0
1 69 ARG QD 72 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 70 LEU QD 6 no 100.0 100.0 6.323 6.324 0.001 32 4 no 0.053 0 0
1 72 LYS QG 71 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 74 PRO QG 70 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 75 LEU QD 16 no 100.0 100.0 10.858 10.861 0.003 19 4 no 0.137 0 0
1 77 ARG QB 45 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 79 GLN QE 95 no 100.0 0.0 0.000 0.001 0.001 2 2 no 0.096 0 0
1 79 GLN QG 51 no 0.0 0.0 0.000 0.001 0.001 4 2 no 0.086 0 0
1 83 PRO QB 69 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 84 PHE QB 44 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.029 0 0
1 86 ASN QB 50 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.021 0 0
1 86 ASN QD 68 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.023 0 0
1 88 ARG QB 67 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 88 ARG QG 66 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 90 LEU QB 65 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 90 LEU QD 2 no 100.0 100.0 2.968 2.968 0.000 37 2 no 0.037 0 0
1 91 GLU QG 64 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 92 LEU QB 94 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 92 LEU QD 18 no 100.0 99.9 3.169 3.172 0.003 16 2 no 0.168 0 0
1 97 ILE QG 33 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 98 LEU QB 28 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
1 98 LEU QD 13 no 100.0 100.0 3.997 3.999 0.002 22 7 no 0.091 0 0
1 105 ARG QB 43 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 105 ARG QG 42 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 106 GLU QG 63 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.040 0 0
1 107 GLU QG 62 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 108 VAL QG 14 no 100.0 100.0 10.033 10.034 0.001 21 3 no 0.086 0 0
1 109 GLN QE 55 no 25.0 93.7 0.017 0.018 0.001 3 0 no 0.116 0 0
1 109 GLN QG 32 no 100.0 0.0 0.000 0.004 0.004 6 0 no 0.113 0 0
1 110 LYS QG 61 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.030 0 0
1 112 PHE QB 22 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.000 0 0
1 114 ILE QG 41 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 115 VAL QG 9 no 100.0 100.0 11.406 11.406 0.000 29 4 no 0.025 0 0
1 116 SER QB 60 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 120 LEU QB 93 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 120 LEU QD 17 no 100.0 100.0 8.398 8.399 0.001 17 4 no 0.054 0 0
1 121 PRO QD 36 no 100.0 0.0 0.000 0.001 0.001 6 2 no 0.049 0 0
1 123 LEU QD 1 no 100.0 100.0 11.836 11.837 0.001 40 5 no 0.048 0 0
1 124 VAL QG 15 no 100.0 100.0 4.949 4.950 0.001 19 4 no 0.060 0 0
1 125 ASP QB 31 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.002 0 0
1 127 LEU QB 40 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 127 LEU QD 3 no 100.0 100.0 7.155 7.155 0.000 37 6 no 0.013 0 0
1 128 VAL QG 10 no 100.0 100.0 10.012 10.014 0.002 28 6 no 0.091 0 0
1 129 ASP QB 59 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 130 SER QB 30 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.029 0 0
1 131 GLN QE 38 no 100.0 98.5 0.075 0.077 0.001 5 2 no 0.090 0 0
1 131 GLN QG 92 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 132 GLU QG 58 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.010 0 0
1 133 TYR QB 35 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.023 0 0
1 135 ASP QB 57 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 140 GLU QG 56 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.029 0 0
1 142 VAL QG 12 no 100.0 100.0 6.142 6.144 0.002 25 1 no 0.089 0 0
1 145 LEU QB 34 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.000 0 0
1 145 LEU QD 19 no 90.0 99.9 3.762 3.767 0.005 14 2 no 0.134 0 0
1 148 LEU QB 49 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
1 148 LEU QD 29 no 65.0 99.7 0.428 0.430 0.001 7 2 no 0.091 0 0
1 149 GLU QG 39 no 100.0 0.0 0.000 0.017 0.017 4 0 no 0.411 0 0
stop_
save_
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