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 |
|
|
573049 |
2map   |
19367 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2map
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 120
_Stereo_assign_list.Swap_count 5
_Stereo_assign_list.Swap_percentage 4.2
_Stereo_assign_list.Deassign_count 1
_Stereo_assign_list.Deassign_percentage 0.8
_Stereo_assign_list.Model_count 18
_Stereo_assign_list.Total_e_low_states 0.753
_Stereo_assign_list.Total_e_high_states 23.781
_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 4 GLN QB 111 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 5 LEU QB 66 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
1 5 LEU QD 52 no 88.9 100.0 0.376 0.376 0.000 10 4 no 0.000 0 0
1 7 ASP QB 29 no 100.0 0.0 0.000 0.000 0.000 13 6 no 0.000 0 0
1 8 GLN QB 60 no 50.0 100.0 0.306 0.306 0.000 9 2 no 0.000 0 0
1 8 GLN QE 119 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 9 VAL QG 21 no 38.9 100.0 0.137 0.137 0.000 16 6 no 0.000 0 0
1 10 LEU QD 15 no 72.2 100.0 0.010 0.010 0.000 23 7 no 0.000 0 0
1 11 VAL QG 3 no 100.0 100.0 0.556 0.556 0.000 37 17 no 0.000 0 0
1 12 GLU QG 59 no 100.0 0.0 0.000 0.000 0.000 9 2 no 0.000 0 0
1 13 ARG QB 32 no 100.0 100.0 0.554 0.554 0.000 12 2 no 0.000 0 0
1 14 VAL QG 2 no 72.2 100.0 0.008 0.008 0.000 37 10 no 0.000 0 0
1 15 GLN QB 72 no 100.0 0.0 0.000 0.000 0.000 7 2 no 0.000 0 0
1 15 GLN QE 55 no 100.0 100.0 0.000 0.000 0.000 10 7 no 0.001 0 0
1 15 GLN QG 44 no 16.7 100.0 0.002 0.002 0.000 11 4 no 0.000 0 0
1 16 LYS QB 24 no 66.7 100.0 0.007 0.007 0.000 14 4 no 0.000 0 0
1 16 LYS QD 76 no 100.0 0.0 0.000 0.000 0.000 7 5 no 0.000 0 0
1 16 LYS QG 105 no 100.0 0.0 0.000 0.000 0.000 3 1 no 0.000 0 0
1 18 ASP QB 47 no 100.0 100.0 1.295 1.295 0.000 10 0 no 0.000 0 0
1 19 GLN QB 86 no 100.0 0.0 0.000 0.000 0.000 5 0 no 0.000 0 0
1 19 GLN QE 102 no 100.0 100.0 0.012 0.012 0.000 3 0 no 0.465 0 0
1 20 LYS QB 69 no 100.0 0.0 0.000 0.000 0.000 7 0 no 0.000 0 0
1 20 LYS QG 64 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 22 PHE QB 25 no 100.0 0.0 0.000 0.000 0.000 14 5 no 0.000 0 0
1 23 ASN QB 58 no 100.0 0.0 0.000 0.000 0.000 9 1 no 0.000 0 0
1 23 ASN QD 87 yes 100.0 100.0 0.510 0.510 0.000 5 2 no 0.000 0 0
1 24 LEU QB 38 yes 100.0 31.0 0.339 1.092 0.753 12 7 yes 0.617 0 11
1 24 LEU QD 23 no 83.3 100.0 1.943 1.943 0.000 14 4 no 0.000 0 0
1 25 LEU QB 35 no 100.0 0.0 0.000 0.000 0.000 12 5 no 0.000 0 0
1 25 LEU QD 1 no 100.0 100.0 0.312 0.312 0.000 42 16 no 0.000 0 0
1 26 VAL QG 10 no 100.0 100.0 1.050 1.050 0.000 30 11 no 0.000 0 0
1 27 VAL QG 18 no 100.0 100.0 0.795 0.795 0.000 19 8 no 0.000 0 0
1 28 ARG QB 79 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 28 ARG QD 82 no 61.1 100.0 0.041 0.041 0.000 6 2 no 0.000 0 0
1 28 ARG QG 101 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 29 TYR QB 34 no 100.0 0.0 0.000 0.000 0.000 12 4 no 0.000 0 0
1 30 GLN QB 43 no 83.3 100.0 0.274 0.274 0.000 11 4 no 0.000 0 0
1 30 GLN QE 75 no 100.0 0.0 0.000 0.000 0.000 7 5 no 0.000 0 0
1 32 LYS QB 22 no 100.0 0.0 0.000 0.000 0.000 14 4 no 0.000 0 0
1 32 LYS QD 51 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.000 0 0
1 32 LYS QG 78 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 33 VAL QG 12 no 100.0 0.0 0.000 0.000 0.000 26 7 no 0.000 0 0
1 35 SER QB 68 no 94.4 100.0 1.386 1.386 0.000 7 0 no 0.000 0 0
1 36 LEU QB 37 no 100.0 0.0 0.000 0.000 0.000 12 6 no 0.000 0 0
1 36 LEU QD 5 no 100.0 100.0 0.630 0.630 0.000 34 14 no 0.000 0 0
1 37 VAL QG 7 no 100.0 0.0 0.000 0.000 0.000 32 10 no 0.000 0 0
1 38 SER QB 96 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
1 39 ARG QB 48 no 100.0 0.0 0.000 0.000 0.000 10 1 no 0.000 0 0
1 39 ARG QG 73 no 100.0 0.0 0.000 0.000 0.000 7 3 no 0.000 0 0
1 40 TYR QB 33 no 100.0 0.0 0.000 0.000 0.000 12 4 no 0.000 0 0
1 41 VAL QG 4 no 100.0 0.0 0.000 0.000 0.000 35 14 no 0.000 0 0
1 42 PRO QB 100 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 42 PRO QD 74 no 100.0 100.0 1.430 1.430 0.000 7 4 no 0.000 0 0
1 43 SER QB 85 no 100.0 0.0 0.000 0.000 0.000 5 0 no 0.000 0 0
1 45 ASP QB 39 no 100.0 0.0 0.000 0.000 0.000 12 8 no 0.000 0 0
1 46 VAL QG 16 no 100.0 100.0 0.016 0.016 0.000 20 7 no 0.000 0 0
1 47 PRO QB 104 no 100.0 0.0 0.000 0.000 0.000 3 1 no 0.000 0 0
1 47 PRO QD 50 no 100.0 0.0 0.000 0.000 0.000 10 3 no 0.000 0 0
1 47 PRO QG 110 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 48 ASP QB 109 no 27.8 100.0 0.004 0.004 0.000 2 0 no 0.000 0 0
1 49 VAL QG 9 no 100.0 100.0 0.083 0.083 0.000 31 10 no 0.000 0 0
1 50 VAL QG 8 no 100.0 100.0 4.015 4.015 0.000 31 8 no 0.000 0 0
1 51 GLN QE 112 yes 100.0 100.0 0.615 0.615 0.000 2 1 no 0.000 0 0
1 52 GLU QB 57 no 100.0 0.0 0.000 0.000 0.000 9 1 no 0.000 0 0
1 52 GLU QG 56 no 100.0 0.0 0.000 0.000 0.000 9 0 no 0.000 0 0
1 54 PHE QB 42 no 22.2 100.0 0.002 0.002 0.000 11 4 no 0.000 0 0
1 55 ILE QG 67 no 38.9 100.0 0.009 0.009 0.000 7 0 no 0.000 0 0
1 56 LYS QG 77 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 58 TYR QB 31 no 100.0 0.0 0.000 0.000 0.000 12 0 no 0.000 0 0
1 59 ARG QG 27 no 100.0 100.0 0.011 0.011 0.000 13 0 no 0.000 0 0
1 61 LEU QB 41 no 5.6 100.0 0.000 0.000 0.000 11 4 no 0.000 0 0
1 61 LEU QD 11 no 100.0 100.0 0.459 0.459 0.000 27 13 no 0.000 0 0
1 63 SER QB 93 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 64 PHE QB 81 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.000 0 0
1 65 ARG QB 99 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 65 ARG QD 113 no 50.0 100.0 0.051 0.051 0.000 2 2 no 0.000 0 0
1 65 ARG QG 92 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 66 GLY QA 84 no 100.0 0.0 0.000 0.000 0.000 5 0 no 0.000 0 0
1 67 ASP QB 45 no 100.0 100.0 0.980 0.980 0.000 11 5 no 0.000 0 0
1 68 SER QB 28 no 11.1 100.0 0.000 0.000 0.000 13 3 no 0.000 0 0
1 70 PHE QB 54 no 33.3 100.0 0.001 0.001 0.000 10 6 no 0.000 0 0
1 71 TYR QB 83 no 100.0 0.0 0.000 0.000 0.000 5 0 no 0.000 0 0
1 73 TRP QB 26 no 100.0 100.0 1.249 1.249 0.000 13 0 no 0.000 0 0
1 74 LEU QB 49 no 100.0 0.0 0.000 0.000 0.000 10 3 no 0.000 0 0
1 74 LEU QD 6 no 100.0 100.0 0.176 0.176 0.000 32 7 no 0.000 0 0
1 75 TYR QB 65 no 100.0 0.0 0.000 0.000 0.000 8 1 no 0.000 0 0
1 76 ARG QB 91 no 38.9 100.0 0.036 0.036 0.000 4 0 no 0.000 0 0
1 76 ARG QD 108 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 77 ILE QG 20 no 66.7 100.0 0.020 0.020 0.000 16 4 no 0.000 0 0
1 79 VAL QG 13 no 27.8 100.0 0.001 0.001 0.000 25 8 no 0.000 0 0
1 80 ASN QB 71 no 100.0 0.0 0.000 0.000 0.000 7 1 no 0.000 0 0
1 80 ASN QD 118 yes 100.0 100.0 0.293 0.293 0.000 1 0 no 0.000 0 0
1 83 LYS QB 80 no 100.0 0.0 0.000 0.000 0.000 6 1 no 0.000 0 0
1 83 LYS QE 120 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0
1 84 ASN QD 117 yes 100.0 100.0 0.103 0.103 0.000 1 0 no 0.000 0 0
1 85 TYR QB 53 no 100.0 0.0 0.000 0.000 0.000 10 5 no 0.000 0 0
1 86 LEU QB 61 no 100.0 0.0 0.000 0.000 0.000 9 3 no 0.000 0 0
1 86 LEU QD 17 no 11.1 100.0 0.117 0.117 0.000 19 8 no 0.000 0 0
1 87 VAL QG 19 no 100.0 0.0 0.000 0.000 0.000 16 1 no 0.000 0 0
1 89 GLN QB 90 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 89 GLN QE 70 no 100.0 100.0 0.000 0.000 0.000 7 1 no 0.018 0 0
1 91 ARG QG 89 no 16.7 100.0 0.189 0.189 0.000 4 0 no 0.000 0 0
1 92 ARG QB 103 no 38.9 100.0 0.029 0.029 0.000 3 1 no 0.000 0 0
1 92 ARG QG 94 no 100.0 0.0 0.000 0.000 0.000 4 1 no 0.000 0 0
1 94 GLU QB 107 no 38.9 100.0 0.162 0.162 0.000 2 0 no 0.000 0 0
1 94 GLU QG 116 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
2 1 DT Q2' 63 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
2 1 DT Q5' 98 no 5.6 100.0 0.003 0.003 0.000 3 0 no 0.000 0 0
2 2 DG Q2' 62 no 38.9 100.0 0.129 0.129 0.000 8 0 no 0.000 0 0
2 2 DG Q5' 106 no 44.4 100.0 0.006 0.006 0.000 2 0 no 0.000 0 0
2 3 DT Q2' 14 no 100.0 100.0 0.987 0.987 0.000 23 4 no 0.000 0 0
2 4 DC Q2' 36 no 100.0 100.0 0.608 0.608 0.000 12 6 no 0.000 0 0
2 4 DC Q4 95 no 16.7 100.0 0.000 0.000 0.000 4 2 no 0.000 0 0
2 4 DC Q5' 115 no 100.0 100.0 0.563 0.563 0.000 1 0 no 0.000 0 0
2 5 DA Q2' 30 no 100.0 0.0 0.000 0.000 0.000 12 0 no 0.000 0 0
2 5 DA Q5' 88 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
2 6 DA Q2' 46 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.000 0 0
2 6 DA Q5' 97 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
2 7 DA Q2' 40 no 100.0 100.0 0.137 0.137 0.000 11 0 no 0.000 0 0
2 7 DA Q5' 114 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
stop_
save_
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