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 |
|
|
599668 |
2n9j   |
25908 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2n9j
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 121
_Stereo_assign_list.Swap_count 4
_Stereo_assign_list.Swap_percentage 3.3
_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 7.744
_Stereo_assign_list.Total_e_high_states 159.979
_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 GLY QA 66 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 2 ASP QB 96 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.003 0 0
1 3 VAL QG 14 no 100.0 0.0 0.000 0.000 0.000 12 4 no 0.037 0 0
1 4 GLU QB 95 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.016 0 0
1 4 GLU QG 94 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.023 0 0
1 5 LYS QG 65 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.001 0 0
1 6 GLY QA 2 no 100.0 100.0 1.879 1.879 0.000 20 5 no 0.007 0 0
1 7 LYS QB 13 no 100.0 100.0 6.246 6.246 0.000 12 4 no 0.009 0 0
1 7 LYS QG 35 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.003 0 0
1 8 LYS QG 64 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.002 0 0
1 9 ILE QG 93 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 10 PHE QB 67 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.000 0 0
1 10 PHE QD 43 no 50.0 100.0 0.034 0.034 0.000 7 0 no 0.003 0 0
1 11 ILE QG 28 no 100.0 100.0 0.952 0.952 0.000 9 0 no 0.000 0 0
1 12 MET QB 34 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.005 0 0
1 12 MET QG 92 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 13 LYS QB 11 no 100.0 100.0 3.048 3.048 0.000 12 0 no 0.004 0 0
1 13 LYS QD 19 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.001 0 0
1 14 CYS QB 72 no 100.0 100.0 0.523 0.523 0.000 5 0 no 0.000 0 0
1 15 SER QB 121 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 16 GLN QB 120 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 20 VAL QG 5 no 100.0 90.2 4.911 5.446 0.535 19 4 no 0.019 0 0
1 22 LYS QB 119 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 22 LYS QG 118 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 24 GLY QA 63 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.001 0 0
1 25 LYS QB 62 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.007 0 0
1 25 LYS QG 61 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.014 0 0
1 26 HIS QB 45 no 100.0 100.0 1.869 1.869 0.000 7 3 no 0.002 0 0
1 27 LYS QB 70 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.001 0 0
1 27 LYS QD 117 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 27 LYS QE 100 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.001 0 0
1 27 LYS QG 91 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.007 0 0
1 30 PRO QB 116 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 30 PRO QG 115 no 100.0 0.0 0.000 0.002 0.002 2 0 no 0.129 0 0
1 31 ASN QB 60 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.003 0 0
1 31 ASN QD 59 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 32 LEU QB 90 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 33 HIS QB 114 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 35 LEU QB 16 no 100.0 100.0 1.572 1.572 0.000 11 3 no 0.002 0 0
1 35 LEU QD 3 no 100.0 100.0 9.209 9.209 0.000 20 6 no 0.000 0 0
1 36 PHE QB 113 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 37 GLY QA 101 no 100.0 100.0 1.050 1.050 0.000 3 0 no 0.001 0 0
1 38 ARG QB 58 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.001 0 0
1 38 ARG QG 89 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 39 LYS QB 42 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
1 39 LYS QG 33 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 41 GLY QA 22 no 100.0 100.0 3.615 3.615 0.000 10 3 no 0.000 0 0
1 42 GLN QB 112 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 42 GLN QE 111 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.001 0 0
1 42 GLN QG 41 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
1 44 PRO QD 88 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 46 TYR QB 87 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 46 TYR QD 27 no 100.0 83.3 35.936 43.142 7.206 10 4 no 0.002 0 0
1 48 TYR QB 29 no 100.0 100.0 1.884 1.884 0.000 9 1 no 0.000 0 0
1 48 TYR QD 73 yes 100.0 100.0 7.635 7.635 0.000 5 2 no 0.000 0 0
1 48 TYR QE 21 yes 100.0 100.0 1.287 1.287 0.000 10 2 no 0.002 0 0
1 52 ASN QB 20 no 100.0 100.0 2.494 2.494 0.000 10 1 no 0.001 0 0
1 52 ASN QD 57 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.001 0 0
1 53 LYS QB 15 no 100.0 100.0 1.145 1.145 0.000 12 5 no 0.000 0 0
1 53 LYS QD 44 no 100.0 100.0 0.540 0.540 0.000 7 3 no 0.000 0 0
1 54 ASN QB 86 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 55 LYS QE 99 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 55 LYS QG 26 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.000 0 0
1 56 GLY QA 110 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 57 ILE QG 85 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.002 0 0
1 58 ILE QG 84 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 59 TRP QB 83 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 61 GLU QG 18 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.001 0 0
1 62 ASP QB 56 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 64 LEU QB 69 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 64 LEU QD 1 no 100.0 100.0 14.789 14.789 0.000 33 11 no 0.000 0 0
1 65 MET QB 55 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 65 MET QG 82 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.002 0 0
1 66 GLU QB 81 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 66 GLU QG 32 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.005 0 0
1 67 TYR QB 7 no 100.0 0.0 0.000 0.000 0.000 14 2 no 0.002 0 0
1 68 LEU QB 10 no 100.0 100.0 0.574 0.574 0.000 13 8 no 0.050 0 0
1 68 LEU QD 25 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.004 0 0
1 69 GLU QB 80 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 70 ASN QB 54 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 71 PRO QD 9 no 100.0 100.0 0.476 0.476 0.000 13 0 no 0.000 0 0
1 71 PRO QG 71 no 100.0 100.0 0.569 0.569 0.000 5 0 no 0.000 0 0
1 72 LYS QB 79 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 73 LYS QD 109 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 73 LYS QG 53 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.067 0 0
1 74 TYR QB 52 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 75 ILE QG 51 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 76 PRO QD 50 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 79 LYS QB 98 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 79 LYS QD 40 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
1 79 LYS QE 108 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 79 LYS QG 78 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 81 ILE QG 107 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.028 0 0
1 83 VAL QG 17 no 100.0 100.0 2.220 2.220 0.000 10 0 no 0.001 0 0
1 84 GLY QA 106 no 100.0 0.0 0.000 0.000 0.000 2 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 QG 77 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.001 0 0
1 87 LYS QB 105 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 87 LYS QG 31 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 88 LYS QB 104 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 88 LYS QG 76 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 89 GLU QG 48 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 90 GLU QB 30 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.009 0 0
1 91 ARG QD 39 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.001 0 0
1 91 ARG QG 103 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 94 LEU QB 8 no 100.0 100.0 1.359 1.359 0.000 14 5 no 0.003 0 0
1 94 LEU QD 24 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.014 0 0
1 95 ILE QG 36 no 100.0 0.0 0.000 0.000 0.000 8 2 no 0.000 0 0
1 97 TYR QB 38 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.006 0 0
1 97 TYR QD 4 yes 100.0 100.0 25.408 25.408 0.000 19 2 no 0.028 0 0
1 97 TYR QE 6 yes 100.0 100.0 21.011 21.011 0.000 18 8 no 0.019 0 0
1 98 LEU QB 12 no 100.0 0.0 0.000 0.000 0.000 12 4 no 0.003 0 0
1 98 LEU QD 37 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
1 99 LYS QB 23 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.041 0 0
1 99 LYS QD 97 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.014 0 0
1 99 LYS QG 75 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 100 LYS QB 74 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.001 0 0
1 100 LYS QD 68 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.002 0 0
1 100 LYS QG 47 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.004 0 0
1 103 ASN QB 46 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.001 0 0
1 104 GLU QB 102 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
stop_
save_
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