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 |
|
|
599616 |
2n9i   |
25907 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2n9i
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 3
_Stereo_assign_list.Deassign_percentage 2.4
_Stereo_assign_list.Model_count 20
_Stereo_assign_list.Total_e_low_states 4.289
_Stereo_assign_list.Total_e_high_states 206.039
_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 105 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 2 ASP QB 104 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 3 VAL QG 65 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.002 0 0
1 4 GLU QB 64 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 5 LYS QG 63 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 6 GLY QA 23 no 100.0 0.0 0.000 0.000 0.000 10 2 no 0.000 0 0
1 7 LYS QB 103 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 7 LYS QG 62 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 8 LYS QG 102 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 9 ILE QG 38 no 100.0 100.0 0.513 0.513 0.000 8 0 no 0.001 0 0
1 10 PHE QB 26 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.002 0 0
1 10 PHE QE 43 no 30.0 97.5 0.045 0.046 0.001 7 3 no 0.153 0 0
1 11 ILE QG 61 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 12 MET QB 101 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.007 0 0
1 12 MET QG 100 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 13 LYS QB 60 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 13 LYS QD 126 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 13 LYS QE 59 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.072 0 0
1 14 CYS QB 40 no 100.0 100.0 0.967 0.967 0.000 8 1 no 0.002 0 0
1 15 SER QB 99 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 16 GLN QB 98 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 16 GLN QG 58 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 17 CYS QB 25 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.006 0 0
1 18 HIS QB 22 no 100.0 100.0 1.400 1.400 0.000 10 2 no 0.006 0 0
1 20 VAL QG 37 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.002 0 0
1 22 LYS QB 57 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.008 0 0
1 22 LYS QG 125 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 24 GLY QA 15 no 100.0 0.0 0.000 0.000 0.000 12 4 no 0.000 0 0
1 25 LYS QB 97 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.002 0 0
1 25 LYS QG 96 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.007 0 0
1 26 HIS QB 41 no 100.0 100.0 1.487 1.487 0.000 8 3 no 0.019 0 0
1 27 LYS QB 95 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.006 0 0
1 29 GLY QA 71 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.023 0 0
1 30 PRO QB 124 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.007 0 0
1 30 PRO QD 123 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.039 0 0
1 30 PRO QG 127 no 100.0 0.0 0.000 0.129 0.129 2 2 no 0.000 0 0
1 31 ASN QB 56 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.003 0 0
1 31 ASN QD 14 no 100.0 100.0 0.540 0.540 0.000 13 4 no 0.000 0 0
1 32 LEU QB 108 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 32 LEU QD 2 no 100.0 98.8 11.751 11.894 0.142 26 11 yes 1.686 1 1
1 35 LEU QB 11 no 100.0 100.0 2.028 2.028 0.000 14 4 no 0.004 0 0
1 35 LEU QD 28 no 100.0 0.0 0.000 0.000 0.000 10 6 no 0.000 0 0
1 36 PHE QB 122 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 38 ARG QB 55 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.004 0 0
1 38 ARG QG 94 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 39 LYS QB 54 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 41 GLY QA 10 no 100.0 99.9 1.864 1.867 0.002 15 7 no 0.206 0 0
1 42 GLN QB 121 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.002 0 0
1 44 PRO QD 93 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 44 PRO QG 120 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 46 TYR QB 92 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 46 TYR QD 109 no 100.0 100.0 11.393 11.393 0.000 3 2 no 0.000 0 0
1 46 TYR QE 39 no 100.0 100.0 9.553 9.553 0.000 8 1 no 0.026 0 0
1 48 TYR QB 70 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 48 TYR QD 18 no 95.0 93.0 7.920 8.519 0.599 11 4 yes 2.952 3 4
1 48 TYR QE 12 no 95.0 93.6 38.926 41.593 2.666 14 6 yes 4.256 9 11
1 52 ASN QB 36 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.015 0 0
1 52 ASN QD 17 no 100.0 72.1 1.934 2.681 0.748 11 3 no 0.006 0 0
1 53 LYS QD 16 no 100.0 100.0 2.095 2.096 0.001 11 3 no 0.126 0 0
1 53 LYS QE 119 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.003 0 0
1 53 LYS QG 107 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 54 ASN QD 118 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 55 LYS QB 53 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.001 0 0
1 55 LYS QE 52 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.002 0 0
1 57 ILE QG 51 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.003 0 0
1 58 ILE QG 91 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 59 TRP QB 90 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 61 GLU QG 20 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.002 0 0
1 62 ASP QB 35 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 64 LEU QB 9 no 100.0 100.0 1.569 1.569 0.000 15 6 no 0.000 0 0
1 64 LEU QD 27 no 100.0 0.0 0.000 0.000 0.000 10 6 no 0.004 0 0
1 65 MET QB 50 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.013 0 0
1 65 MET QG 89 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 66 GLU QB 34 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 66 GLU QG 49 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.002 0 0
1 67 TYR QB 7 no 100.0 100.0 1.111 1.111 0.000 16 0 no 0.003 0 0
1 68 LEU QB 69 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 68 LEU QD 68 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 69 GLU QB 88 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.010 0 0
1 69 GLU QG 33 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.005 0 0
1 70 ASN QD 87 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 71 PRO QB 117 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 71 PRO QD 86 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 71 PRO QG 85 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 72 LYS QB 84 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.001 0 0
1 72 LYS QG 83 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.029 0 0
1 73 LYS QB 48 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 73 LYS QG 47 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.012 0 0
1 74 TYR QB 32 no 100.0 100.0 1.251 1.251 0.000 8 0 no 0.008 0 0
1 75 ILE QG 116 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 76 PRO QD 115 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 77 GLY QA 72 no 100.0 100.0 0.811 0.811 0.000 5 0 no 0.003 0 0
1 79 LYS QE 114 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 79 LYS QG 82 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.002 0 0
1 80 MET QB 46 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 80 MET QG 42 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
1 81 ILE QG 81 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 82 PHE QB 24 no 90.0 100.0 0.059 0.059 0.000 10 4 no 0.000 0 0
1 83 VAL QG 80 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 84 GLY QA 79 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 85 ILE QG 19 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.004 0 0
1 86 LYS QE 106 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 86 LYS QG 67 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 87 LYS QB 78 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 87 LYS QG 45 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 88 LYS QB 113 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.002 0 0
1 88 LYS QG 31 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 89 GLU QG 77 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.034 0 0
1 90 GLU QB 76 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.025 0 0
1 91 ARG QB 75 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.004 0 0
1 91 ARG QD 30 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.008 0 0
1 91 ARG QG 112 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 94 LEU QB 5 no 100.0 100.0 1.126 1.126 0.000 18 5 no 0.015 0 0
1 94 LEU QD 21 no 100.0 0.0 0.000 0.000 0.000 10 2 no 0.020 0 0
1 95 ILE QG 13 no 100.0 100.0 2.742 2.742 0.000 13 2 no 0.022 0 0
1 97 TYR QB 4 no 100.0 100.0 1.477 1.477 0.000 19 3 no 0.004 0 0
1 97 TYR QD 1 no 100.0 100.0 59.406 59.406 0.000 28 7 no 0.003 0 0
1 97 TYR QE 6 no 100.0 100.0 27.923 27.923 0.000 17 5 no 0.005 0 0
1 98 LEU QB 8 no 100.0 100.0 0.640 0.640 0.000 15 4 no 0.002 0 0
1 98 LEU QD 3 no 100.0 100.0 10.312 10.312 0.000 25 14 no 0.004 0 0
1 99 LYS QB 29 no 100.0 100.0 0.903 0.903 0.000 9 2 no 0.000 0 0
1 99 LYS QD 66 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.001 0 0
1 99 LYS QG 44 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 100 LYS QD 111 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.001 0 0
1 100 LYS QG 74 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 103 ASN QB 110 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 104 GLU QB 73 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
stop_
save_
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