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 |
|
|
444320 |
2kgk   |
16822 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2kgk
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 117
_Stereo_assign_list.Swap_count 1
_Stereo_assign_list.Swap_percentage 0.9
_Stereo_assign_list.Deassign_count 1
_Stereo_assign_list.Deassign_percentage 0.9
_Stereo_assign_list.Model_count 15
_Stereo_assign_list.Total_e_low_states 0.482
_Stereo_assign_list.Total_e_high_states 3.196
_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 2 ILE QG 115 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 5 PHE QD 67 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 5 PHE QE 69 yes 93.3 77.5 0.206 0.266 0.060 3 1 no 0.947 0 1
1 6 MET QG 66 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 7 VAL QG 25 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 10 ASP QB 65 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 12 ASN QB 114 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 12 ASN QD 113 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.103 0 0
1 14 VAL QG 64 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 17 LYS QB 112 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 17 LYS QD 111 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 17 LYS QE 110 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 17 LYS QG 109 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 18 ASP QB 63 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.035 0 0
1 19 ASN QB 108 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 26 PRO QB 35 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 26 PRO QG 16 no 100.0 0.0 0.000 0.000 0.000 9 0 no 0.000 0 0
1 29 LEU QB 18 no 100.0 0.0 0.000 0.000 0.000 9 3 no 0.000 0 0
1 29 LEU QD 12 no 100.0 0.0 0.000 0.000 0.000 10 3 no 0.000 0 0
1 30 GLN QB 107 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 30 GLN QE 106 no 6.7 100.0 0.003 0.003 0.000 2 0 no 0.000 0 0
1 31 TYR QB 62 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 32 VAL QG 3 no 100.0 0.0 0.000 0.006 0.006 13 0 no 0.154 0 0
1 33 LYS QG 105 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 34 LYS QB 104 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 34 LYS QG 24 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 37 MET QB 103 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 37 MET QG 102 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 41 LEU QD 101 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 42 ILE QG 9 no 6.7 100.0 0.001 0.001 0.000 10 0 no 0.000 0 0
1 43 MET QG 100 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 48 TYR QB 61 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 49 GLU QG 60 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 51 ILE QG 99 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 53 ARG QB 98 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 59 ARG QB 97 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 60 ASN QB 96 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 60 ASN QD 95 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.004 0 0
1 61 ILE QG 59 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 62 ILE QG 15 no 100.0 0.0 0.000 0.000 0.000 9 0 no 0.022 0 0
1 63 VAL QG 11 no 100.0 0.0 0.000 0.000 0.000 10 2 no 0.081 0 0
1 65 ARG QD 94 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 66 ASN QB 58 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 67 GLU QG 57 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.011 0 0
1 68 GLY QA 93 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 71 VAL QG 23 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 73 GLY QA 92 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 74 CYS QB 22 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 75 GLU QB 56 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 76 VAL QG 55 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.080 0 0
1 78 HIS QB 54 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 80 VAL QG 2 no 100.0 0.0 0.000 0.001 0.001 14 6 no 0.106 0 0
1 81 GLU QB 39 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 81 GLU QG 8 no 100.0 0.0 0.000 0.000 0.000 11 2 no 0.016 0 0
1 82 GLU QB 10 no 100.0 0.0 0.000 0.000 0.000 10 2 no 0.000 0 0
1 82 GLU QG 91 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 83 VAL QG 53 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 85 GLU QB 90 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 85 GLU QG 89 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.016 0 0
1 86 LEU QB 13 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.000 0 0
1 86 LEU QD 30 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
1 87 CYS QB 34 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 88 LYS QG 7 no 100.0 0.0 0.000 0.000 0.000 11 0 no 0.000 0 0
1 89 ASN QB 52 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 89 ASN QD 117 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 91 GLU QG 51 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.001 0 0
1 95 ILE QG 31 no 100.0 33.6 0.090 0.266 0.177 7 1 no 0.947 0 1
1 98 GLY QA 88 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 100 GLN QB 40 no 100.0 0.0 0.000 0.000 0.000 5 0 no 0.000 0 0
1 100 GLN QG 6 no 6.7 99.8 0.004 0.004 0.000 11 0 no 0.011 0 0
1 101 ILE QG 87 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.028 0 0
1 104 LEU QB 38 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 104 LEU QD 29 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
1 105 PHE QB 86 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 106 LEU QB 37 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 107 PRO QB 85 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 107 PRO QD 36 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 108 TYR QB 50 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 109 VAL QG 49 no 0.0 0.0 0.000 0.005 0.005 4 0 no 0.197 0 0
1 111 LYS QB 84 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 112 LEU QB 1 no 100.0 0.0 0.000 0.000 0.000 18 6 no 0.000 0 0
1 112 LEU QD 26 no 100.0 0.0 0.000 0.000 0.000 8 2 no 0.016 0 0
1 113 TYR QB 83 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 114 ILE QG 21 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 116 LYS QB 82 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 117 ILE QG 81 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 118 HIS QB 80 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 119 HIS QB 79 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 121 PHE QB 78 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 122 GLU QG 48 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.002 0 0
1 124 ASP QB 77 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 127 PHE QB 76 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 128 PRO QB 75 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 128 PRO QG 74 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 131 ASP QB 73 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 132 MET QG 72 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 134 ASN QB 47 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 136 LYS QB 46 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 138 VAL QG 20 no 100.0 0.0 0.000 0.001 0.001 8 0 no 0.131 0 0
1 139 PHE QB 4 no 100.0 0.0 0.000 0.000 0.000 13 4 no 0.000 0 0
1 140 VAL QG 45 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 141 GLU QB 14 no 100.0 0.0 0.000 0.000 0.000 9 0 no 0.000 0 0
1 143 GLY QA 116 no 100.0 0.0 0.000 0.035 0.035 2 2 no 0.000 0 0
1 144 LEU QB 44 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 149 ASN QD 71 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 153 TYR QB 43 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 153 TYR QD 17 no 93.3 91.7 2.099 2.289 0.190 9 2 yes 1.237 1 3
1 153 TYR QE 68 no 93.3 98.3 0.311 0.316 0.005 3 0 no 0.285 0 0
1 154 TYR QB 19 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 155 TYR QB 33 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 156 HIS QB 70 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 157 VAL QG 28 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
1 158 TYR QB 27 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
1 159 GLU QB 42 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 160 LYS QB 5 no 100.0 0.0 0.000 0.000 0.000 12 0 no 0.000 0 0
1 160 LYS QD 41 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.021 0 0
1 160 LYS QG 32 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
stop_
save_
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