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 |
|
|
518771 |
2lff   |
17751 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2lff
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 130
_Stereo_assign_list.Swap_count 0
_Stereo_assign_list.Swap_percentage 0.0
_Stereo_assign_list.Deassign_count 1
_Stereo_assign_list.Deassign_percentage 0.8
_Stereo_assign_list.Model_count 20
_Stereo_assign_list.Total_e_low_states 0.563
_Stereo_assign_list.Total_e_high_states 12.914
_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 LEU QD 128 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 7 LEU QD 9 no 100.0 0.0 0.000 0.000 0.000 20 2 no 0.020 0 0
1 8 LEU QB 97 no 100.0 0.0 0.000 0.002 0.002 4 0 no 0.058 0 0
1 8 LEU QD 8 no 85.0 100.0 1.401 1.401 0.001 22 8 no 0.084 0 0
1 9 LYS QG 127 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 11 GLU QG 60 no 100.0 0.0 0.000 0.002 0.002 6 2 no 0.090 0 0
1 12 GLN QB 57 no 100.0 0.0 0.000 0.007 0.007 6 0 no 0.098 0 0
1 12 GLN QE 63 no 100.0 0.0 0.000 0.000 0.000 6 6 no 0.000 0 0
1 12 GLN QG 96 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.031 0 0
1 13 GLN QB 23 no 100.0 0.0 0.000 0.011 0.011 8 0 no 0.200 0 0
1 13 GLN QE 126 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.005 0 0
1 13 GLN QG 22 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 14 GLY QA 95 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 15 ILE QG 62 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 16 LYS QB 56 no 100.0 0.0 0.000 0.002 0.002 6 0 no 0.143 0 0
1 16 LYS QG 94 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 17 ILE QG 93 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 18 LEU QB 55 no 100.0 0.0 0.000 0.002 0.002 6 0 no 0.073 0 0
1 18 LEU QD 1 no 100.0 99.8 1.396 1.399 0.003 37 9 no 0.114 0 0
1 19 LYS QB 125 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 19 LYS QG 124 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 20 GLU QG 123 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 21 VAL QG 7 no 95.0 99.3 0.317 0.319 0.002 22 5 no 0.084 0 0
1 22 LEU QD 28 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
1 23 LYS QG 92 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.023 0 0
1 24 LYS QB 54 no 100.0 0.0 0.000 0.003 0.003 6 0 no 0.115 0 0
1 24 LYS QG 122 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 26 LYS QB 121 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 26 LYS QG 120 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 27 GLU QB 21 no 100.0 0.0 0.000 0.001 0.001 8 0 no 0.080 0 0
1 27 GLU QG 91 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.040 0 0
1 29 ASP QB 90 no 100.0 0.0 0.000 0.002 0.002 4 0 no 0.189 0 0
1 30 GLU QB 89 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.090 0 0
1 30 GLU QG 88 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 31 GLN QB 87 no 100.0 0.0 0.000 0.009 0.009 4 0 no 0.163 0 0
1 31 GLN QG 119 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 32 GLU QB 86 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 33 LEU QB 85 no 100.0 0.0 0.000 0.006 0.006 4 0 no 0.168 0 0
1 33 LEU QD 2 no 100.0 99.8 3.232 3.239 0.008 27 0 no 0.187 0 0
1 35 ARG QB 53 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 35 ARG QG 118 no 95.0 87.6 0.340 0.388 0.048 2 0 no 0.342 0 0
1 36 LEU QB 24 no 100.0 0.0 0.000 0.001 0.001 8 2 no 0.068 0 0
1 36 LEU QD 5 no 60.0 99.8 0.098 0.098 0.000 23 1 no 0.061 0 0
1 37 ASN QB 52 no 100.0 0.0 0.000 0.003 0.003 6 0 no 0.211 0 0
1 37 ASN QD 117 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 38 GLN QB 51 no 100.0 0.0 0.000 0.010 0.010 6 0 no 0.197 0 0
1 38 GLN QG 84 no 0.0 0.0 0.000 0.019 0.019 4 0 no 0.219 0 0
1 39 GLU QB 20 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.003 0 0
1 40 ILE QG 59 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.000 0 0
1 41 VAL QG 6 no 100.0 100.0 3.493 3.493 0.000 22 2 no 0.048 0 0
1 42 LYS QG 83 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.032 0 0
1 44 GLU QB 50 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.056 0 0
1 44 GLU QG 82 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 45 LYS QB 27 no 0.0 0.0 0.000 0.005 0.005 8 4 no 0.110 0 0
1 45 LYS QD 26 no 0.0 0.0 0.000 0.005 0.005 8 4 no 0.110 0 0
1 45 LYS QG 19 no 100.0 0.0 0.000 0.003 0.003 8 0 no 0.244 0 0
1 46 GLN QB 49 no 100.0 0.0 0.000 0.002 0.002 6 0 no 0.114 0 0
1 46 GLN QE 130 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.011 0 0
1 46 GLN QG 81 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.027 0 0
1 47 GLY QA 116 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.002 0 0
1 48 VAL QG 10 no 100.0 100.0 1.325 1.325 0.000 20 6 no 0.047 0 0
1 49 LYS QB 48 no 100.0 0.0 0.000 0.001 0.001 6 0 no 0.126 0 0
1 49 LYS QG 80 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 50 VAL QG 11 no 25.0 99.0 0.111 0.112 0.001 17 4 no 0.087 0 0
1 51 TYR QB 14 no 100.0 0.0 0.000 0.000 0.000 12 4 no 0.067 0 0
1 52 LYS QB 47 no 100.0 0.0 0.000 0.003 0.003 6 0 no 0.112 0 0
1 52 LYS QG 115 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.020 0 0
1 53 GLU QB 46 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.034 0 0
1 53 GLU QG 79 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 56 GLU QG 114 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.013 0 0
1 57 LYS QB 45 no 0.0 0.0 0.000 0.007 0.007 6 0 no 0.180 0 0
1 57 LYS QG 78 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 61 PRO QD 77 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 61 PRO QG 76 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 62 GLU QB 75 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.085 0 0
1 63 LYS QB 74 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 64 ARG QB 44 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.070 0 0
1 64 ARG QG 113 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 65 GLN QB 43 no 100.0 0.0 0.000 0.002 0.002 6 0 no 0.118 0 0
1 65 GLN QG 73 no 100.0 0.0 0.000 0.020 0.020 4 0 no 0.190 0 0
1 66 VAL QG 18 no 50.0 100.0 0.006 0.006 0.000 8 0 no 0.000 0 0
1 67 ILE QG 112 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 68 ASP QB 42 no 100.0 0.0 0.000 0.001 0.001 6 0 no 0.092 0 0
1 70 ILE QG 111 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 71 LEU QB 41 no 100.0 0.0 0.000 0.003 0.003 6 0 no 0.155 0 0
1 71 LEU QD 3 no 55.0 99.2 0.058 0.059 0.000 25 4 no 0.067 0 0
1 72 GLU QB 72 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.014 0 0
1 72 GLU QG 71 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 73 ASP QB 17 no 100.0 0.0 0.000 0.268 0.268 8 0 yes 1.246 2 2
1 74 GLU QB 99 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.072 0 0
1 74 GLU QG 70 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 75 GLU QB 29 no 75.0 90.2 0.224 0.248 0.024 7 2 no 0.280 0 0
1 75 GLU QG 15 no 100.0 0.0 0.000 0.020 0.020 12 6 no 0.280 0 0
1 76 LYS QB 40 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.022 0 0
1 76 LYS QG 110 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 77 HIS QB 39 no 100.0 0.0 0.000 0.001 0.001 6 0 no 0.078 0 0
1 78 ILE QG 109 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 80 TRP QB 38 no 100.0 0.0 0.000 0.010 0.010 6 0 no 0.124 0 0
1 81 HIS QB 129 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 82 LYS QG 69 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 87 GLN QG 108 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 93 PHE QB 37 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.014 0 0
1 96 LEU QB 36 no 100.0 0.0 0.000 0.001 0.001 6 0 no 0.089 0 0
1 96 LEU QD 35 no 100.0 0.0 0.000 0.001 0.001 6 0 no 0.057 0 0
1 97 VAL QG 13 no 100.0 0.0 0.000 0.000 0.000 12 2 no 0.023 0 0
1 98 GLN QG 61 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 99 GLN QG 107 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.102 0 0
1 100 HIS QB 34 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 101 LEU QB 33 no 100.0 0.0 0.000 0.001 0.001 6 0 no 0.067 0 0
1 101 LEU QD 12 no 60.0 99.8 0.122 0.122 0.000 14 1 no 0.077 0 0
1 102 GLN QB 106 no 100.0 0.0 0.000 0.012 0.012 2 0 no 0.138 0 0
1 102 GLN QG 68 no 0.0 0.0 0.000 0.006 0.006 4 0 no 0.213 0 0
1 103 ASP QB 32 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 104 GLU QB 16 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.000 0 0
1 104 GLU QG 58 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.031 0 0
1 105 GLN QB 67 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 105 GLN QG 31 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 106 ARG QD 105 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 106 ARG QG 104 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 107 HIS QB 30 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 108 VAL QG 4 no 80.0 100.0 0.229 0.229 0.000 24 6 no 0.002 0 0
1 109 GLU QB 66 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 109 GLU QG 103 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.013 0 0
1 110 GLU QB 102 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.019 0 0
1 111 ILE QG 65 no 100.0 0.0 0.000 0.002 0.002 4 0 no 0.113 0 0
1 112 GLU QB 64 no 0.0 0.0 0.000 0.010 0.010 4 0 no 0.256 0 0
1 112 GLU QG 25 no 100.0 0.0 0.000 0.003 0.003 8 4 no 0.200 0 0
1 113 LYS QG 101 no 100.0 0.0 0.000 0.002 0.002 2 0 no 0.182 0 0
1 114 LYS QB 100 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.081 0 0
1 115 ASN QB 98 no 100.0 0.0 0.000 0.001 0.001 4 2 no 0.084 0 0
stop_
save_
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