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 |
|
|
632251 |
6gdk   |
34262 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_6gdk
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 104
_Stereo_assign_list.Swap_count 0
_Stereo_assign_list.Swap_percentage 0.0
_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 0.175
_Stereo_assign_list.Total_e_high_states 0.853
_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 ASP QB 104 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 3 GLN QB 103 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 4 LEU QB 24 no 100.0 0.0 0.000 0.002 0.002 6 4 no 0.210 0 0
1 4 LEU QD 50 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 6 GLU QG 102 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 7 GLU QB 101 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 11 GLU QG 100 no 100.0 0.0 0.000 0.003 0.003 2 0 no 0.139 0 0
1 13 LYS QD 99 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.016 0 0
1 14 GLU QB 98 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 18 LEU QB 5 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
1 18 LEU QD 25 no 95.0 100.0 0.167 0.167 0.000 5 4 no 0.000 0 0
1 20 ASP QB 97 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 21 LYS QD 96 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 22 ASP QB 19 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 24 ASP QB 95 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 30 LYS QD 94 no 100.0 0.0 0.000 0.003 0.003 2 0 no 0.110 0 0
1 31 GLU QB 18 no 100.0 0.0 0.000 0.004 0.004 6 0 no 0.178 0 0
1 32 LEU QB 93 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.034 0 0
1 33 GLY QA 92 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 35 VAL QG 91 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 36 MET QB 90 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 36 MET QG 45 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.051 0 0
1 37 ARG QD 89 no 100.0 0.0 0.000 0.004 0.004 2 0 no 0.112 0 0
1 39 LEU QB 44 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.034 0 0
1 39 LEU QD 88 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 42 ASN QB 43 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 42 ASN QD 42 no 100.0 0.0 0.000 0.002 0.002 4 0 no 0.128 0 0
1 43 PRO QD 87 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.074 0 0
1 45 GLU QB 86 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 47 GLU QB 41 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.158 0 0
1 48 LEU QB 49 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 48 LEU QD 4 no 100.0 0.0 0.000 0.006 0.006 8 4 no 0.172 0 0
1 49 GLN QE 17 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.037 0 0
1 50 ASP QB 85 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 51 MET QB 84 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 51 MET QG 83 no 100.0 0.0 0.000 0.002 0.002 2 0 no 0.100 0 0
1 52 ILE QG 16 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 53 ASN QB 15 no 0.0 0.0 0.000 0.004 0.004 6 0 no 0.144 0 0
1 54 GLU QB 82 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 54 GLU QG 81 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.051 0 0
1 55 VAL QG 3 no 55.0 48.4 0.038 0.078 0.040 8 4 no 0.446 0 0
1 56 ASP QB 40 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 58 ASP QB 80 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 59 GLY QA 79 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 60 ASN QD 78 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.055 0 0
1 61 GLY QA 77 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 64 ASP QB 14 no 100.0 99.1 0.280 0.282 0.002 6 0 no 0.078 0 0
1 67 GLU QB 48 no 85.0 62.6 0.067 0.107 0.040 4 4 no 0.446 0 0
1 68 PHE QB 39 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 69 LEU QB 23 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 69 LEU QD 47 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 71 MET QG 13 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.034 0 0
1 78 ASP QB 76 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.137 0 0
1 81 SER QB 75 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 84 GLU QB 38 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.064 0 0
1 86 ARG QG 74 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 90 ARG QG 12 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.014 0 0
1 91 VAL QG 37 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.006 0 0
1 93 ASP QB 73 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 94 LYS QD 11 no 0.0 0.0 0.000 0.002 0.002 6 0 no 0.098 0 0
1 95 ASP QB 36 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 96 GLY QA 72 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 97 ASN QB 71 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 97 ASN QD 70 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 99 TYR QB 69 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 101 SER QB 35 no 0.0 0.0 0.000 0.001 0.001 4 0 no 0.061 0 0
1 104 GLU QB 68 no 100.0 0.0 0.000 0.005 0.005 2 0 no 0.195 0 0
1 105 LEU QB 67 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.023 0 0
1 106 ARG QD 34 no 100.0 0.0 0.000 0.006 0.006 4 0 no 0.147 0 0
1 106 ARG QG 66 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 108 VAL QG 65 no 100.0 0.0 0.000 0.003 0.003 2 0 no 0.140 0 0
1 112 LEU QD 64 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 114 GLU QG 63 no 0.0 0.0 0.000 0.001 0.001 2 0 no 0.084 0 0
1 115 LYS QD 62 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.081 0 0
1 116 LEU QB 22 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 116 LEU QD 46 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 118 ASP QB 10 no 100.0 0.0 0.000 0.003 0.003 6 0 no 0.116 0 0
1 119 GLU QG 61 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 120 GLU QB 33 no 100.0 0.0 0.000 0.002 0.002 4 0 no 0.102 0 0
1 120 GLU QG 60 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 121 VAL QG 9 no 95.0 89.0 0.127 0.142 0.016 6 0 no 0.216 0 0
1 122 ASP QB 59 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.002 0 0
1 123 GLU QG 58 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.065 0 0
1 124 MET QG 57 no 100.0 0.0 0.000 0.003 0.003 2 0 no 0.164 0 0
1 125 ILE QG 32 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 126 ARG QG 8 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.045 0 0
1 127 GLU QG 31 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 129 ASP QB 7 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 130 ILE QG 30 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.016 0 0
1 131 ASP QB 56 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.021 0 0
1 132 GLY QA 55 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 134 GLY QA 54 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 135 GLN QB 29 no 100.0 0.0 0.000 0.005 0.005 4 0 no 0.201 0 0
1 136 VAL QG 2 no 100.0 0.0 0.000 0.002 0.002 8 0 no 0.129 0 0
1 137 ASN QB 1 no 100.0 0.0 0.000 0.007 0.007 8 0 no 0.140 0 0
1 137 ASN QD 53 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 138 TYR QB 52 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 139 GLU QB 51 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 139 GLU QG 28 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.034 0 0
1 140 GLU QB 27 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.013 0 0
1 141 LEU QB 21 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 141 LEU QD 20 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 142 VAL QG 26 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 144 MET QG 6 no 100.0 0.0 0.000 0.001 0.001 6 0 no 0.077 0 0
stop_
save_
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