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 |
|
|
372586 |
1dc8   |
4528 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_1dc8
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 95
_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 1
_Stereo_assign_list.Total_e_low_states 0.412
_Stereo_assign_list.Total_e_high_states 18.214
_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 3 ARG QB 33 no 100.0 100.0 0.363 0.363 0.000 5 0 no 0.000 0 0
1 3 ARG QG 93 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 4 GLY QA 10 no 100.0 0.0 0.000 0.001 0.001 10 8 no 0.032 0 0
1 5 ILE QG 92 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 6 VAL QG 31 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 9 VAL QG 58 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 10 ASP QB 57 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 12 ASP QB 26 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 17 TRP QB 91 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 18 VAL QG 56 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 19 LEU QB 90 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 19 LEU QD 7 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.000 0 0
1 21 ARG QB 89 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 23 LEU QB 55 no 100.0 0.0 0.000 0.013 0.013 4 0 no 0.116 0 0
1 23 LEU QD 54 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 27 GLY QA 53 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 28 LEU QD 9 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.000 0 0
1 30 CYS QB 88 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 33 PHE QB 87 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 34 GLU QB 52 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 34 GLU QG 51 no 100.0 0.0 0.000 0.002 0.002 4 0 no 0.043 0 0
1 36 GLY QA 94 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 37 ASN QB 25 no 100.0 100.0 0.199 0.199 0.000 6 0 no 0.008 0 0
1 37 ASN QD 86 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 38 GLU QG 50 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 39 VAL QG 2 no 100.0 100.0 0.251 0.251 0.000 14 2 no 0.000 0 0
1 40 LEU QB 49 no 100.0 0.0 0.000 0.002 0.002 4 0 no 0.042 0 0
1 40 LEU QD 3 no 100.0 0.0 0.000 0.000 0.000 14 8 no 0.000 0 0
1 43 LEU QB 18 no 100.0 99.7 2.543 2.551 0.009 7 0 no 0.075 0 0
1 43 LEU QD 4 no 100.0 0.0 0.000 0.000 0.000 12 8 no 0.000 0 0
1 45 SER QB 24 no 100.0 0.0 0.000 0.143 0.143 6 0 no 0.319 0 0
1 46 LYS QB 6 no 100.0 0.0 0.000 0.007 0.007 10 0 no 0.074 0 0
1 46 LYS QG 23 no 100.0 0.0 0.000 0.002 0.002 6 0 no 0.036 0 0
1 48 PRO QB 85 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 48 PRO QD 30 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 48 PRO QG 95 no 100.0 100.0 0.197 0.197 0.000 1 0 no 0.000 0 0
1 51 LEU QD 48 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 52 LEU QB 47 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 52 LEU QD 84 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 53 SER QB 83 no 100.0 0.0 0.000 0.003 0.003 2 0 no 0.057 0 0
1 58 PRO QB 82 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 59 GLY QA 81 no 100.0 0.0 0.000 0.015 0.015 2 0 no 0.122 0 0
1 60 MET QB 46 no 100.0 0.0 0.000 0.036 0.036 4 0 no 0.191 0 0
1 61 ASP QB 22 no 100.0 0.0 0.000 0.047 0.047 6 0 no 0.191 0 0
1 62 GLY QA 80 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 63 LEU QB 79 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 63 LEU QD 21 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 67 LYS QB 61 no 100.0 95.6 0.297 0.311 0.014 3 0 no 0.101 0 0
1 67 LYS QG 45 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 68 GLN QB 17 no 100.0 100.0 0.892 0.892 0.000 7 0 no 0.000 0 0
1 68 GLN QE 15 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
1 68 GLN QG 60 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 69 ILE QG 29 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 70 LYS QD 78 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 70 LYS QG 77 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 71 GLN QB 76 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 71 GLN QE 75 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 71 GLN QG 74 no 100.0 0.0 0.000 0.002 0.002 2 0 no 0.047 0 0
1 72 ARG QD 14 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
1 72 ARG QG 44 no 100.0 0.0 0.000 0.005 0.005 4 0 no 0.073 0 0
1 74 PRO QD 43 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 75 MET QB 42 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.032 0 0
1 75 MET QG 41 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 76 LEU QB 40 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 76 LEU QD 13 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
1 77 PRO QG 73 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.003 0 0
1 78 VAL QG 72 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 81 MET QB 12 no 100.0 99.3 1.093 1.101 0.007 8 0 no 0.084 0 0
1 81 MET QG 71 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 91 VAL QG 39 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 92 SER QB 38 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.017 0 0
1 96 GLN QB 70 no 100.0 0.0 0.000 0.020 0.020 2 0 no 0.141 0 0
1 100 ASP QB 37 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 102 LEU QB 36 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 102 LEU QD 8 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.000 0 0
1 103 PRO QB 69 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 103 PRO QD 59 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 103 PRO QG 68 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 106 PHE QB 67 no 100.0 0.0 0.000 0.003 0.003 2 0 no 0.053 0 0
1 107 ASP QB 5 no 100.0 98.1 0.370 0.377 0.007 11 4 no 0.084 0 0
1 108 ILE QG 35 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.002 0 0
1 109 ASP QB 16 no 100.0 44.2 0.027 0.061 0.034 7 0 no 0.139 0 0
1 110 GLU QB 66 no 100.0 0.0 0.000 0.008 0.008 2 0 no 0.088 0 0
1 110 GLU QG 28 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 112 VAL QG 1 no 100.0 100.0 10.228 10.228 0.000 16 2 no 0.000 0 0
1 114 LEU QD 11 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 115 VAL QG 20 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 116 GLU QB 65 no 100.0 0.0 0.000 0.008 0.008 2 0 no 0.088 0 0
1 116 GLU QG 27 no 100.0 0.0 0.000 0.001 0.001 6 2 no 0.034 0 0
1 117 ARG QG 64 no 100.0 0.0 0.000 0.004 0.004 2 0 no 0.061 0 0
1 119 ILE QG 63 no 100.0 0.0 0.000 0.011 0.011 2 0 no 0.104 0 0
1 121 HIS QB 62 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 122 TYR QB 19 no 100.0 0.0 0.000 0.002 0.002 6 0 no 0.045 0 0
1 123 GLN QB 32 no 100.0 100.0 1.068 1.068 0.000 5 0 no 0.019 0 0
1 124 GLU QB 34 no 100.0 98.3 0.276 0.281 0.005 4 0 no 0.069 0 0
stop_
save_
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