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 |
|
|
608324 |
5t3y   |
30161 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_5t3y
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 84
_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 0.028
_Stereo_assign_list.Total_e_high_states 102.148
_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 48 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 3 ARG QB 31 no 100.0 100.0 1.709 1.709 0.000 9 0 no 0.002 0 0
1 3 ARG QG 47 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.053 0 0
1 5 ILE QG 30 no 100.0 100.0 2.124 2.124 0.000 10 4 no 0.009 0 0
1 6 LEU QB 7 no 100.0 100.0 1.812 1.812 0.000 21 8 no 0.008 0 0
1 6 LEU QD 16 no 100.0 0.0 0.000 0.000 0.000 14 4 no 0.031 0 0
1 8 ILE QG 15 no 100.0 100.0 5.367 5.367 0.000 14 4 no 0.005 0 0
1 10 ASP QB 83 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 11 SER QB 84 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 14 MET QB 49 no 100.0 100.0 0.999 0.999 0.000 6 2 no 0.035 0 0
1 17 LEU QB 82 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 17 LEU QD 17 no 100.0 0.0 0.000 0.000 0.000 14 6 no 0.027 0 0
1 18 LEU QD 81 no 100.0 0.0 0.000 0.002 0.002 2 0 no 0.182 0 0
1 19 HIS QB 5 no 100.0 100.0 2.047 2.048 0.001 22 7 no 0.091 0 0
1 22 LEU QB 6 no 100.0 100.0 4.554 4.554 0.000 21 4 no 0.018 0 0
1 22 LEU QD 29 no 100.0 0.0 0.000 0.000 0.000 10 2 no 0.007 0 0
1 24 GLN QG 36 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 26 GLY QA 46 no 100.0 100.0 0.272 0.272 0.000 6 0 no 0.000 0 0
1 27 TYR QB 4 no 100.0 100.0 2.048 2.049 0.000 22 6 no 0.034 0 0
1 28 GLU QB 80 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.010 0 0
1 29 VAL QG 10 no 100.0 0.0 0.000 0.000 0.000 16 4 no 0.033 0 0
1 31 VAL QG 2 no 100.0 100.0 10.722 10.722 0.000 24 3 no 0.035 0 0
1 34 ASP QB 26 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.003 0 0
1 35 GLY QA 28 no 100.0 100.0 1.886 1.886 0.000 10 2 no 0.013 0 0
1 36 GLU QB 63 no 100.0 100.0 0.679 0.679 0.000 3 0 no 0.000 0 0
1 38 GLY QA 9 no 100.0 100.0 2.790 2.790 0.000 17 5 no 0.030 0 0
1 39 PHE QB 13 no 100.0 100.0 2.055 2.056 0.000 14 0 no 0.035 0 0
1 41 LEU QB 50 no 100.0 100.0 1.763 1.763 0.000 5 0 no 0.008 0 0
1 41 LEU QD 60 no 100.0 100.0 0.919 0.919 0.000 4 1 no 0.012 0 0
1 47 TYR QB 18 no 100.0 100.0 0.699 0.699 0.000 13 2 no 0.000 0 0
1 48 ASP QB 25 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.023 0 0
1 49 LEU QB 34 no 100.0 100.0 0.666 0.666 0.000 9 3 no 0.017 0 0
1 49 LEU QD 12 no 100.0 100.0 12.939 12.939 0.000 15 3 no 0.013 0 0
1 50 VAL QG 23 no 100.0 0.0 0.000 0.000 0.000 12 4 no 0.002 0 0
1 51 LEU QB 79 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 59 LYS QD 78 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.001 0 0
1 62 LEU QD 77 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.048 0 0
1 68 LEU QB 59 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 68 LEU QD 21 no 100.0 0.0 0.000 0.000 0.000 12 0 no 0.040 0 0
1 70 GLN QB 76 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 70 GLN QE 45 no 100.0 100.0 2.326 2.326 0.000 6 0 no 0.047 0 0
1 70 GLN QG 44 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.010 0 0
1 71 LEU QB 8 no 100.0 100.0 1.594 1.594 0.000 18 2 no 0.030 0 0
1 74 TYR QB 33 no 100.0 100.0 5.429 5.429 0.001 9 2 no 0.046 0 0
1 76 ASP QB 58 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 78 PRO QB 27 no 100.0 100.0 0.727 0.727 0.000 10 2 no 0.006 0 0
1 78 PRO QD 57 no 100.0 100.0 1.534 1.534 0.000 4 0 no 0.010 0 0
1 78 PRO QG 32 no 100.0 100.0 6.461 6.461 0.000 9 2 no 0.016 0 0
1 80 LEU QB 19 no 100.0 99.3 0.539 0.542 0.004 13 4 no 0.115 0 0
1 80 LEU QD 39 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.029 0 0
1 81 VAL QG 1 no 100.0 100.0 7.306 7.306 0.000 25 4 no 0.018 0 0
1 82 LEU QB 56 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.062 0 0
1 85 GLU QB 75 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 87 SER QB 55 no 100.0 0.0 0.000 0.002 0.002 4 0 no 0.203 0 0
1 90 PHE QB 74 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 91 LYS QB 73 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 91 LYS QD 72 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 91 LYS QE 71 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.036 0 0
1 91 LYS QG 70 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 98 GLY QA 69 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 101 GLY QA 68 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 102 TRP QB 38 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.028 0 0
1 103 ILE QG 54 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.018 0 0
1 105 LYS QB 67 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 105 LYS QE 62 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.060 0 0
1 105 LYS QG 37 no 100.0 0.0 0.000 0.003 0.003 8 4 no 0.118 0 0
1 106 PRO QB 66 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 106 PRO QG 65 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 107 ILE QG 43 no 100.0 0.0 0.000 0.001 0.001 6 0 no 0.077 0 0
1 108 ASP QB 3 no 100.0 100.0 2.494 2.495 0.001 22 4 no 0.077 0 0
1 109 PRO QB 22 no 100.0 99.6 3.149 3.161 0.012 12 2 no 0.126 0 0
1 109 PRO QD 11 no 0.0 0.0 0.000 0.000 0.000 16 8 no 0.014 0 0
1 109 PRO QG 40 no 100.0 100.0 1.365 1.366 0.000 7 0 no 0.034 0 0
1 110 GLY QA 42 no 100.0 100.0 2.711 2.711 0.000 6 0 no 0.001 0 0
1 111 VAL QG 41 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 112 LEU QB 24 no 100.0 100.0 4.184 4.184 0.000 11 0 no 0.011 0 0
1 113 VAL QG 20 no 100.0 0.0 0.000 0.000 0.000 12 0 no 0.012 0 0
1 114 GLU QG 53 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.011 0 0
1 115 LEU QD 52 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.003 0 0
1 116 VAL QG 35 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 119 LEU QB 61 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
1 119 LEU QD 14 no 100.0 100.0 6.252 6.252 0.000 14 4 no 0.007 0 0
1 122 PRO QB 64 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 122 PRO QD 51 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
stop_
save_
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