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 |
|
|
623006 |
5isn   |
25132 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_5isn
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 70
_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 21
_Stereo_assign_list.Total_e_low_states 0.098
_Stereo_assign_list.Total_e_high_states 9.243
_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 6 TYR QB 62 no 100.0 0.0 0.000 0.003 0.003 4 0 no 0.113 0 0
1 8 VAL QG 2 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.000 0 0
1 9 VAL QG 70 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 10 ARG QG 61 no 0.0 0.0 0.000 0.001 0.001 4 0 no 0.100 0 0
1 12 ASP QB 17 no 100.0 0.0 0.000 0.001 0.001 8 0 no 0.083 0 0
1 13 ILE QG 69 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.033 0 0
1 18 GLU QB 16 no 100.0 0.0 0.000 0.005 0.005 8 0 no 0.112 0 0
1 18 GLU QG 15 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.019 0 0
1 20 VAL QG 60 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 21 ILE QG 35 no 100.0 0.0 0.000 0.001 0.001 6 0 no 0.052 0 0
1 22 ILE QG 59 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 23 ASN QB 58 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.035 0 0
1 26 ASN QB 14 no 100.0 0.0 0.000 0.001 0.001 8 0 no 0.068 0 0
1 28 LYS QB 34 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.058 0 0
1 28 LYS QG 33 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.072 0 0
1 30 GLN QG 57 no 100.0 0.0 0.000 0.006 0.006 4 0 no 0.126 0 0
1 36 CYS QB 56 no 0.0 0.0 0.000 0.004 0.004 4 0 no 0.131 0 0
1 39 LEU QD 32 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 41 LYS QG 68 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 42 LYS QB 31 no 100.0 0.0 0.000 0.011 0.011 6 0 no 0.155 0 0
1 42 LYS QG 55 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 43 PHE QB 13 no 100.0 0.0 0.000 0.004 0.004 8 0 no 0.126 0 0
1 43 PHE QD 3 no 100.0 100.0 6.866 6.866 0.000 9 0 no 0.032 0 0
1 45 GLU QB 54 no 100.0 0.0 0.000 0.006 0.006 4 0 no 0.127 0 0
1 47 PHE QD 63 no 81.0 100.0 2.270 2.270 0.000 3 0 no 0.000 0 0
1 48 ASP QB 53 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.080 0 0
1 49 LEU QD 30 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 53 GLU QB 29 no 0.0 0.0 0.000 0.004 0.004 6 0 no 0.152 0 0
1 53 GLU QG 67 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 54 VAL QG 52 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 56 LYS QG 28 no 0.0 0.0 0.000 0.001 0.001 6 0 no 0.060 0 0
1 60 VAL QG 12 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 65 LYS QB 27 no 100.0 0.0 0.000 0.002 0.002 6 0 no 0.184 0 0
1 66 HIS QB 26 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.046 0 0
1 71 VAL QG 11 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 77 LYS QG 51 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.031 0 0
1 78 VAL QG 1 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.000 0 0
1 80 GLU QB 19 no 0.0 0.0 0.000 0.002 0.002 8 4 no 0.087 0 0
1 80 GLU QG 50 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.067 0 0
1 81 VAL QG 18 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
1 82 GLU QB 10 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.047 0 0
1 83 GLY QA 49 no 100.0 100.0 0.009 0.009 0.000 4 0 no 0.000 0 0
1 84 ASP QB 25 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 86 GLN QG 48 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.031 0 0
1 89 GLU QB 24 no 100.0 0.0 0.000 0.007 0.007 6 0 no 0.103 0 0
1 89 GLU QG 9 no 100.0 0.0 0.000 0.001 0.001 8 0 no 0.053 0 0
1 91 TYR QB 8 no 100.0 0.0 0.000 0.010 0.010 8 0 no 0.114 0 0
1 92 GLU QG 47 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.059 0 0
1 96 LYS QG 46 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 100 ASP QB 45 no 100.0 0.0 0.000 0.002 0.002 4 0 no 0.083 0 0
1 101 ASN QB 23 no 100.0 0.0 0.000 0.011 0.011 6 0 no 0.184 0 0
1 102 ASN QB 22 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.042 0 0
1 104 LYS QB 44 no 100.0 0.0 0.000 0.002 0.002 4 0 no 0.078 0 0
1 110 LEU QD 66 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 122 ARG QB 7 no 100.0 0.0 0.000 0.001 0.001 8 0 no 0.094 0 0
1 125 GLN QG 43 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.021 0 0
1 127 LEU QD 21 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 128 ASN QB 6 no 100.0 0.0 0.000 0.004 0.004 8 0 no 0.111 0 0
1 135 ASP QB 20 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.040 0 0
1 141 VAL QG 65 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 148 LYS QB 42 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.108 0 0
1 151 GLU QG 41 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 152 MET QB 40 no 100.0 0.0 0.000 0.003 0.003 4 0 no 0.111 0 0
1 152 MET QG 64 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 154 LEU QD 39 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 155 LYS QG 36 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.010 0 0
1 156 GLU QB 5 no 100.0 0.0 0.000 0.001 0.001 8 0 no 0.063 0 0
1 156 GLU QG 38 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.001 0 0
1 158 VAL QG 4 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 162 GLU QG 37 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
stop_
save_
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