NMR Restraints Grid
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NMR Restraints Grid |
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Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | in_recoord | stage | program | type | subtype | subsubtype |
|
|
378851 |
1hn6   |
4787 | cing | recoord | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_1hn6
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 57
_Stereo_assign_list.Swap_count 0
_Stereo_assign_list.Swap_percentage 0.0
_Stereo_assign_list.Deassign_count 2
_Stereo_assign_list.Deassign_percentage 3.5
_Stereo_assign_list.Model_count 20
_Stereo_assign_list.Total_e_low_states 2.722
_Stereo_assign_list.Total_e_high_states 4.028
_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 VAL QG 57 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 4 ASN QD 56 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 5 ASN QD 5 no 100.0 0.0 0.000 0.001 0.001 6 4 no 0.102 0 0
1 7 PRO QD 55 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 8 CYS QB 2 no 100.0 0.0 0.000 0.055 0.055 8 4 no 0.350 0 0
1 10 LEU QD 24 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 13 ASP QB 23 no 100.0 0.0 0.000 0.002 0.002 4 0 no 0.179 0 0
1 14 GLU QB 54 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 14 GLU QG 53 no 100.0 0.0 0.000 0.428 0.428 2 0 yes 0.699 0 17
1 17 LYS QB 52 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.026 0 0
1 20 GLU QB 51 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 20 GLU QG 50 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 21 ARG QB 49 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 21 ARG QG 48 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 22 GLU QB 22 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 22 GLU QG 21 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 26 ILE QG 47 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 28 LEU QD 46 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 29 ASN QD 45 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 34 GLU QG 20 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 35 GLY QA 44 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 36 ASN QD 43 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 39 ILE QG 19 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.094 0 0
1 40 ILE QG 42 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 44 ILE QG 41 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 45 PHE QB 18 no 0.0 0.0 0.000 0.003 0.003 4 0 no 0.108 0 0
1 47 SER QB 4 no 100.0 0.0 0.000 0.004 0.004 6 0 no 0.201 0 0
1 49 ASP QB 17 no 85.0 34.3 0.112 0.325 0.214 4 0 no 0.637 0 4
1 50 LYS QG 25 no 85.0 94.6 0.385 0.407 0.022 3 0 no 0.225 0 0
1 52 SER QB 16 no 100.0 0.0 0.000 0.063 0.063 4 0 no 0.419 0 0
1 53 LEU QD 3 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 55 CYS QB 15 no 100.0 92.0 0.484 0.526 0.042 4 0 no 0.295 0 0
1 56 PRO QD 40 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 57 CYS QB 14 no 100.0 0.0 0.000 1.454 1.454 4 0 yes 1.419 18 20
1 60 GLU QB 39 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 61 MET QG 38 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 62 VAL QG 37 no 75.0 96.8 0.155 0.160 0.005 2 0 no 0.144 0 0
1 63 SER QB 36 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 64 ASN QD 1 no 0.0 0.0 0.000 0.005 0.005 10 0 no 0.131 0 0
1 67 CYS QB 13 no 95.0 99.1 0.113 0.114 0.001 4 0 no 0.072 0 0
1 69 PHE QB 12 no 90.0 77.2 0.022 0.029 0.007 4 0 no 0.313 0 0
1 70 PHE QB 11 no 55.0 14.0 0.035 0.252 0.217 4 0 no 0.715 0 9
1 71 VAL QG 10 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 72 CYS QB 9 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 74 CYS QB 35 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 75 VAL QG 34 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 81 VAL QG 33 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 86 GLU QB 32 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 87 VAL QG 31 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 88 VAL QG 30 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 89 VAL QG 8 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 93 TYR QB 29 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.009 0 0
1 96 GLU QB 7 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 97 TYR QB 6 no 0.0 0.0 0.000 0.199 0.199 4 0 no 0.664 0 8
1 100 ILE QG 28 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.052 0 0
1 101 PRO QD 27 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 105 PRO QD 26 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
stop_
save_
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