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 |
|
|
428400 |
2i7k   |
7287 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2i7k
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 66
_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 0.035
_Stereo_assign_list.Total_e_high_states 1.572
_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 GLN QB 65 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.072 0 0
1 6 GLN QE 44 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.021 0 0
1 8 PRO QB 64 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.061 0 0
1 9 LEU QB 43 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 10 GLN QE 5 no 100.0 0.0 0.000 0.000 0.000 12 0 no 0.029 0 0
1 13 LEU QB 63 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 13 LEU QD 22 no 55.0 99.9 0.073 0.073 0.000 6 0 no 0.033 0 0
1 14 ASN QD 42 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.016 0 0
1 15 GLN QE 62 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.001 0 0
1 16 LEU QB 41 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.023 0 0
1 16 LEU QD 45 no 60.0 100.0 0.303 0.303 0.000 3 0 no 0.021 0 0
1 19 GLN QB 61 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 19 GLN QE 40 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 19 GLN QG 60 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 20 LEU QD 4 no 55.0 99.9 0.542 0.543 0.000 12 0 no 0.044 0 0
1 21 GLN QE 39 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.046 0 0
1 25 PRO QB 59 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 25 PRO QD 21 no 0.0 0.0 0.000 0.008 0.008 6 0 no 0.103 0 0
1 26 SER QB 6 no 100.0 0.0 0.000 0.000 0.000 10 2 no 0.000 0 0
1 29 PHE QB 20 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 30 SER QB 38 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.024 0 0
1 31 PHE QB 19 no 100.0 0.0 0.000 0.002 0.002 6 0 no 0.075 0 0
1 32 PRO QD 58 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 33 VAL QG 2 no 100.0 100.0 0.021 0.021 0.000 15 0 no 0.163 0 0
1 35 ASP QB 37 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.057 0 0
1 39 PRO QB 57 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.015 0 0
1 39 PRO QD 18 no 100.0 0.0 0.000 0.001 0.001 6 0 no 0.044 0 0
1 40 GLY QA 36 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 41 TYR QB 17 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 41 TYR QD 35 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.047 0 0
1 42 SER QB 34 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.066 0 0
1 48 PRO QB 33 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 48 PRO QD 32 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 48 PRO QG 16 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 60 ASN QB 31 no 100.0 98.9 0.158 0.160 0.002 4 0 no 0.049 0 0
1 60 ASN QD 15 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 61 ASN QB 30 no 100.0 99.8 0.264 0.264 0.001 4 0 no 0.057 0 0
1 61 ASN QD 14 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.022 0 0
1 62 ASP QB 13 no 100.0 100.0 0.000 0.000 0.000 6 0 no 0.044 0 0
1 63 TYR QB 56 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 64 GLN QB 55 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 65 SER QB 29 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.073 0 0
1 68 GLU QG 54 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.015 0 0
1 69 LEU QD 12 no 100.0 0.0 0.000 0.001 0.001 6 0 no 0.074 0 0
1 70 LYS QB 11 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.004 0 0
1 72 ASN QB 28 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 72 ASN QD 27 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.039 0 0
1 75 LEU QB 53 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 75 LEU QD 8 no 100.0 0.0 0.000 0.000 0.000 7 0 no 0.063 0 0
1 77 CYS QB 26 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.061 0 0
1 79 ASN QB 10 no 100.0 0.0 0.000 0.004 0.004 6 0 no 0.084 0 0
1 79 ASN QD 3 no 100.0 0.0 0.000 0.008 0.008 14 0 no 0.111 0 0
1 83 TYR QB 52 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 84 ASN QB 25 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.042 0 0
1 86 PRO QD 24 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.056 0 0
1 90 TYR QB 23 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 95 LYS QB 51 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.001 0 0
1 97 LEU QD 1 no 85.0 99.9 0.071 0.071 0.000 17 2 no 0.021 0 0
1 98 LEU QD 66 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 101 GLY QA 9 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.014 0 0
1 102 MET QB 50 no 0.0 0.0 0.000 0.001 0.001 2 0 no 0.090 0 0
1 102 MET QG 49 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 103 LYS QG 48 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.071 0 0
1 105 LEU QB 47 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.028 0 0
1 105 LEU QD 7 no 65.0 100.0 0.104 0.104 0.000 8 0 no 0.014 0 0
1 107 GLN QE 46 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
stop_
save_
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