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 |
|
|
607404 |
2n8k   |
25853 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2n8k
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 101
_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 0.009
_Stereo_assign_list.Total_e_high_states 197.313
_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 49 no 100.0 0.0 0.000 0.000 0.000 8 2 no 0.000 0 0
1 5 GLY QA 59 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 8 GLN QE 65 no 100.0 100.0 1.754 1.754 0.000 5 0 no 0.000 0 0
1 8 GLN QG 25 no 100.0 100.0 1.146 1.146 0.000 12 0 no 0.000 0 0
1 9 CYS QB 14 no 100.0 100.0 2.950 2.950 0.000 16 4 no 0.007 0 0
1 10 LYS QB 84 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
1 10 LYS QG 48 no 100.0 0.0 0.000 0.001 0.001 8 2 no 0.139 0 0
1 11 PRO QB 54 no 100.0 100.0 0.544 0.544 0.000 7 2 no 0.001 0 0
1 11 PRO QD 22 no 100.0 99.8 0.981 0.983 0.002 14 4 no 0.139 0 0
1 11 PRO QG 100 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 12 ASN QB 32 no 100.0 100.0 1.147 1.147 0.000 11 4 no 0.001 0 0
1 12 ASN QD 63 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.001 0 0
1 13 SER QB 61 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.019 0 0
1 14 CYS QB 38 no 100.0 100.0 0.959 0.959 0.000 10 6 no 0.011 0 0
1 15 CYS QB 12 no 100.0 100.0 2.360 2.360 0.000 16 2 no 0.008 0 0
1 16 VAL QG 5 no 100.0 0.0 0.000 0.000 0.000 22 6 no 0.003 0 0
1 17 GLN QB 47 no 100.0 0.0 0.000 0.000 0.000 8 2 no 0.001 0 0
1 17 GLN QE 20 no 100.0 100.0 0.398 0.398 0.000 14 2 no 0.005 0 0
1 17 GLN QG 45 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.024 0 0
1 18 ASN QB 80 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 18 ASN QD 99 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.002 0 0
1 19 SER QB 79 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 22 LYS QB 98 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.003 0 0
1 22 LYS QG 78 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 23 GLY QA 64 no 100.0 100.0 0.464 0.464 0.000 5 0 no 0.012 0 0
1 24 LYS QB 97 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.001 0 0
1 25 ASP QB 77 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.026 0 0
1 26 SER QB 96 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 27 PRO QB 46 no 100.0 0.0 0.000 0.000 0.000 8 2 no 0.000 0 0
1 27 PRO QD 95 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 28 ARG QB 94 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 28 ARG QG 93 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 29 CYS QB 92 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 30 HIS QB 37 no 100.0 0.0 0.000 0.000 0.000 10 6 no 0.003 0 0
1 31 PRO QB 76 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.013 0 0
1 31 PRO QD 60 no 100.0 100.0 0.742 0.742 0.000 6 2 no 0.000 0 0
1 32 LEU QB 16 no 100.0 100.0 2.757 2.757 0.000 16 8 no 0.014 0 0
1 32 LEU QD 2 no 100.0 100.0 62.511 62.511 0.000 47 22 no 0.011 0 0
1 33 GLY QA 24 no 100.0 100.0 0.980 0.980 0.000 14 10 no 0.005 0 0
1 34 LYS QB 27 no 100.0 100.0 2.462 2.462 0.000 12 2 no 0.000 0 0
1 34 LYS QG 18 no 100.0 100.0 3.873 3.873 0.000 15 4 no 0.009 0 0
1 35 LEU QB 30 no 100.0 0.0 0.000 0.000 0.000 12 6 no 0.020 0 0
1 35 LEU QD 3 no 100.0 100.0 23.344 23.344 0.000 37 19 no 0.047 0 0
1 36 ASN QB 83 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
1 36 ASN QD 52 no 100.0 99.9 0.154 0.154 0.000 8 4 no 0.047 0 0
1 37 ASN QB 39 no 100.0 0.0 0.000 0.000 0.000 10 8 no 0.005 0 0
1 38 PRO QB 91 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.008 0 0
1 38 PRO QD 62 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 39 CYS QB 44 no 100.0 100.0 0.880 0.880 0.000 8 0 no 0.000 0 0
1 40 GLU QB 58 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.006 0 0
1 40 GLU QG 75 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.002 0 0
1 41 VAL QG 21 no 100.0 0.0 0.000 0.001 0.001 14 4 no 0.034 0 0
1 42 GLU QB 82 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
1 43 PRO QB 26 no 100.0 100.0 0.823 0.823 0.000 12 2 no 0.000 0 0
1 43 PRO QD 40 no 100.0 99.9 0.557 0.558 0.000 9 2 no 0.064 0 0
1 44 ASN QB 33 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.001 0 0
1 44 ASN QD 17 no 100.0 99.9 1.082 1.083 0.001 15 0 no 0.065 0 0
1 45 GLU QG 43 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.001 0 0
1 46 ASN QB 42 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.007 0 0
1 46 ASN QD 90 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 47 GLY QA 81 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
1 48 ILE QG 89 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 49 TYR QB 34 no 100.0 100.0 0.811 0.811 0.000 10 2 no 0.003 0 0
1 50 SER QB 57 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 51 GLN QB 74 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 51 GLN QG 73 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 52 HIS QB 72 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.009 0 0
1 53 CYS QB 10 no 100.0 100.0 3.683 3.683 0.000 17 11 no 0.000 0 0
1 54 PRO QB 53 no 100.0 100.0 1.873 1.873 0.000 7 2 no 0.011 0 0
1 54 PRO QD 19 no 100.0 100.0 1.757 1.757 0.000 15 8 no 0.000 0 0
1 54 PRO QG 31 no 100.0 100.0 3.612 3.612 0.000 12 8 no 0.012 0 0
1 55 CYS QB 15 no 100.0 100.0 4.932 4.932 0.000 16 8 no 0.002 0 0
1 56 GLY QA 23 no 100.0 100.0 2.981 2.981 0.000 14 9 no 0.021 0 0
1 57 GLU QG 56 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 58 GLY QA 71 no 100.0 100.0 0.638 0.638 0.000 4 0 no 0.000 0 0
1 59 LEU QB 7 no 100.0 100.0 3.891 3.891 0.000 20 10 no 0.014 0 0
1 59 LEU QD 1 no 100.0 100.0 45.471 45.471 0.000 53 23 no 0.021 0 0
1 60 SER QB 11 no 100.0 100.0 2.617 2.617 0.000 16 0 no 0.006 0 0
1 61 CYS QB 51 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.007 0 0
1 63 LYS QB 70 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 63 LYS QD 88 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 63 LYS QG 41 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 64 VAL QG 13 no 100.0 0.0 0.000 0.000 0.000 16 4 no 0.000 0 0
1 65 GLY QA 35 no 100.0 100.0 1.165 1.165 0.000 10 3 no 0.001 0 0
1 66 GLU QB 69 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 66 GLU QG 68 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.053 0 0
1 67 PRO QB 87 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 67 PRO QD 86 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 68 ASN QB 67 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 68 ASN QD 85 no 100.0 0.0 0.000 0.002 0.002 2 0 no 0.197 0 0
1 69 LYS QB 8 no 100.0 100.0 0.948 0.948 0.000 17 3 no 0.013 0 0
1 69 LYS QG 66 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 70 LEU QB 50 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
1 70 LEU QD 36 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.001 0 0
1 71 ARG QB 29 no 100.0 0.0 0.000 0.000 0.000 12 6 no 0.015 0 0
1 72 CYS QB 6 no 100.0 100.0 2.092 2.092 0.000 20 7 no 0.012 0 0
1 73 GLN QB 9 no 100.0 100.0 1.831 1.831 0.000 17 4 no 0.043 0 0
1 73 GLN QE 4 no 100.0 100.0 3.060 3.060 0.000 26 10 no 0.028 0 0
1 73 GLN QG 28 no 100.0 100.0 3.073 3.073 0.000 12 3 no 0.007 0 0
1 74 GLU QB 101 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 75 GLU QB 55 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.002 0 0
stop_
save_
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