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 |
|
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480219 |
2l2s   |
17151 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2l2s
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 78
_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 0.025
_Stereo_assign_list.Total_e_high_states 103.214
_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 8 VAL QG 26 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.003 0 0
1 14 LEU QB 75 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.018 0 0
1 14 LEU QD 38 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.014 0 0
1 15 LYS QE 25 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 15 LYS QG 55 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 16 TYR QB 21 no 100.0 100.0 2.222 2.223 0.001 9 1 no 0.083 0 0
1 19 LEU QD 37 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 22 GLY QA 78 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.016 0 0
1 24 GLY QA 15 no 100.0 99.9 1.387 1.388 0.001 11 4 no 0.089 0 0
1 28 ARG QB 74 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 30 GLY QA 54 no 100.0 100.0 2.443 2.443 0.000 4 0 no 0.018 0 0
1 31 GLN QG 73 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 33 VAL QG 36 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 35 VAL QG 2 no 100.0 100.0 25.044 25.047 0.002 26 1 no 0.072 0 0
1 36 HIS QB 53 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 37 TYR QB 22 no 100.0 100.0 1.049 1.049 0.000 9 3 no 0.000 0 0
1 39 GLY QA 7 no 100.0 99.9 2.650 2.653 0.004 15 1 no 0.083 0 0
1 40 TRP QB 52 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 41 LEU QB 41 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.003 0 0
1 41 LEU QD 3 no 100.0 100.0 8.676 8.676 0.000 23 10 no 0.016 0 0
1 45 GLN QB 77 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 45 GLN QG 60 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
1 46 LYS QB 20 no 100.0 100.0 0.714 0.714 0.000 10 0 no 0.009 0 0
1 46 LYS QG 11 no 100.0 100.0 1.764 1.764 0.000 13 0 no 0.004 0 0
1 47 PHE QB 43 no 100.0 100.0 1.188 1.188 0.000 5 0 no 0.014 0 0
1 48 ASP QB 35 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.060 0 0
1 49 SER QB 34 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.002 0 0
1 51 LYS QB 72 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 51 LYS QG 33 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 55 ASP QB 71 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.052 0 0
1 56 PRO QB 40 no 100.0 100.0 0.935 0.935 0.000 6 2 no 0.000 0 0
1 56 PRO QD 51 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.059 0 0
1 56 PRO QG 70 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 57 PHE QB 50 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 59 PHE QB 28 no 100.0 100.0 0.512 0.513 0.000 7 2 no 0.038 0 0
1 60 VAL QG 32 no 100.0 0.0 0.000 0.002 0.002 6 0 no 0.192 0 0
1 61 LEU QB 49 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 61 LEU QD 19 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.007 0 0
1 65 MET QB 59 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.011 0 0
1 65 MET QG 58 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.006 0 0
1 66 VAL QG 1 no 100.0 100.0 24.015 24.015 0.000 34 10 no 0.038 0 0
1 69 GLY QA 69 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.005 0 0
1 70 TRP QB 12 no 100.0 100.0 0.418 0.418 0.000 13 4 no 0.000 0 0
1 72 GLU QB 68 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 74 VAL QG 18 no 100.0 0.0 0.000 0.001 0.001 10 0 no 0.101 0 0
1 75 GLN QB 48 no 100.0 100.0 2.385 2.385 0.000 4 0 no 0.000 0 0
1 75 GLN QG 67 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 78 LYS QB 6 no 100.0 100.0 2.200 2.200 0.000 18 5 no 0.016 0 0
1 78 LYS QD 57 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
1 78 LYS QG 24 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.002 0 0
1 79 VAL QG 4 no 100.0 100.0 4.438 4.438 0.000 22 5 no 0.011 0 0
1 80 GLY QA 76 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 85 LEU QB 8 no 100.0 99.8 1.864 1.867 0.003 15 8 no 0.087 0 0
1 85 LEU QD 39 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.000 0 0
1 88 PRO QG 42 no 100.0 100.0 0.441 0.441 0.000 5 0 no 0.000 0 0
1 89 PRO QG 66 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 91 LEU QB 23 no 100.0 0.0 0.000 0.002 0.002 8 0 no 0.063 0 0
1 91 LEU QD 31 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 92 GLY QA 10 no 100.0 100.0 4.501 4.502 0.000 13 0 no 0.038 0 0
1 93 TYR QB 47 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.002 0 0
1 94 GLY QA 65 no 100.0 100.0 1.632 1.632 0.000 2 0 no 0.011 0 0
1 96 ARG QD 64 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 96 ARG QG 30 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 97 GLY QA 46 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 99 GLY QA 63 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 103 PRO QB 27 no 100.0 99.9 2.083 2.085 0.002 8 2 no 0.114 0 0
1 103 PRO QD 14 no 100.0 0.0 0.000 0.000 0.000 12 4 no 0.034 0 0
1 104 PRO QB 61 no 100.0 100.0 0.885 0.885 0.000 3 0 no 0.000 0 0
1 104 PRO QD 56 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
1 104 PRO QG 62 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 108 LEU QB 45 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 108 LEU QD 44 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.005 0 0
1 110 PHE QB 9 no 100.0 99.6 1.654 1.660 0.006 14 4 no 0.087 0 0
1 111 GLU QB 17 no 0.0 0.0 0.000 0.000 0.000 10 0 no 0.017 0 0
1 111 GLU QG 29 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.026 0 0
1 112 VAL QG 13 no 100.0 0.0 0.000 0.000 0.000 12 4 no 0.000 0 0
1 114 LEU QD 16 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.038 0 0
1 115 LEU QD 5 no 100.0 100.0 8.088 8.088 0.000 19 2 no 0.037 0 0
stop_
save_
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