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 |
|
|
510060 |
2rrn   |
11426 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2rrn
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 83
_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 0.011
_Stereo_assign_list.Total_e_high_states 251.512
_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 83 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 6 TYR QB 56 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 8 ILE QG 55 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 9 ASP QB 79 no 0.0 0.0 0.000 0.006 0.006 2 0 no 0.242 0 0
1 10 PHE QB 78 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 13 GLY QA 77 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 16 TYR QB 33 no 100.0 100.0 2.707 2.707 0.000 8 3 no 0.011 0 0
1 18 LEU QB 20 no 100.0 100.0 1.041 1.041 0.000 13 7 no 0.000 0 0
1 18 LEU QD 7 no 100.0 100.0 2.711 2.711 0.000 23 14 no 0.016 0 0
1 19 ARG QD 76 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 21 GLU QB 42 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.014 0 0
1 21 GLU QG 75 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.021 0 0
1 23 ASN QB 74 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.035 0 0
1 24 VAL QG 6 no 100.0 100.0 26.380 26.380 0.000 23 4 no 0.023 0 0
1 25 GLU QB 29 no 100.0 100.0 0.360 0.360 0.000 8 0 no 0.000 0 0
1 25 GLU QG 54 no 100.0 100.0 0.581 0.581 0.000 4 0 no 0.000 0 0
1 26 VAL QG 8 no 100.0 100.0 16.858 16.858 0.000 22 5 no 0.036 0 0
1 29 LEU QB 16 no 100.0 100.0 2.207 2.207 0.000 15 6 no 0.004 0 0
1 29 LEU QD 2 no 100.0 100.0 6.559 6.559 0.000 29 18 no 0.036 0 0
1 30 ARG QB 28 no 100.0 100.0 0.674 0.674 0.000 8 0 no 0.023 0 0
1 30 ARG QG 21 no 100.0 100.0 3.988 3.988 0.000 12 0 no 0.012 0 0
1 32 PHE QB 31 no 100.0 0.0 0.000 0.000 0.000 8 2 no 0.002 0 0
1 33 LEU QB 15 no 100.0 100.0 2.918 2.918 0.000 15 5 no 0.001 0 0
1 33 LEU QD 3 no 100.0 100.0 15.819 15.819 0.000 28 16 no 0.024 0 0
1 34 GLU QG 73 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 35 GLU QB 53 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 36 LYS QB 45 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.006 0 0
1 36 LYS QE 82 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.010 0 0
1 36 LYS QG 72 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 39 PRO QB 80 no 100.0 100.0 0.826 0.826 0.000 2 1 no 0.000 0 0
1 39 PRO QD 32 no 100.0 100.0 1.821 1.821 0.000 8 3 no 0.000 0 0
1 39 PRO QG 47 no 100.0 100.0 2.082 2.082 0.000 6 5 no 0.004 0 0
1 40 GLY QA 25 no 100.0 100.0 1.171 1.171 0.000 10 4 no 0.003 0 0
1 42 GLU QB 71 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 42 GLU QG 41 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.001 0 0
1 44 VAL QG 44 no 100.0 100.0 1.487 1.487 0.000 6 2 no 0.000 0 0
1 45 ILE QG 70 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 47 GLN QG 81 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.013 0 0
1 48 VAL QG 18 no 100.0 100.0 7.139 7.140 0.000 13 1 no 0.021 0 0
1 49 GLN QB 69 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 49 GLN QE 68 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 51 PRO QG 67 no 100.0 100.0 0.773 0.773 0.000 2 0 no 0.000 0 0
1 56 ARG QG 66 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.006 0 0
1 57 GLU QG 40 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.018 0 0
1 58 PHE QB 23 no 100.0 100.0 1.262 1.262 0.000 11 5 no 0.039 0 0
1 59 LEU QB 19 no 100.0 100.0 1.571 1.571 0.000 13 4 no 0.000 0 0
1 59 LEU QD 13 no 100.0 100.0 3.234 3.234 0.000 18 3 no 0.000 0 0
1 60 VAL QG 1 no 100.0 100.0 28.309 28.309 0.000 35 17 no 0.039 0 0
1 61 LYS QB 22 no 100.0 100.0 1.054 1.054 0.000 11 3 no 0.003 0 0
1 62 LEU QB 37 no 100.0 100.0 3.398 3.398 0.000 8 5 no 0.004 0 0
1 62 LEU QD 4 no 100.0 100.0 21.736 21.736 0.000 25 14 no 0.003 0 0
1 63 PRO QB 60 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 63 PRO QD 59 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
1 64 PRO QD 46 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 65 LEU QB 36 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
1 65 LEU QD 10 no 100.0 100.0 16.707 16.707 0.000 21 8 no 0.012 0 0
1 66 SER QB 65 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 68 GLU QB 52 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 69 ARG QB 24 no 100.0 100.0 0.470 0.470 0.000 10 3 no 0.000 0 0
1 69 ARG QD 64 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 69 ARG QG 43 no 100.0 99.7 1.376 1.380 0.003 6 1 no 0.226 0 0
1 70 ARG QB 51 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.005 0 0
1 71 LEU QB 35 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
1 71 LEU QD 17 no 100.0 100.0 10.816 10.816 0.000 14 5 no 0.000 0 0
1 72 GLU QB 63 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 73 LEU QB 34 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
1 73 LEU QD 5 no 100.0 100.0 11.249 11.249 0.000 24 12 no 0.016 0 0
1 74 GLU QB 30 no 100.0 100.0 1.789 1.789 0.000 8 2 no 0.000 0 0
1 74 GLU QG 62 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 75 ARG QG 50 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 76 LEU QB 49 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 76 LEU QD 9 no 100.0 100.0 14.403 14.403 0.000 22 7 no 0.027 0 0
1 77 PHE QB 39 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.028 0 0
1 80 GLU QB 61 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 80 GLU QG 58 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
1 81 LEU QB 27 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 81 LEU QD 11 no 100.0 100.0 11.705 11.705 0.000 20 8 no 0.010 0 0
1 82 LYS QB 48 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 85 VAL QG 12 no 100.0 100.0 17.548 17.548 0.000 19 5 no 0.001 0 0
1 86 LEU QB 57 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
1 86 LEU QD 14 no 100.0 100.0 5.113 5.113 0.000 16 2 no 0.002 0 0
1 88 SER QB 38 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 91 VAL QG 26 no 100.0 100.0 1.659 1.659 0.000 8 0 no 0.001 0 0
stop_
save_
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