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 |
|
|
527874 |
2rs2   |
11450 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2rs2
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 103
_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 0.000
_Stereo_assign_list.Total_e_high_states 23.136
_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 26 CYS QB 37 no 100.0 0.0 0.000 0.000 0.000 12 6 no 0.000 0 0
1 27 LYS QB 62 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 27 LYS QE 70 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 27 LYS QG 53 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
1 28 MET QB 23 no 100.0 100.0 0.419 0.419 0.000 15 3 no 0.000 0 0
1 28 MET QG 7 no 100.0 100.0 0.921 0.921 0.000 29 8 no 0.000 0 0
1 29 PHE QB 27 no 65.0 100.0 0.004 0.004 0.000 13 0 no 0.000 0 0
1 30 ILE QG 10 no 100.0 100.0 0.683 0.683 0.000 21 5 no 0.000 0 0
1 31 GLY QA 101 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 33 LEU QB 52 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
1 33 LEU QD 16 no 100.0 0.0 0.000 0.000 0.000 18 6 no 0.000 0 0
1 34 SER QB 45 no 100.0 0.0 0.000 0.000 0.000 10 6 no 0.000 0 0
1 36 GLN QG 100 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 39 GLN QB 25 no 100.0 100.0 0.019 0.019 0.000 15 4 no 0.000 0 0
1 39 GLN QE 83 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
1 40 GLU QB 81 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 40 GLU QG 80 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 41 GLY QA 31 no 100.0 100.0 1.539 1.539 0.000 13 7 no 0.000 0 0
1 42 LEU QB 18 no 100.0 100.0 0.429 0.429 0.000 17 5 no 0.000 0 0
1 42 LEU QD 8 no 100.0 0.0 0.000 0.000 0.000 29 10 no 0.000 0 0
1 43 ARG QD 20 no 100.0 100.0 0.335 0.335 0.000 16 4 no 0.000 0 0
1 43 ARG QG 46 no 100.0 100.0 0.424 0.424 0.000 9 2 no 0.000 0 0
1 44 GLU QB 47 no 100.0 100.0 0.482 0.482 0.000 9 4 no 0.000 0 0
1 44 GLU QG 49 no 100.0 0.0 0.000 0.000 0.000 8 2 no 0.000 0 0
1 45 TYR QB 26 no 100.0 100.0 0.361 0.361 0.000 14 6 no 0.000 0 0
1 46 PHE QB 11 no 100.0 100.0 0.070 0.070 0.000 20 9 no 0.000 0 0
1 47 GLY QA 103 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 48 GLN QE 99 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 48 GLN QG 61 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 49 PHE QB 19 no 100.0 100.0 0.164 0.164 0.000 16 2 no 0.000 0 0
1 50 GLY QA 29 no 65.0 100.0 0.043 0.043 0.000 13 3 no 0.000 0 0
1 51 GLU QB 66 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.000 0 0
1 51 GLU QG 60 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 52 VAL QG 1 no 100.0 100.0 1.309 1.309 0.000 44 15 no 0.000 0 0
1 53 LYS QB 48 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 53 LYS QE 98 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 53 LYS QG 79 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 54 GLU QG 36 no 100.0 0.0 0.000 0.000 0.000 12 4 no 0.000 0 0
1 56 LEU QD 9 no 100.0 100.0 0.293 0.293 0.000 23 8 no 0.000 0 0
1 57 VAL QG 5 no 100.0 100.0 2.606 2.606 0.000 36 9 no 0.000 0 0
1 58 MET QB 39 no 100.0 100.0 0.565 0.565 0.000 11 1 no 0.000 0 0
1 58 MET QG 13 no 95.0 100.0 0.138 0.138 0.000 19 6 no 0.000 0 0
1 59 ARG QD 55 no 30.0 100.0 0.022 0.022 0.000 7 0 no 0.000 0 0
1 59 ARG QG 102 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 60 ASP QB 41 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.000 0 0
1 61 PRO QB 84 no 15.0 100.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 61 PRO QD 97 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 61 PRO QG 78 no 100.0 100.0 0.247 0.247 0.000 4 0 no 0.000 0 0
1 62 LEU QB 44 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.000 0 0
1 62 LEU QD 51 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
1 64 LYS QD 96 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 64 LYS QG 59 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 65 ARG QD 95 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 66 SER QB 65 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.000 0 0
1 67 ARG QB 77 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 67 ARG QD 94 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 67 ARG QG 93 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 68 GLY QA 92 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 69 PHE QB 56 no 100.0 100.0 0.025 0.025 0.000 7 1 no 0.000 0 0
1 70 GLY QA 12 no 100.0 100.0 1.013 1.013 0.000 20 10 no 0.000 0 0
1 71 PHE QB 22 no 100.0 0.0 0.000 0.000 0.000 15 2 no 0.000 0 0
1 72 VAL QG 2 no 100.0 100.0 0.538 0.538 0.000 43 16 no 0.000 0 0
1 74 PHE QB 17 no 100.0 100.0 0.570 0.570 0.000 18 7 no 0.000 0 0
1 75 MET QB 76 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 75 MET QG 43 no 30.0 100.0 0.304 0.304 0.000 10 2 no 0.000 0 0
1 77 GLN QB 54 no 100.0 100.0 0.069 0.069 0.000 7 0 no 0.000 0 0
1 77 GLN QE 64 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.000 0 0
1 79 GLY QA 24 no 100.0 100.0 0.295 0.295 0.000 15 4 no 0.000 0 0
1 80 VAL QG 4 no 100.0 100.0 0.891 0.891 0.000 37 10 no 0.000 0 0
1 81 ASP QB 42 no 100.0 0.0 0.000 0.000 0.000 10 2 no 0.000 0 0
1 82 LYS QG 28 no 100.0 100.0 2.206 2.206 0.000 13 2 no 0.000 0 0
1 83 VAL QG 3 no 100.0 100.0 1.562 1.562 0.000 41 9 no 0.000 0 0
1 84 LEU QB 50 no 100.0 100.0 0.431 0.431 0.000 8 3 no 0.000 0 0
1 84 LEU QD 14 no 100.0 100.0 0.463 0.463 0.000 18 3 no 0.000 0 0
1 86 GLN QB 75 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 86 GLN QE 69 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 86 GLN QG 35 no 100.0 0.0 0.000 0.000 0.000 12 4 no 0.000 0 0
1 88 ARG QB 58 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 88 ARG QG 57 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 89 HIS QB 21 no 100.0 0.0 0.000 0.000 0.000 16 6 no 0.000 0 0
1 90 GLU QB 74 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 91 LEU QB 33 no 100.0 100.0 1.377 1.377 0.000 12 2 no 0.000 0 0
1 91 LEU QD 6 no 100.0 100.0 0.077 0.077 0.000 31 8 no 0.000 0 0
1 92 ASP QB 68 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 93 SER QB 73 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 94 LYS QB 40 no 100.0 100.0 0.031 0.031 0.000 10 0 no 0.000 0 0
1 94 LYS QD 91 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 94 LYS QG 32 no 100.0 100.0 1.051 1.051 0.000 12 2 no 0.000 0 0
1 96 ILE QG 67 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 97 ASP QB 90 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 98 PRO QB 30 no 100.0 100.0 0.066 0.066 0.000 13 4 no 0.000 0 0
1 98 PRO QD 38 no 100.0 0.0 0.000 0.000 0.000 11 1 no 0.000 0 0
1 98 PRO QG 15 no 100.0 100.0 1.051 1.051 0.000 18 5 no 0.000 0 0
1 99 LYS QB 89 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 100 VAL QG 34 no 100.0 0.0 0.000 0.000 0.000 12 4 no 0.000 0 0
1 102 PHE QB 82 no 65.0 100.0 0.043 0.043 0.000 4 2 no 0.000 0 0
1 103 PRO QB 88 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 103 PRO QD 63 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.000 0 0
1 104 ARG QB 72 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 105 ARG QB 71 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 105 ARG QD 87 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 107 GLN QB 86 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 108 PRO QD 85 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
stop_
save_
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