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 |
|
|
479724 |
2rr4   |
11115 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2rr4
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 98
_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 41.137
_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 9 ILE QG 81 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 10 SER QB 92 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 11 GLY QA 91 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 12 PHE QB 80 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 14 GLN QB 79 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 14 GLN QG 68 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 15 CYS QB 97 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 16 LEU QB 61 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
1 16 LEU QD 11 no 100.0 0.0 0.000 0.000 0.000 24 14 no 0.000 0 0
1 17 VAL QG 2 no 100.0 100.0 0.677 0.677 0.000 40 21 no 0.000 0 0
1 18 TRP QB 19 no 100.0 100.0 0.660 0.660 0.000 20 0 no 0.000 0 0
1 19 VAL QG 1 no 5.0 100.0 0.000 0.000 0.000 42 20 no 0.000 0 0
1 20 GLN QB 98 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0
1 20 GLN QE 71 no 100.0 0.0 0.000 0.000 0.000 6 6 no 0.000 0 0
1 20 GLN QG 12 no 100.0 100.0 0.179 0.179 0.000 22 8 no 0.000 0 0
1 21 CYS QB 5 no 100.0 100.0 0.754 0.754 0.000 27 9 no 0.000 0 0
1 22 SER QB 57 no 100.0 0.0 0.000 0.000 0.000 9 0 no 0.000 0 0
1 23 PHE QB 39 no 100.0 100.0 0.346 0.346 0.000 14 6 no 0.000 0 0
1 24 PRO QB 74 no 100.0 100.0 0.192 0.192 0.000 5 0 no 0.000 0 0
1 24 PRO QD 38 no 100.0 100.0 0.379 0.379 0.000 14 5 no 0.000 0 0
1 24 PRO QG 67 no 100.0 100.0 0.503 0.503 0.000 6 0 no 0.000 0 0
1 25 ASN QB 66 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 25 ASN QD 90 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 26 CYS QB 21 no 100.0 100.0 1.939 1.939 0.000 20 8 no 0.000 0 0
1 27 GLY QA 18 no 100.0 100.0 0.256 0.256 0.000 21 15 no 0.000 0 0
1 28 LYS QB 23 no 100.0 100.0 2.771 2.771 0.000 19 12 no 0.000 0 0
1 28 LYS QD 22 no 100.0 100.0 2.506 2.506 0.000 20 11 no 0.000 0 0
1 28 LYS QE 26 no 100.0 100.0 0.677 0.677 0.000 18 12 no 0.000 0 0
1 28 LYS QG 15 no 100.0 100.0 3.114 3.114 0.000 22 11 no 0.000 0 0
1 29 TRP QB 34 no 100.0 100.0 0.143 0.143 0.000 15 0 no 0.000 0 0
1 30 ARG QB 16 no 100.0 100.0 0.165 0.165 0.000 22 14 no 0.000 0 0
1 30 ARG QD 7 no 100.0 100.0 0.006 0.006 0.000 26 13 no 0.000 0 0
1 30 ARG QG 53 no 100.0 0.0 0.000 0.000 0.000 10 2 no 0.000 0 0
1 30 ARG QH1 52 no 55.0 100.0 0.001 0.001 0.000 11 8 no 0.000 0 0
1 30 ARG QH2 43 no 100.0 100.0 0.164 0.164 0.000 13 8 no 0.000 0 0
1 31 ARG QB 78 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 31 ARG QD 70 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 31 ARG QG 59 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 32 LEU QB 24 no 100.0 100.0 0.142 0.142 0.000 18 9 no 0.000 0 0
1 32 LEU QD 4 no 100.0 100.0 0.888 0.888 0.000 35 12 no 0.000 0 0
1 33 CYS QB 60 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
1 35 ASN QB 89 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 36 ILE QG 47 no 100.0 0.0 0.000 0.000 0.000 12 4 no 0.000 0 0
1 37 ASP QB 29 no 100.0 0.0 0.000 0.000 0.000 17 7 no 0.000 0 0
1 38 PRO QB 51 no 100.0 100.0 0.167 0.167 0.000 11 7 no 0.000 0 0
1 38 PRO QD 25 no 100.0 100.0 0.269 0.269 0.000 18 11 no 0.000 0 0
1 38 PRO QG 55 no 100.0 100.0 0.367 0.367 0.000 10 4 no 0.000 0 0
1 39 SER QB 82 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
1 40 VAL QG 20 no 100.0 100.0 0.077 0.077 0.000 20 6 no 0.000 0 0
1 41 LEU QB 17 no 100.0 100.0 1.498 1.498 0.000 21 12 no 0.000 0 0
1 41 LEU QD 3 no 100.0 100.0 3.052 3.052 0.000 38 22 no 0.000 0 0
1 42 PRO QB 88 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 42 PRO QD 30 no 100.0 100.0 0.486 0.486 0.000 17 10 no 0.000 0 0
1 42 PRO QG 41 no 100.0 100.0 0.688 0.688 0.000 13 6 no 0.000 0 0
1 43 ASP QB 87 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 44 ASN QB 69 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 44 ASN QD 83 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 45 TRP QB 14 no 100.0 100.0 0.977 0.977 0.000 22 11 no 0.000 0 0
1 46 SER QB 31 no 100.0 0.0 0.000 0.000 0.000 16 0 no 0.000 0 0
1 47 CYS QB 35 no 100.0 100.0 0.231 0.231 0.000 15 1 no 0.000 0 0
1 48 ASP QB 86 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 49 GLN QB 32 no 100.0 100.0 0.823 0.823 0.000 16 3 no 0.000 0 0
1 49 GLN QE 46 no 100.0 100.0 0.849 0.849 0.000 12 4 no 0.000 0 0
1 49 GLN QG 45 no 100.0 100.0 1.382 1.382 0.000 12 2 no 0.000 0 0
1 50 ASN QB 8 no 100.0 100.0 0.211 0.211 0.000 25 8 no 0.000 0 0
1 50 ASN QD 49 no 100.0 0.0 0.000 0.000 0.000 12 10 no 0.000 0 0
1 52 ASP QB 28 no 100.0 100.0 0.014 0.014 0.000 17 6 no 0.000 0 0
1 53 VAL QG 27 no 100.0 100.0 1.788 1.788 0.000 17 6 no 0.000 0 0
1 54 GLN QB 40 no 100.0 100.0 0.074 0.074 0.000 13 1 no 0.000 0 0
1 54 GLN QG 44 no 100.0 100.0 0.953 0.953 0.000 12 2 no 0.000 0 0
1 55 TYR QB 10 no 100.0 100.0 2.253 2.253 0.000 24 12 no 0.000 0 0
1 56 ASN QB 13 no 100.0 100.0 1.008 1.008 0.000 22 10 no 0.000 0 0
1 56 ASN QD 56 no 100.0 0.0 0.000 0.000 0.000 10 6 no 0.000 0 0
1 57 ARG QB 6 no 100.0 100.0 2.099 2.099 0.000 26 10 no 0.000 0 0
1 57 ARG QD 48 no 100.0 0.0 0.000 0.000 0.000 12 6 no 0.000 0 0
1 57 ARG QG 50 no 100.0 100.0 2.025 2.025 0.000 11 1 no 0.000 0 0
1 58 CYS QB 37 no 100.0 100.0 1.138 1.138 0.000 14 4 no 0.000 0 0
1 59 ASP QB 54 no 100.0 100.0 0.386 0.386 0.000 10 4 no 0.000 0 0
1 60 ILE QG 9 no 100.0 100.0 0.366 0.366 0.000 24 11 no 0.000 0 0
1 61 PRO QB 77 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 61 PRO QD 36 no 100.0 100.0 0.025 0.025 0.000 14 4 no 0.000 0 0
1 62 GLU QB 42 no 100.0 100.0 0.516 0.516 0.000 13 7 no 0.000 0 0
1 62 GLU QG 33 no 100.0 0.0 0.000 0.000 0.000 16 6 no 0.000 0 0
1 63 GLU QB 65 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 63 GLU QG 64 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 65 TRP QB 73 no 100.0 0.0 0.000 0.000 0.000 5 0 no 0.000 0 0
1 68 LEU QB 76 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 68 LEU QD 63 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 69 GLU QB 85 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 69 GLU QG 84 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 2 ARG QB 58 no 100.0 100.0 0.891 0.891 0.000 8 0 no 0.000 0 0
2 2 ARG QD 62 no 45.0 100.0 0.061 0.061 0.000 7 1 no 0.001 0 0
2 2 ARG QG 72 no 100.0 0.0 0.000 0.000 0.000 5 0 no 0.000 0 0
2 5 GLN QB 75 no 100.0 0.0 0.000 0.000 0.000 5 2 no 0.000 0 0
2 5 GLN QE 96 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
2 8 ARG QB 95 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
2 8 ARG QD 94 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
2 8 ARG QG 93 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
stop_
save_
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