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 |
|
|
573043 |
2mao   |
19366 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2mao
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 109
_Stereo_assign_list.Swap_count 3
_Stereo_assign_list.Swap_percentage 2.8
_Stereo_assign_list.Deassign_count 0
_Stereo_assign_list.Deassign_percentage 0.0
_Stereo_assign_list.Model_count 18
_Stereo_assign_list.Total_e_low_states 0.006
_Stereo_assign_list.Total_e_high_states 23.774
_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 4 GLN QB 105 no 33.3 100.0 0.116 0.116 0.000 2 1 no 0.000 0 0
1 5 LEU QB 54 no 72.2 100.0 0.162 0.162 0.000 12 7 no 0.000 0 0
1 5 LEU QD 77 no 100.0 84.2 0.000 0.000 0.000 8 5 no 0.014 0 0
1 7 ASP QB 32 no 100.0 100.0 0.549 0.549 0.000 16 6 no 0.000 0 0
1 8 GLN QB 65 no 100.0 100.0 1.547 1.547 0.000 9 1 no 0.000 0 0
1 8 GLN QE 45 yes 100.0 100.0 1.820 1.820 0.000 13 8 no 0.000 0 0
1 8 GLN QG 86 no 100.0 0.0 0.000 0.000 0.000 7 3 no 0.000 0 0
1 9 VAL QG 14 no 100.0 42.2 0.004 0.010 0.006 26 12 no 0.112 0 0
1 10 LEU QB 53 no 100.0 0.0 0.000 0.000 0.000 12 7 no 0.000 0 0
1 10 LEU QD 19 no 100.0 100.0 1.133 1.133 0.000 21 8 no 0.000 0 0
1 11 VAL QG 1 no 100.0 100.0 0.870 0.870 0.000 51 26 no 0.000 0 0
1 12 GLU QB 55 no 100.0 0.0 0.000 0.000 0.000 11 2 no 0.000 0 0
1 12 GLU QG 29 no 100.0 0.0 0.000 0.000 0.000 17 8 no 0.000 0 0
1 13 ARG QB 57 no 100.0 0.0 0.000 0.000 0.000 11 4 no 0.000 0 0
1 14 VAL QG 2 no 100.0 100.0 0.007 0.007 0.000 50 18 no 0.000 0 0
1 15 GLN QB 83 no 100.0 100.0 0.039 0.039 0.000 7 1 no 0.000 0 0
1 15 GLN QE 25 no 100.0 100.0 0.082 0.082 0.000 19 7 no 0.445 0 0
1 15 GLN QG 26 no 100.0 0.0 0.000 0.000 0.000 18 9 no 0.000 0 0
1 16 LYS QB 82 no 100.0 0.0 0.000 0.000 0.000 7 1 no 0.000 0 0
1 16 LYS QD 84 no 5.6 100.0 0.001 0.001 0.000 7 2 no 0.000 0 0
1 16 LYS QG 75 no 100.0 0.0 0.000 0.000 0.000 8 1 no 0.000 0 0
1 17 GLY QA 109 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 18 ASP QB 12 no 100.0 100.0 0.174 0.174 0.000 27 7 no 0.000 0 0
1 19 GLN QB 89 no 100.0 0.0 0.000 0.000 0.000 6 1 no 0.000 0 0
1 19 GLN QE 104 no 100.0 100.0 0.005 0.005 0.000 2 1 no 0.224 0 0
1 19 GLN QG 87 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 20 LYS QB 64 no 100.0 0.0 0.000 0.000 0.000 9 0 no 0.000 0 0
1 20 LYS QG 56 no 100.0 0.0 0.000 0.000 0.000 11 3 no 0.000 0 0
1 22 PHE QB 23 no 100.0 0.0 0.000 0.000 0.000 19 6 no 0.000 0 0
1 23 ASN QB 44 no 100.0 0.0 0.000 0.000 0.000 13 6 no 0.000 0 0
1 23 ASN QD 76 yes 100.0 100.0 0.300 0.300 0.000 8 4 no 0.000 0 0
1 24 LEU QB 62 no 100.0 0.0 0.000 0.000 0.000 10 5 no 0.000 0 0
1 24 LEU QD 52 no 100.0 100.0 0.221 0.221 0.000 12 6 no 0.000 0 0
1 25 LEU QB 21 no 100.0 0.0 0.000 0.000 0.000 20 10 no 0.000 0 0
1 25 LEU QD 3 no 100.0 100.0 0.613 0.613 0.000 50 23 no 0.000 0 0
1 26 VAL QG 6 no 100.0 100.0 0.255 0.255 0.000 43 15 no 0.000 0 0
1 27 VAL QG 20 no 100.0 0.0 0.000 0.000 0.000 20 9 no 0.000 0 0
1 28 ARG QB 80 no 100.0 0.0 0.000 0.000 0.000 7 0 no 0.000 0 0
1 28 ARG QD 49 no 100.0 100.0 0.048 0.048 0.000 12 3 no 0.000 0 0
1 28 ARG QG 60 no 100.0 0.0 0.000 0.000 0.000 10 2 no 0.000 0 0
1 29 TYR QB 39 no 100.0 0.0 0.000 0.000 0.000 14 4 no 0.000 0 0
1 30 GLN QB 31 no 100.0 0.0 0.000 0.000 0.000 16 6 no 0.000 0 0
1 30 GLN QE 36 yes 100.0 100.0 2.468 2.468 0.000 15 8 no 0.000 0 0
1 30 GLN QG 51 no 16.7 100.0 0.000 0.000 0.000 12 6 no 0.000 0 0
1 31 HIS QB 108 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 32 LYS QB 47 no 100.0 0.0 0.000 0.000 0.000 12 1 no 0.000 0 0
1 33 VAL QG 7 no 55.6 100.0 0.005 0.005 0.000 40 10 no 0.000 0 0
1 35 SER QB 37 no 100.0 100.0 1.669 1.669 0.000 14 2 no 0.000 0 0
1 36 LEU QB 69 no 100.0 100.0 0.966 0.966 0.000 9 3 no 0.000 0 0
1 36 LEU QD 16 no 100.0 100.0 0.288 0.288 0.000 23 6 no 0.000 0 0
1 37 VAL QG 11 no 100.0 100.0 0.117 0.117 0.000 27 6 no 0.000 0 0
1 38 SER QB 71 no 16.7 100.0 0.008 0.008 0.000 9 4 no 0.000 0 0
1 39 ARG QB 63 no 100.0 0.0 0.000 0.000 0.000 9 0 no 0.000 0 0
1 39 ARG QG 97 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 40 TYR QB 61 no 100.0 0.0 0.000 0.000 0.000 10 5 no 0.000 0 0
1 41 VAL QG 4 no 100.0 100.0 2.141 2.141 0.000 47 19 no 0.000 0 0
1 42 PRO QB 101 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 42 PRO QG 81 no 100.0 0.0 0.000 0.000 0.000 7 1 no 0.000 0 0
1 44 GLY QA 99 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
1 45 ASP QB 24 no 100.0 0.0 0.000 0.000 0.000 19 7 no 0.000 0 0
1 46 VAL QG 22 no 5.6 100.0 0.000 0.000 0.000 19 5 no 0.000 0 0
1 47 PRO QB 91 no 100.0 0.0 0.000 0.000 0.000 5 0 no 0.000 0 0
1 47 PRO QD 30 no 16.7 100.0 0.000 0.000 0.000 16 5 no 0.000 0 0
1 47 PRO QG 96 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 48 ASP QB 42 no 100.0 0.0 0.000 0.000 0.000 13 3 no 0.000 0 0
1 49 VAL QG 5 no 100.0 100.0 0.230 0.230 0.000 45 17 no 0.000 0 0
1 50 VAL QG 9 no 100.0 100.0 1.237 1.237 0.000 36 11 no 0.000 0 0
1 51 GLN QE 92 no 100.0 100.0 0.013 0.013 0.000 5 1 no 0.190 0 0
1 51 GLN QG 68 no 100.0 100.0 0.167 0.167 0.000 9 3 no 0.000 0 0
1 52 GLU QB 48 no 100.0 0.0 0.000 0.000 0.000 12 3 no 0.000 0 0
1 52 GLU QG 15 no 66.7 100.0 0.005 0.005 0.000 24 1 no 0.000 0 0
1 54 PHE QB 34 no 100.0 0.0 0.000 0.000 0.000 15 4 no 0.000 0 0
1 55 ILE QG 33 no 100.0 100.0 0.013 0.013 0.000 15 3 no 0.190 0 0
1 56 LYS QB 46 no 100.0 0.0 0.000 0.000 0.000 12 1 no 0.000 0 0
1 58 TYR QB 28 no 100.0 100.0 1.406 1.406 0.000 17 3 no 0.000 0 0
1 59 ARG QB 59 no 100.0 0.0 0.000 0.000 0.000 10 2 no 0.000 0 0
1 59 ARG QD 38 no 100.0 100.0 0.529 0.529 0.000 14 3 no 0.000 0 0
1 61 LEU QB 17 no 100.0 100.0 0.290 0.290 0.000 22 10 no 0.000 0 0
1 61 LEU QD 10 no 100.0 100.0 1.343 1.343 0.000 31 15 no 0.000 0 0
1 63 SER QB 73 no 27.8 100.0 0.001 0.001 0.000 8 0 no 0.000 0 0
1 64 PHE QB 35 no 72.2 100.0 0.089 0.089 0.000 15 8 no 0.000 0 0
1 65 ARG QB 107 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 66 GLY QA 95 no 22.2 100.0 0.188 0.188 0.000 4 0 no 0.000 0 0
1 70 PHE QB 100 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 71 TYR QB 67 no 100.0 0.0 0.000 0.000 0.000 9 2 no 0.000 0 0
1 73 TRP QB 79 no 100.0 100.0 0.219 0.219 0.000 7 0 no 0.000 0 0
1 74 LEU QB 41 no 100.0 0.0 0.000 0.000 0.000 13 3 no 0.000 0 0
1 74 LEU QD 8 no 100.0 100.0 0.566 0.566 0.000 37 8 no 0.000 0 0
1 75 TYR QB 58 no 100.0 100.0 0.056 0.056 0.000 10 2 no 0.000 0 0
1 76 ARG QB 70 no 100.0 0.0 0.000 0.000 0.000 9 4 no 0.000 0 0
1 77 ILE QG 40 no 55.6 100.0 0.048 0.048 0.000 13 0 no 0.000 0 0
1 79 VAL QG 13 no 100.0 0.0 0.000 0.000 0.000 26 7 no 0.000 0 0
1 80 ASN QB 66 no 100.0 100.0 0.102 0.102 0.000 9 2 no 0.000 0 0
1 80 ASN QD 43 no 100.0 0.0 0.000 0.000 0.000 13 5 no 0.000 0 0
1 83 LYS QB 74 no 100.0 100.0 0.197 0.197 0.000 8 1 no 0.000 0 0
1 83 LYS QE 85 no 100.0 0.0 0.000 0.000 0.000 7 3 no 0.000 0 0
1 83 LYS QG 90 no 100.0 0.0 0.000 0.000 0.000 6 3 no 0.000 0 0
1 84 ASN QD 78 no 100.0 100.0 0.001 0.001 0.000 7 0 no 0.119 0 0
1 85 TYR QB 72 no 100.0 100.0 1.193 1.193 0.000 9 5 no 0.000 0 0
1 86 LEU QB 50 no 94.4 100.0 0.013 0.013 0.000 12 5 no 0.000 0 0
1 86 LEU QD 18 no 16.7 100.0 0.127 0.127 0.000 21 8 no 0.000 0 0
1 87 VAL QG 27 no 100.0 0.0 0.000 0.000 0.000 17 1 no 0.000 0 0
1 89 GLN QB 94 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 89 GLN QE 88 no 100.0 100.0 0.007 0.007 0.000 6 1 no 0.251 0 0
1 91 ARG QG 93 no 38.9 100.0 0.047 0.047 0.000 4 0 no 0.000 0 0
1 92 ARG QB 102 no 33.3 100.0 0.024 0.024 0.000 3 1 no 0.000 0 0
1 92 ARG QG 98 no 100.0 0.0 0.000 0.000 0.000 4 1 no 0.000 0 0
1 94 GLU QB 103 no 22.2 100.0 0.048 0.048 0.000 2 0 no 0.000 0 0
1 94 GLU QG 106 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
stop_
save_
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