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 |
|
|
415972 |
2di7   |
10333 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2di7
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 116
_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 0.008
_Stereo_assign_list.Total_e_high_states 267.291
_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 12 GLU QB 80 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 12 GLU QG 52 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 13 ARG QG 51 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.011 0 0
1 14 GLN QB 50 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 15 LEU QB 22 no 100.0 100.0 1.545 1.545 0.000 12 4 no 0.003 0 0
1 15 LEU QD 3 no 100.0 100.0 13.039 13.039 0.000 34 8 no 0.014 0 0
1 16 SER QB 33 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.010 0 0
1 17 PRO QD 79 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 17 PRO QG 55 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.000 0 0
1 19 LYS QB 39 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.012 0 0
1 19 LYS QE 78 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.060 0 0
1 20 SER QB 18 no 100.0 100.0 0.568 0.568 0.000 14 4 no 0.006 0 0
1 21 GLU QB 49 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.006 0 0
1 21 GLU QG 54 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.052 0 0
1 22 ILE QG 15 no 100.0 100.0 2.028 2.028 0.000 16 5 no 0.003 0 0
1 23 TRP QB 114 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 24 GLY QA 113 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 25 PRO QB 112 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 25 PRO QG 111 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.005 0 0
1 27 LEU QB 29 no 100.0 0.0 0.000 0.000 0.000 10 6 no 0.000 0 0
1 27 LEU QD 11 no 100.0 100.0 10.721 10.721 0.000 20 8 no 0.059 0 0
1 28 LYS QB 85 no 0.0 0.0 0.000 0.000 0.000 4 2 no 0.049 0 0
1 28 LYS QG 48 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.003 0 0
1 31 VAL QG 28 no 100.0 100.0 15.204 15.204 0.000 10 2 no 0.007 0 0
1 32 VAL QG 20 no 100.0 100.0 6.406 6.406 0.000 12 0 no 0.000 0 0
1 33 LEU QB 60 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 33 LEU QD 38 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
1 34 PRO QB 110 no 100.0 100.0 1.498 1.498 0.000 2 0 no 0.000 0 0
1 37 TYR QB 109 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 38 PHE QB 108 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 39 TYR QB 107 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 40 ILE QG 13 no 100.0 100.0 1.182 1.182 0.000 18 6 no 0.004 0 0
1 41 GLN QB 34 no 100.0 100.0 1.449 1.449 0.000 8 1 no 0.000 0 0
1 41 GLN QE 77 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 41 GLN QG 27 no 100.0 0.0 0.000 0.000 0.000 10 2 no 0.000 0 0
1 43 VAL QG 1 no 100.0 100.0 38.039 38.039 0.000 41 15 no 0.012 0 0
1 44 ASP QB 76 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.003 0 0
1 47 GLY QA 84 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
1 48 ASN QB 75 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.002 0 0
1 48 ASN QD 74 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 49 LYS QB 26 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.030 0 0
1 49 LYS QG 36 no 100.0 0.0 0.000 0.000 0.000 8 2 no 0.000 0 0
1 50 PHE QB 47 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 52 SER QB 106 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 53 SER QB 105 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.008 0 0
1 54 PRO QB 40 no 100.0 100.0 0.958 0.958 0.000 8 6 no 0.006 0 0
1 54 PRO QD 73 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 54 PRO QG 21 no 100.0 100.0 0.963 0.963 0.000 12 4 no 0.003 0 0
1 55 GLY QA 83 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.001 0 0
1 56 GLU QB 46 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.019 0 0
1 57 LYS QB 72 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 57 LYS QD 104 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 58 VAL QG 5 no 100.0 100.0 13.112 13.112 0.000 31 14 no 0.010 0 0
1 59 PHE QB 53 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.000 0 0
1 60 GLN QB 71 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 60 GLN QG 45 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.006 0 0
1 61 VAL QG 4 no 100.0 100.0 11.594 11.594 0.000 31 10 no 0.007 0 0
1 62 LYS QB 82 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
1 62 LYS QG 35 no 100.0 0.0 0.000 0.000 0.000 8 2 no 0.000 0 0
1 63 VAL QG 9 no 100.0 100.0 19.891 19.891 0.000 25 7 no 0.046 0 0
1 66 PRO QB 103 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 66 PRO QD 44 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 67 GLU QB 70 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.037 0 0
1 68 GLU QG 69 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.003 0 0
1 69 GLN QB 102 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 69 GLN QG 68 no 100.0 0.0 0.000 0.002 0.002 4 0 no 0.204 0 0
1 72 ARG QG 101 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 73 VAL QG 8 no 100.0 100.0 16.978 16.978 0.000 25 6 no 0.001 0 0
1 74 GLY QA 100 no 100.0 100.0 0.370 0.370 0.000 2 0 no 0.000 0 0
1 75 VAL QG 7 no 100.0 100.0 26.556 26.556 0.000 27 5 no 0.000 0 0
1 76 GLN QB 67 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.003 0 0
1 76 GLN QG 43 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 77 VAL QG 66 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 79 ASP QB 99 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 80 ARG QB 65 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 80 ARG QG 42 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.068 0 0
1 81 LYS QE 87 no 100.0 0.0 0.000 0.001 0.001 4 4 no 0.169 0 0
1 81 LYS QG 59 no 100.0 0.0 0.000 0.001 0.001 6 4 no 0.169 0 0
1 83 GLY QA 98 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 84 SER QB 97 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 85 PHE QB 64 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.002 0 0
1 86 ILE QG 63 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 87 VAL QG 6 no 100.0 100.0 15.913 15.913 0.000 29 7 no 0.002 0 0
1 88 ARG QB 96 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 89 TYR QB 58 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 90 ARG QB 95 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 90 ARG QD 94 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 91 MET QB 93 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 91 MET QG 92 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.021 0 0
1 95 TYR QB 116 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.009 0 0
1 97 ASN QB 32 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.005 0 0
1 98 LEU QB 115 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 98 LEU QD 17 no 100.0 100.0 3.322 3.322 0.000 15 7 no 0.046 0 0
1 99 LYS QB 19 no 100.0 100.0 0.788 0.788 0.000 12 0 no 0.009 0 0
1 100 VAL QG 10 no 100.0 100.0 20.028 20.028 0.000 24 6 no 0.011 0 0
1 101 GLU QB 14 no 100.0 100.0 2.705 2.705 0.000 17 4 no 0.005 0 0
1 101 GLU QG 24 no 100.0 100.0 2.420 2.420 0.000 11 0 no 0.000 0 0
1 102 ILE QG 16 no 100.0 100.0 0.919 0.919 0.000 16 6 no 0.018 0 0
1 103 LYS QB 23 no 100.0 100.0 1.209 1.209 0.000 11 0 no 0.006 0 0
1 103 LYS QE 91 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 103 LYS QG 62 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 104 PHE QB 81 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
1 105 GLN QB 57 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 105 GLN QE 86 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 105 GLN QG 37 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.002 0 0
1 107 GLN QE 56 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 107 GLN QG 90 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 109 VAL QG 2 no 100.0 100.0 29.447 29.447 0.000 36 8 no 0.023 0 0
1 111 LYS QB 31 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 111 LYS QG 61 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.006 0 0
1 112 SER QB 25 no 100.0 0.0 0.000 0.001 0.001 10 0 no 0.063 0 0
1 113 PRO QB 30 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 113 PRO QD 89 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.003 0 0
1 115 ILE QG 41 no 100.0 100.0 0.483 0.483 0.000 6 0 no 0.009 0 0
1 116 LEU QD 12 no 100.0 100.0 7.947 7.947 0.000 18 5 no 0.017 0 0
1 117 LYS QG 88 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.001 0 0
stop_
save_
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