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 |
|
|
623879 |
5xnd   |
36086 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_5xnd
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 120
_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 0.005
_Stereo_assign_list.Total_e_high_states 230.008
_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 6 MET QB 91 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 6 MET QG 107 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 8 PHE QB 18 no 100.0 100.0 2.358 2.358 0.000 24 4 no 0.004 0 0
1 10 SER QB 104 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.001 0 0
1 11 VAL QG 28 no 100.0 100.0 8.012 8.012 0.000 21 4 no 0.006 0 0
1 12 LEU QD 19 no 100.0 100.0 19.526 19.526 0.000 24 5 no 0.006 0 0
1 13 LYS QB 69 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.000 0 0
1 13 LYS QG 79 no 70.0 100.0 0.081 0.081 0.000 8 0 no 0.013 0 0
1 14 ASP QB 120 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 16 GLU QB 94 no 100.0 0.0 0.000 0.000 0.000 5 0 no 0.000 0 0
1 17 VAL QG 10 no 100.0 100.0 19.380 19.380 0.000 32 5 no 0.006 0 0
1 21 LEU QB 60 no 100.0 0.0 0.000 0.000 0.000 12 4 no 0.000 0 0
1 21 LEU QD 6 no 100.0 100.0 4.442 4.442 0.000 35 11 no 0.005 0 0
1 22 ASP QB 32 no 100.0 100.0 0.216 0.216 0.000 19 0 no 0.003 0 0
1 23 GLY QA 119 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 24 CYS QB 52 no 5.0 100.0 0.005 0.005 0.000 14 4 no 0.002 0 0
1 25 LYS QB 59 no 100.0 0.0 0.000 0.000 0.000 12 0 no 0.004 0 0
1 28 GLY QA 40 no 100.0 100.0 2.733 2.733 0.000 17 8 no 0.004 0 0
1 29 SER QB 73 no 0.0 0.0 0.000 0.000 0.000 9 0 no 0.003 0 0
1 30 PHE QB 71 no 100.0 100.0 0.000 0.000 0.000 10 3 no 0.003 0 0
1 32 HIS QB 109 no 100.0 100.0 0.000 0.000 0.000 3 1 no 0.009 0 0
1 33 LYS QD 116 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 33 LYS QG 87 no 50.0 100.0 0.197 0.197 0.000 7 0 no 0.021 0 0
1 34 LYS QB 78 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.003 0 0
1 34 LYS QG 68 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.000 0 0
1 35 PHE QB 48 no 100.0 100.0 1.532 1.532 0.000 14 0 no 0.000 0 0
1 36 PHE QB 9 no 100.0 100.0 0.751 0.751 0.000 33 14 no 0.023 0 0
1 37 LYS QG 61 no 100.0 0.0 0.000 0.000 0.000 12 8 no 0.000 0 0
1 39 CYS QB 26 no 100.0 0.0 0.000 0.000 0.000 21 2 no 0.014 0 0
1 40 GLY QA 115 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 41 LEU QB 11 no 100.0 100.0 0.725 0.725 0.000 31 12 no 0.005 0 0
1 41 LEU QD 27 no 100.0 100.0 2.247 2.247 0.000 21 4 no 0.002 0 0
1 42 SER QB 14 no 100.0 0.0 0.000 0.000 0.000 28 14 no 0.006 0 0
1 44 LYS QB 45 no 100.0 100.0 0.923 0.924 0.000 16 6 no 0.013 0 0
1 44 LYS QD 90 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.012 0 0
1 44 LYS QE 39 no 100.0 100.0 0.503 0.503 0.000 17 8 no 0.008 0 0
1 44 LYS QG 75 no 100.0 0.0 0.000 0.000 0.000 9 2 no 0.000 0 0
1 45 SER QB 51 no 100.0 100.0 1.581 1.581 0.000 14 4 no 0.004 0 0
1 48 GLU QB 58 no 100.0 100.0 1.143 1.143 0.000 13 4 no 0.013 0 0
1 48 GLU QG 64 no 100.0 0.0 0.000 0.000 0.000 11 3 no 0.000 0 0
1 49 VAL QG 3 no 100.0 100.0 40.424 40.425 0.000 40 8 no 0.048 0 0
1 50 LYS QB 67 no 100.0 100.0 2.273 2.273 0.000 10 0 no 0.029 0 0
1 50 LYS QE 72 no 10.0 100.0 0.016 0.016 0.000 9 0 no 0.002 0 0
1 50 LYS QG 86 no 100.0 0.0 0.000 0.000 0.000 7 0 no 0.000 0 0
1 51 LYS QB 103 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 51 LYS QG 106 no 100.0 100.0 0.000 0.000 0.000 3 0 no 0.003 0 0
1 53 PHE QB 12 no 100.0 100.0 0.518 0.518 0.000 28 2 no 0.004 0 0
1 55 ILE QG 85 no 35.0 100.0 0.081 0.081 0.000 7 0 no 0.022 0 0
1 56 ILE QG 102 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 57 ASP QB 49 no 35.0 100.0 0.012 0.012 0.000 14 1 no 0.006 0 0
1 58 GLN QB 101 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.021 0 0
1 58 GLN QE 76 no 100.0 0.0 0.000 0.000 0.000 9 7 no 0.006 0 0
1 58 GLN QG 57 no 100.0 100.0 0.799 0.799 0.000 13 0 no 0.007 0 0
1 59 ASP QB 118 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 60 LYS QB 114 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 60 LYS QD 89 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.062 0 0
1 60 LYS QE 105 no 10.0 100.0 0.011 0.011 0.000 3 0 no 0.000 0 0
1 62 GLY QA 113 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 63 PHE QB 5 no 100.0 100.0 1.195 1.195 0.000 36 16 no 0.041 0 0
1 64 ILE QG 70 no 5.0 97.5 0.000 0.000 0.000 10 1 no 0.009 0 0
1 65 GLU QB 100 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.003 0 0
1 65 GLU QG 38 no 100.0 0.0 0.000 0.000 0.000 18 14 no 0.004 0 0
1 66 GLU QB 80 no 100.0 100.0 1.413 1.413 0.000 8 2 no 0.001 0 0
1 66 GLU QG 56 no 100.0 0.0 0.000 0.000 0.000 13 0 no 0.002 0 0
1 67 GLU QG 93 no 55.0 100.0 0.011 0.011 0.000 5 0 no 0.003 0 0
1 68 GLU QB 35 no 100.0 100.0 2.939 2.939 0.000 18 0 no 0.008 0 0
1 68 GLU QG 84 no 70.0 100.0 0.287 0.287 0.000 7 0 no 0.007 0 0
1 69 LEU QB 44 no 100.0 0.0 0.000 0.000 0.000 16 4 no 0.003 0 0
1 69 LEU QD 1 no 100.0 100.0 23.066 23.066 0.000 53 14 no 0.007 0 0
1 70 LYS QG 99 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.006 0 0
1 71 LEU QB 24 no 100.0 100.0 0.102 0.102 0.000 23 11 no 0.006 0 0
1 71 LEU QD 21 no 100.0 100.0 20.487 20.487 0.000 24 10 no 0.004 0 0
1 72 PHE QB 22 no 100.0 100.0 2.978 2.978 0.000 23 4 no 0.028 0 0
1 73 LEU QB 65 no 100.0 0.0 0.000 0.000 0.000 11 4 no 0.004 0 0
1 73 LEU QD 4 no 100.0 100.0 10.783 10.783 0.000 39 13 no 0.021 0 0
1 74 GLN QB 88 no 100.0 0.0 0.000 0.000 0.000 7 2 no 0.000 0 0
1 74 GLN QE 43 no 95.0 100.0 0.259 0.259 0.000 16 2 no 0.002 0 0
1 74 GLN QG 29 no 100.0 100.0 1.202 1.202 0.000 20 2 no 0.005 0 0
1 75 ASN QB 16 no 90.0 100.0 0.939 0.939 0.000 25 0 no 0.013 0 0
1 75 ASN QD 66 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.019 0 0
1 76 PHE QB 20 no 100.0 100.0 4.046 4.046 0.000 24 7 no 0.017 0 0
1 77 LYS QB 42 no 100.0 0.0 0.000 0.000 0.000 16 2 no 0.008 0 0
1 79 GLY QA 112 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 81 ARG QB 83 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.001 0 0
1 81 ARG QD 37 no 70.0 100.0 0.143 0.143 0.000 18 4 no 0.003 0 0
1 81 ARG QG 63 no 100.0 100.0 0.332 0.332 0.000 11 2 no 0.017 0 0
1 83 LEU QB 15 no 100.0 100.0 0.172 0.172 0.000 27 7 no 0.008 0 0
1 83 LEU QD 2 no 100.0 100.0 20.478 20.478 0.000 41 17 no 0.020 0 0
1 84 SER QB 108 no 5.0 100.0 0.000 0.000 0.000 3 1 no 0.000 0 0
1 87 GLU QB 53 no 100.0 100.0 0.000 0.000 0.000 14 7 no 0.003 0 0
1 87 GLU QG 31 no 95.0 100.0 0.112 0.112 0.000 20 10 no 0.008 0 0
1 89 LYS QB 55 no 100.0 100.0 0.633 0.633 0.000 13 0 no 0.003 0 0
1 89 LYS QD 111 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 91 PHE QB 23 no 100.0 100.0 2.377 2.377 0.000 23 5 no 0.010 0 0
1 92 LEU QB 47 no 100.0 0.0 0.000 0.000 0.000 15 7 no 0.000 0 0
1 92 LEU QD 7 no 100.0 100.0 8.457 8.457 0.000 35 12 no 0.011 0 0
1 93 LYS QB 62 no 100.0 100.0 1.754 1.754 0.000 11 0 no 0.004 0 0
1 93 LYS QG 98 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.007 0 0
1 95 GLY QA 17 no 100.0 100.0 0.900 0.900 0.000 25 14 no 0.014 0 0
1 96 ASP QB 13 no 100.0 0.0 0.000 0.000 0.000 28 3 no 0.014 0 0
1 97 SER QB 82 no 0.0 0.0 0.000 0.000 0.000 8 4 no 0.009 0 0
1 98 ASP QB 110 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 99 GLY QA 117 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 100 ASP QB 95 no 100.0 100.0 0.000 0.000 0.000 5 1 no 0.025 0 0
1 101 GLY QA 81 no 100.0 100.0 2.194 2.194 0.000 8 3 no 0.011 0 0
1 102 LYS QB 30 no 100.0 0.0 0.000 0.000 0.000 20 8 no 0.008 0 0
1 102 LYS QD 41 no 100.0 0.0 0.000 0.000 0.000 17 14 no 0.036 0 0
1 102 LYS QE 74 no 5.0 93.4 0.000 0.000 0.000 9 1 no 0.025 0 0
1 102 LYS QG 54 no 100.0 0.0 0.000 0.000 0.000 14 8 no 0.012 0 0
1 103 ILE QG 50 no 100.0 100.0 0.784 0.784 0.000 14 3 no 0.011 0 0
1 104 GLY QA 36 no 100.0 100.0 1.011 1.011 0.000 18 2 no 0.005 0 0
1 105 ILE QG 97 no 100.0 99.8 0.552 0.553 0.001 4 0 no 0.057 0 0
1 106 ASP QB 92 no 100.0 99.4 0.282 0.284 0.002 5 0 no 0.097 0 0
1 107 GLU QB 25 no 100.0 100.0 0.724 0.724 0.000 22 2 no 0.010 0 0
1 107 GLU QG 34 no 100.0 100.0 5.501 5.501 0.000 19 4 no 0.009 0 0
1 111 MET QB 33 no 100.0 100.0 1.886 1.886 0.000 19 4 no 0.022 0 0
1 111 MET QG 8 no 100.0 100.0 1.515 1.515 0.000 34 8 no 0.018 0 0
1 112 ILE QG 46 no 100.0 0.0 0.000 0.000 0.000 15 0 no 0.000 0 0
1 113 LYS QB 96 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.015 0 0
1 113 LYS QG 77 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.023 0 0
stop_
save_
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