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 |
|
|
622596 |
5yi4   |
36119 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_5yi4
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 86
_Stereo_assign_list.Swap_count 1
_Stereo_assign_list.Swap_percentage 1.2
_Stereo_assign_list.Deassign_count 10
_Stereo_assign_list.Deassign_percentage 11.6
_Stereo_assign_list.Model_count 20
_Stereo_assign_list.Total_e_low_states 72.231
_Stereo_assign_list.Total_e_high_states 78.844
_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 2 SER QB 72 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.013 0 0
1 4 PHE QB 86 no 25.0 99.5 0.005 0.005 0.000 1 0 no 0.016 0 0
1 5 GLY QA 39 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.008 0 0
1 6 PRO QD 71 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 7 TRP QB 38 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.019 0 0
1 8 LYS QB 70 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 9 GLU QB 69 no 15.0 100.0 0.004 0.004 0.000 2 0 no 0.000 0 0
1 11 SER QB 43 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 12 HIS QB 25 no 100.0 0.0 0.000 0.000 0.000 7 0 no 0.000 0 0
1 13 ILE QG 20 no 100.0 0.0 0.000 0.000 0.000 9 2 no 0.000 0 0
1 14 VAL QG 13 no 100.0 0.0 0.000 0.000 0.000 24 4 no 0.000 0 0
1 15 SER QB 37 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 17 GLU QB 85 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 17 GLU QG 29 no 100.0 0.0 0.000 0.000 0.000 5 0 no 0.000 0 0
1 18 VAL QG 4 no 70.0 18.5 0.489 2.649 2.160 37 4 yes 1.716 6 56
1 21 LYS QB 68 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 21 LYS QG 67 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.005 0 0
1 25 ILE QG 66 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 26 GLY QA 84 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 27 VAL QG 24 no 85.0 6.4 0.078 1.231 1.153 7 0 yes 1.747 8 28
1 28 LYS QB 65 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 28 LYS QD 64 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 28 LYS QE 16 no 5.0 7.4 0.000 0.000 0.000 18 8 no 0.087 0 0
1 28 LYS QG 83 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 29 LEU QD 7 no 25.0 0.0 0.000 14.102 14.102 31 16 yes 2.342 121 134
1 30 LEU QB 63 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 30 LEU QD 62 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 32 LEU QD 11 no 5.0 1.8 0.000 0.008 0.008 28 16 no 0.284 0 0
1 33 GLU QB 61 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 33 GLU QG 82 no 35.0 100.0 0.017 0.017 0.000 1 0 no 0.008 0 0
1 34 ASP QB 36 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 36 LEU QB 81 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 36 LEU QD 3 no 10.0 22.3 0.001 0.003 0.002 38 21 no 0.115 0 0
1 37 LEU QB 60 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 37 LEU QD 22 yes 80.0 9.5 2.662 28.030 25.368 8 0 yes 5.156 41 42
1 41 TYR QB 59 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 44 ASP QB 21 no 10.0 100.0 0.032 0.032 0.000 8 0 no 0.000 0 0
1 47 LEU QB 35 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 47 LEU QD 8 no 90.0 95.0 0.607 0.639 0.032 30 14 no 0.671 0 1
1 48 PHE QB 27 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.007 0 0
1 49 GLN QB 34 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.007 0 0
1 49 GLN QG 33 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.004 0 0
1 51 LEU QB 44 no 100.0 0.0 0.000 0.000 0.000 3 1 no 0.000 0 0
1 51 LEU QD 14 no 80.0 73.9 0.076 0.103 0.027 24 12 no 0.896 0 3
1 55 LEU QD 19 no 100.0 0.0 0.000 0.000 0.000 12 8 no 0.012 0 0
1 58 VAL QG 1 no 15.0 0.1 0.003 3.121 3.118 48 20 yes 1.869 27 39
1 60 GLU QB 58 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.004 0 0
1 60 GLU QG 57 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.017 0 0
1 62 LEU QD 5 no 15.0 0.1 0.001 0.959 0.958 35 14 yes 1.066 2 29
1 65 MET QG 80 no 75.0 64.3 1.653 2.569 0.916 1 0 yes 2.687 6 9
1 66 ILE QG 56 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 67 LEU QD 55 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 68 GLN QG 40 no 60.0 6.2 0.527 8.518 7.991 4 1 yes 4.923 20 20
1 69 LEU QD 15 no 40.0 0.3 0.001 0.305 0.304 23 8 no 0.891 0 12
1 70 GLN QB 79 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 70 GLN QG 54 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 71 PRO QB 78 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 83 PRO QB 53 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.026 0 0
1 88 GLN QB 77 no 45.0 100.0 0.349 0.349 0.000 1 0 no 0.005 0 0
1 95 PRO QD 26 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 104 PRO QB 52 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 104 PRO QD 51 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 105 LEU QD 18 no 100.0 0.0 0.000 0.217 0.217 14 1 no 0.797 0 7
1 107 PRO QD 42 no 90.0 99.9 0.052 0.052 0.000 3 0 no 0.016 0 0
1 111 ILE QG 32 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 112 SER QB 50 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 114 LEU QD 23 no 100.0 0.0 0.000 0.000 0.000 8 2 no 0.063 0 0
1 115 ASN QB 41 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 116 ILE QG 49 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 117 VAL QG 6 no 0.0 0.0 0.000 0.085 0.085 31 6 no 0.658 0 3
1 118 GLY QA 48 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 119 ASP QB 28 no 100.0 0.0 0.000 0.000 0.000 5 0 no 0.000 0 0
1 120 LEU QD 2 no 85.0 0.0 0.000 15.309 15.309 41 12 yes 2.316 102 150
1 121 LEU QD 17 no 100.0 0.0 0.000 0.446 0.446 16 8 yes 1.343 2 10
1 122 ARG QB 76 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 122 ARG QD 31 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 122 ARG QG 47 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 124 VAL QG 9 no 95.0 35.3 0.007 0.019 0.012 29 8 no 0.362 0 0
1 127 LEU QD 10 no 100.0 80.1 0.030 0.037 0.007 29 12 no 0.503 0 1
1 131 LEU QD 12 no 100.0 58.6 0.021 0.035 0.015 27 8 no 0.389 0 0
1 134 CYS QB 75 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 135 ARG QB 74 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 135 ARG QD 30 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 135 ARG QG 73 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 136 ASN QB 46 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 141 GLN QB 45 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
stop_
save_
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