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 |
|
|
493788 |
2koy   |
16536 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2koy
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 96
_Stereo_assign_list.Swap_count 2
_Stereo_assign_list.Swap_percentage 2.1
_Stereo_assign_list.Deassign_count 3
_Stereo_assign_list.Deassign_percentage 3.1
_Stereo_assign_list.Model_count 20
_Stereo_assign_list.Total_e_low_states 1.054
_Stereo_assign_list.Total_e_high_states 17.518
_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 PRO QB 96 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 6 PRO QD 95 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 8 VAL QG 40 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 9 MET QB 94 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 10 ARG QB 93 no 100.0 0.0 0.000 0.003 0.003 2 0 no 0.131 0 0
1 11 VAL QG 92 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 12 LEU QB 39 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 14 LEU QB 38 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 14 LEU QD 91 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 16 ASP QB 37 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 20 LEU QB 90 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 20 LEU QD 89 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 21 PRO QB 88 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.064 0 0
1 21 PRO QD 36 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 22 LEU QB 87 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 23 ARG QD 86 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 25 VAL QG 85 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 26 LEU QD 12 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.014 0 0
1 28 VAL QG 84 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 29 VAL QG 35 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 35 SER QB 34 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.039 0 0
1 37 GLU QB 33 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.037 0 0
1 38 HIS QB 83 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.092 0 0
1 39 PRO QD 82 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 44 VAL QG 32 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 46 LYS QG 81 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 47 TYR QD 13 no 100.0 100.0 6.686 6.686 0.000 5 0 no 0.033 0 0
1 48 CYS QB 11 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.010 0 0
1 49 LYS QB 80 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 50 GLU QG 79 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 51 GLU QB 78 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 52 LEU QB 10 no 100.0 0.0 0.000 0.001 0.001 6 0 no 0.086 0 0
1 52 LEU QD 31 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 55 GLU QB 77 no 100.0 0.0 0.000 0.002 0.002 2 0 no 0.092 0 0
1 57 LEU QD 76 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 59 TYR QB 5 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
1 59 TYR QD 42 no 60.0 88.2 0.658 0.747 0.088 4 2 no 0.300 0 0
1 62 ASP QB 75 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 63 PHE QB 30 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.090 0 0
1 63 PHE QD 29 yes 95.0 91.8 0.853 0.929 0.076 4 0 yes 1.234 1 1
1 63 PHE QE 74 yes 95.0 92.7 0.793 0.855 0.063 2 0 yes 1.120 1 1
1 64 GLN QB 9 no 100.0 0.0 0.000 0.001 0.001 6 0 no 0.092 0 0
1 66 VAL QG 73 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 69 CYS QB 72 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.127 0 0
1 72 GLY QA 71 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 73 CYS QB 3 no 100.0 0.0 0.000 0.012 0.012 8 0 no 0.345 0 0
1 74 LYS QB 28 no 100.0 0.0 0.000 0.003 0.003 4 0 no 0.108 0 0
1 76 SER QB 27 no 0.0 0.0 0.000 0.002 0.002 4 0 no 0.093 0 0
1 77 ASN QB 26 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 77 ASN QD 1 no 0.0 0.0 0.000 0.747 0.747 10 6 yes 2.038 4 10
1 79 GLU QB 70 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.072 0 0
1 81 ILE QG 69 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.035 0 0
1 82 LEU QD 25 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 86 PRO QD 68 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 86 PRO QG 67 no 100.0 0.0 0.000 0.009 0.009 2 0 no 0.129 0 0
1 87 GLN QE 4 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.025 0 0
1 87 GLN QG 66 no 0.0 0.0 0.000 0.003 0.003 2 0 no 0.093 0 0
1 89 PHE QB 8 no 100.0 0.0 0.000 0.006 0.006 6 0 no 0.162 0 0
1 89 PHE QD 41 no 100.0 100.0 2.941 2.941 0.000 4 2 no 0.011 0 0
1 89 PHE QE 43 no 100.0 100.0 4.532 4.532 0.000 3 2 no 0.022 0 0
1 92 LEU QB 65 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 92 LEU QD 64 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 94 GLY QA 63 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.085 0 0
1 95 ASN QB 62 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 95 ASN QD 2 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.022 0 0
1 96 ARG QD 61 no 100.0 0.0 0.000 0.002 0.002 2 0 no 0.177 0 0
1 97 GLU QB 24 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.005 0 0
1 99 LEU QB 60 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.004 0 0
1 100 ARG QD 59 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.096 0 0
1 100 ARG QG 58 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 102 ASN QB 57 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 103 GLY QA 56 no 100.0 0.0 0.000 0.002 0.002 2 0 no 0.103 0 0
1 104 LEU QD 55 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 106 ILE QG 7 no 100.0 0.0 0.000 0.001 0.001 6 0 no 0.049 0 0
1 107 SER QB 54 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 109 ASP QB 23 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 110 VAL QG 22 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 111 SER QB 53 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.002 0 0
1 112 ASP QB 21 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 114 MET QB 20 no 100.0 0.0 0.000 0.022 0.022 4 0 no 0.322 0 0
1 116 ASP QB 19 no 100.0 0.0 0.000 0.003 0.003 4 0 no 0.112 0 0
1 117 HIS QB 18 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 118 GLU QB 52 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 118 GLU QG 51 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 119 MET QB 50 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 120 LYS QB 17 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 121 GLY QA 16 no 100.0 0.0 0.000 0.004 0.004 4 0 no 0.120 0 0
1 122 GLN QE 49 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.001 0 0
1 126 LEU QB 48 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 126 LEU QD 6 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 127 VAL QG 15 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 130 ASP QB 14 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.016 0 0
1 133 LEU QB 47 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 134 CYS QB 46 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 135 GLY QA 45 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 141 ASP QB 44 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
stop_
save_
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