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 |
|
|
546813 |
2liq   |
17902 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2liq
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 137
_Stereo_assign_list.Swap_count 1
_Stereo_assign_list.Swap_percentage 0.7
_Stereo_assign_list.Deassign_count 1
_Stereo_assign_list.Deassign_percentage 0.7
_Stereo_assign_list.Model_count 20
_Stereo_assign_list.Total_e_low_states 76.506
_Stereo_assign_list.Total_e_high_states 79.390
_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 10 HIS QB 66 no 80.0 100.0 0.060 0.060 0.000 5 0 no 0.000 0 0
1 13 ASP QB 100 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 14 SER QB 123 no 40.0 100.0 0.024 0.024 0.000 2 0 no 0.000 0 0
1 15 PRO QB 54 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 15 PRO QD 99 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 19 LEU QB 4 no 100.0 0.0 0.000 0.000 0.000 14 0 no 0.000 0 0
1 22 GLY QA 28 no 100.0 100.0 0.560 0.560 0.000 8 1 no 0.000 0 0
1 23 ASN QB 3 no 100.0 100.0 0.037 0.037 0.000 14 0 no 0.000 0 0
1 23 ASN QD 11 no 90.0 93.2 0.072 0.077 0.005 11 0 no 0.417 0 0
1 24 TYR QB 26 no 100.0 100.0 0.197 0.197 0.000 8 0 no 0.000 0 0
1 25 ILE QG 5 no 100.0 0.0 0.000 0.000 0.000 14 2 no 0.000 0 0
1 26 ILE QG 53 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 27 TYR QB 85 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 28 ASN QB 65 no 15.0 100.0 0.003 0.003 0.000 5 0 no 0.000 0 0
1 28 ASN QD 25 yes 100.0 100.0 0.353 0.353 0.000 8 0 no 0.003 0 0
1 29 ARG QB 27 no 100.0 0.0 0.000 0.000 0.000 8 1 no 0.000 0 0
1 29 ARG QD 124 no 100.0 0.0 0.000 0.000 0.000 2 1 no 0.000 0 0
1 29 ARG QG 98 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 31 LEU QB 84 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 33 PRO QD 20 no 100.0 0.0 0.000 0.000 0.000 9 0 no 0.000 0 0
1 33 PRO QG 97 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 34 ARG QB 36 no 100.0 0.0 0.000 0.000 0.000 7 0 no 0.000 0 0
1 36 GLU QG 96 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 37 LYS QB 137 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0
1 37 LYS QD 135 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 37 LYS QE 72 no 100.0 0.0 0.000 0.000 0.000 5 1 no 0.000 0 0
1 37 LYS QG 122 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 38 LEU QB 83 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 40 LEU QB 10 no 100.0 0.0 0.000 0.000 0.000 11 0 no 0.000 0 0
1 42 TYR QB 121 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 43 PRO QB 95 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 43 PRO QD 120 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 43 PRO QG 94 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 44 GLY QA 82 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 45 ARG QB 17 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.000 0 0
1 46 GLN QB 81 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 46 GLN QE 41 no 100.0 100.0 0.032 0.032 0.000 7 4 no 0.419 0 0
1 46 GLN QG 64 no 100.0 0.0 0.000 0.000 0.000 5 0 no 0.000 0 0
1 47 ARG QB 134 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 47 ARG QD 63 no 10.0 100.0 0.008 0.008 0.000 5 0 no 0.000 0 0
1 47 ARG QG 62 no 100.0 0.0 0.000 0.000 0.000 5 0 no 0.000 0 0
1 49 PRO QB 119 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 49 PRO QD 52 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 49 PRO QG 133 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 54 PRO QD 132 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 55 LEU QB 61 no 100.0 0.0 0.000 0.000 0.000 5 0 no 0.000 0 0
1 56 ASP QB 93 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 57 GLY QA 80 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 58 SER QB 79 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 60 GLU QB 118 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 60 GLU QG 35 no 100.0 0.0 0.000 0.000 0.000 7 0 no 0.000 0 0
1 61 GLN QB 55 no 100.0 0.0 0.000 0.000 0.000 6 1 no 0.000 0 0
1 61 GLN QE 21 no 100.0 0.0 0.000 0.000 0.000 9 1 no 0.000 0 0
1 61 GLN QG 92 no 5.0 100.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 63 TRP QB 60 no 100.0 0.0 0.000 0.000 0.000 5 0 no 0.000 0 0
1 64 ILE QG 117 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 65 LEU QB 16 no 100.0 100.0 0.430 0.430 0.000 10 0 no 0.000 0 0
1 66 ARG QB 125 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 66 ARG QD 56 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.000 0 0
1 66 ARG QG 78 no 85.0 100.0 0.023 0.023 0.000 4 0 no 0.000 0 0
1 67 SER QB 15 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.000 0 0
1 69 ASP QB 91 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 70 SER QB 51 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 71 ASN QB 22 no 100.0 0.0 0.000 0.000 0.000 9 4 no 0.000 0 0
1 71 ASN QD 29 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
1 73 ASN QB 7 no 75.0 100.0 0.165 0.165 0.000 14 4 no 0.000 0 0
1 73 ASN QD 2 no 100.0 0.0 0.000 0.000 0.000 15 4 no 0.000 0 0
1 75 TRP QB 77 no 55.0 100.0 0.018 0.018 0.000 4 0 no 0.000 0 0
1 77 ILE QG 116 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 79 PRO QB 115 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 79 PRO QD 59 no 100.0 0.0 0.000 0.000 0.000 5 0 no 0.000 0 0
1 79 PRO QG 71 no 100.0 0.0 0.000 0.000 0.000 5 1 no 0.000 0 0
1 81 GLY QA 114 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 82 SER QB 136 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0
1 83 PRO QB 131 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 83 PRO QD 76 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 83 PRO QG 113 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 84 ASN QB 70 no 100.0 0.0 0.000 0.000 0.000 5 1 no 0.000 0 0
1 84 ASN QD 39 no 100.0 0.0 0.000 0.000 0.000 7 1 no 0.000 0 0
1 85 SER QB 18 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.015 0 0
1 86 GLN QE 24 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 87 ILE QG 112 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 88 GLY QA 58 no 100.0 0.0 0.000 0.000 0.000 5 0 no 0.000 0 0
1 89 TRP QB 111 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 90 GLY QA 75 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 92 GLY QA 110 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 93 ASN QB 38 no 100.0 0.0 0.000 0.000 0.000 7 1 no 0.000 0 0
1 93 ASN QD 69 no 100.0 0.0 0.000 0.000 0.000 5 1 no 0.000 0 0
1 95 PRO QB 130 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 95 PRO QD 8 no 100.0 100.0 0.216 0.216 0.000 13 0 no 0.000 0 0
1 95 PRO QG 90 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 99 PRO QB 102 no 100.0 0.0 0.000 0.000 0.000 3 3 no 0.000 0 0
1 99 PRO QD 74 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 100 PRO QB 109 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 100 PRO QD 101 no 100.0 0.0 0.000 0.000 0.000 3 3 no 0.000 0 0
1 100 PRO QG 129 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 101 ASN QD 34 no 55.0 0.3 0.239 76.739 76.500 7 0 yes 6.835 60 60
1 102 ASN QD 50 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 105 TRP QB 14 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.000 0 0
1 107 LEU QB 9 no 100.0 0.0 0.000 0.000 0.000 11 0 no 0.000 0 0
1 109 LEU QB 49 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 113 GLY QA 128 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 114 TYR QB 108 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 115 ASN QB 48 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 115 ASN QD 19 no 100.0 0.0 0.000 0.000 0.000 9 0 no 0.000 0 0
1 116 ILE QG 127 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 117 GLN QB 33 no 100.0 0.0 0.000 0.000 0.000 7 0 no 0.000 0 0
1 117 GLN QE 68 no 100.0 100.0 0.044 0.044 0.000 5 1 no 0.318 0 0
1 117 GLN QG 57 no 100.0 0.0 0.000 0.000 0.000 5 0 no 0.000 0 0
1 118 ASP QB 32 no 100.0 0.0 0.000 0.000 0.000 7 0 no 0.000 0 0
1 120 LYS QB 89 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 120 LYS QG 31 no 100.0 0.0 0.000 0.000 0.000 7 0 no 0.000 0 0
1 121 ARG QB 107 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 121 ARG QG 86 no 100.0 0.0 0.000 0.000 0.000 4 1 no 0.000 0 0
1 124 SER QB 47 no 100.0 100.0 0.288 0.288 0.000 6 0 no 0.000 0 0
1 125 TRP QB 30 no 100.0 0.0 0.000 0.000 0.000 7 0 no 0.000 0 0
1 126 SER QB 106 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 127 LEU QB 105 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 128 ASN QB 46 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 128 ASN QD 40 no 100.0 100.0 0.000 0.000 0.000 7 4 no 0.025 0 0
1 129 ASN QB 67 no 100.0 0.0 0.000 0.000 0.000 5 1 no 0.000 0 0
1 129 ASN QD 37 no 100.0 100.0 0.000 0.000 0.000 7 1 no 0.030 0 0
1 133 GLY QA 104 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 134 GLU QB 73 no 10.0 100.0 0.004 0.004 0.000 4 0 no 0.000 0 0
1 134 GLU QG 45 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 135 GLU QG 44 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 137 SER QB 6 no 100.0 0.0 0.000 0.000 0.000 14 4 no 0.025 0 0
1 138 ILE QG 88 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 139 GLY QA 23 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 144 PHE QB 43 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 146 GLY QA 126 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 147 ARG QD 103 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 148 TRP QB 42 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 150 ILE QG 87 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 151 GLU QB 12 no 100.0 0.0 0.000 0.000 0.000 11 2 no 0.000 0 0
1 152 LYS QB 13 no 85.0 100.0 0.002 0.002 0.000 10 0 no 0.000 0 0
1 152 LYS QG 1 no 100.0 100.0 0.112 0.112 0.000 17 1 no 0.000 0 0
stop_
save_
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