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 |
|
|
532674 |
2lbv   |
17577 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2lbv
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 92
_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 0.031
_Stereo_assign_list.Total_e_high_states 15.067
_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 9 ILE QG 60 no 40.0 99.3 0.173 0.174 0.001 3 0 no 0.061 0 0
1 11 GLY QA 83 no 95.0 100.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 12 LYS QB 82 no 15.0 99.7 0.029 0.029 0.000 2 0 no 0.032 0 0
1 13 TRP QB 81 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 14 TYR QB 59 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.013 0 0
1 15 VAL QG 37 no 40.0 100.0 0.053 0.053 0.000 5 0 no 0.000 0 0
1 16 VAL QG 2 no 100.0 100.0 0.344 0.344 0.000 20 6 no 0.000 0 0
1 18 LEU QD 62 no 100.0 100.0 1.322 1.322 0.000 3 1 no 0.000 0 0
1 21 ASN QB 50 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
1 21 ASN QD 80 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 24 PHE QB 47 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 26 LEU QB 61 no 100.0 0.0 0.000 0.000 0.000 3 1 no 0.000 0 0
1 26 LEU QD 4 no 80.0 100.0 0.830 0.830 0.000 16 5 no 0.000 0 0
1 29 LYS QB 58 no 45.0 100.0 0.024 0.024 0.000 3 0 no 0.000 0 0
1 30 ASP QB 79 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 34 MET QB 57 no 0.0 0.0 0.000 0.001 0.001 3 0 no 0.065 0 0
1 34 MET QG 78 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 38 ARG QB 14 no 100.0 50.0 0.000 0.000 0.000 10 6 no 0.003 0 0
1 39 ILE QG 92 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 40 SER QB 13 no 0.0 0.0 0.000 0.000 0.000 10 6 no 0.002 0 0
1 41 PHE QB 28 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.051 0 0
1 42 LEU QB 46 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.039 0 0
1 42 LEU QD 10 no 100.0 100.0 1.445 1.445 0.000 12 4 no 0.000 0 0
1 45 ASP QB 45 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.018 0 0
1 47 LEU QB 56 no 45.0 99.9 0.033 0.033 0.000 3 0 no 0.030 0 0
1 47 LEU QD 22 no 65.0 100.0 0.037 0.037 0.000 8 3 no 0.000 0 0
1 48 LYS QB 27 no 100.0 0.0 0.000 0.000 0.000 7 4 no 0.002 0 0
1 48 LYS QG 84 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 49 VAL QG 3 no 35.0 100.0 0.070 0.070 0.000 16 4 no 0.000 0 0
1 50 SER QB 1 no 95.0 0.0 0.000 0.000 0.000 23 12 no 0.005 0 0
1 53 VAL QG 6 no 100.0 100.0 1.384 1.384 0.000 14 4 no 0.000 0 0
1 54 PRO QD 23 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
1 56 PRO QD 91 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 57 ASN QD 77 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 61 LYS QB 55 no 100.0 99.9 0.126 0.126 0.000 3 0 no 0.030 0 0
1 63 GLU QB 65 no 100.0 100.0 1.814 1.814 0.000 3 2 no 0.005 0 0
1 66 PHE QB 21 no 100.0 0.0 0.000 0.000 0.000 8 3 no 0.000 0 0
1 67 LYS QB 76 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 68 LYS QB 75 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 70 SER QB 54 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 71 ASP QB 31 no 45.0 99.5 0.032 0.032 0.000 6 2 no 0.025 0 0
1 72 ASP QB 74 no 0.0 0.0 0.000 0.000 0.000 2 0 no 0.025 0 0
1 73 GLY QA 53 no 100.0 100.0 0.037 0.037 0.000 3 0 no 0.000 0 0
1 75 VAL QG 11 no 100.0 100.0 1.524 1.524 0.000 11 2 no 0.000 0 0
1 76 TYR QB 64 no 100.0 0.0 0.000 0.000 0.000 3 2 no 0.000 0 0
1 79 GLU QB 73 no 100.0 99.9 0.110 0.110 0.000 2 0 no 0.042 0 0
1 85 VAL QG 17 no 5.0 100.0 0.000 0.000 0.000 9 2 no 0.000 0 0
1 86 GLU QB 72 no 100.0 100.0 0.000 0.000 0.000 2 0 no 0.013 0 0
1 87 VAL QG 19 no 50.0 100.0 0.071 0.071 0.000 8 0 no 0.000 0 0
1 88 LEU QD 32 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 89 ASP QB 15 no 45.0 91.5 0.002 0.002 0.000 9 0 no 0.029 0 0
1 91 ASP QB 90 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 94 SER QB 44 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 95 TYR QB 43 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 97 VAL QG 25 no 100.0 0.0 0.000 0.000 0.000 7 0 no 0.000 0 0
1 99 TYR QB 26 no 100.0 0.0 0.000 0.000 0.000 7 4 no 0.000 0 0
1 99 TYR QD 52 no 45.0 100.0 0.011 0.011 0.000 3 0 no 0.000 0 0
1 103 VAL QG 36 no 100.0 100.0 0.137 0.137 0.000 5 0 no 0.000 0 0
1 106 GLY QA 71 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 109 LEU QB 35 no 5.0 33.2 0.004 0.011 0.008 5 0 no 0.108 0 0
1 109 LEU QD 12 no 85.0 100.0 0.255 0.255 0.000 10 0 no 0.000 0 0
1 110 HIS QB 70 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 111 MET QB 51 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 114 LEU QD 5 no 100.0 100.0 0.814 0.814 0.000 15 0 no 0.000 0 0
1 115 TYR QB 34 no 100.0 0.0 0.000 0.000 0.000 5 0 no 0.000 0 0
1 116 SER QB 8 no 100.0 100.0 0.514 0.514 0.000 13 8 no 0.009 0 0
1 117 ARG QB 29 no 100.0 100.0 0.000 0.000 0.000 6 1 no 0.042 0 0
1 118 SER QB 49 no 100.0 100.0 0.864 0.864 0.000 4 2 no 0.062 0 0
1 119 PRO QB 42 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 119 PRO QD 20 no 100.0 100.0 0.000 0.000 0.000 8 1 no 0.062 0 0
1 119 PRO QG 24 no 100.0 0.0 0.000 0.000 0.000 7 0 no 0.075 0 0
1 120 GLU QB 63 no 100.0 100.0 1.006 1.006 0.000 3 2 no 0.009 0 0
1 121 VAL QG 41 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 122 SER QB 89 no 30.0 98.5 0.003 0.003 0.000 1 0 no 0.025 0 0
1 128 ILE QG 88 no 100.0 100.0 0.002 0.002 0.000 1 0 no 0.055 0 0
1 130 ARG QB 87 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 132 LEU QD 40 no 35.0 100.0 0.052 0.052 0.000 4 0 no 0.000 0 0
1 137 ASN QB 48 no 100.0 98.5 0.456 0.463 0.007 4 2 no 0.096 0 0
1 137 ASN QD 30 no 100.0 100.0 0.129 0.129 0.000 6 2 no 0.013 0 0
1 141 GLU QB 69 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 142 MET QG 38 no 100.0 0.0 0.000 0.000 0.000 5 4 no 0.000 0 0
1 143 VAL QG 16 no 100.0 100.0 0.149 0.149 0.000 9 1 no 0.000 0 0
1 145 MET QG 39 no 100.0 0.0 0.000 0.007 0.007 4 0 no 0.156 0 0
1 146 LEU QB 86 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 146 LEU QD 9 no 100.0 0.0 0.000 0.000 0.000 12 0 no 0.000 0 0
1 147 PRO QB 85 no 90.0 100.0 0.025 0.025 0.000 1 0 no 0.000 0 0
1 150 GLU QB 68 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 152 CYS QB 18 no 100.0 53.2 0.000 0.000 0.000 8 0 no 0.038 0 0
1 154 VAL QG 7 no 100.0 100.0 0.774 0.774 0.000 13 2 no 0.000 0 0
1 155 ASP QB 33 no 35.0 99.0 0.353 0.356 0.003 5 0 no 0.060 0 0
1 156 GLU QB 67 no 55.0 97.4 0.028 0.029 0.001 2 0 no 0.044 0 0
1 156 GLU QG 66 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.004 0 0
stop_
save_
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