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 |
|
|
520021 |
2lio   |
17900 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2lio
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 83
_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 0.307
_Stereo_assign_list.Total_e_high_states 60.349
_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 3 LYS QB 81 no 100.0 0.0 0.000 0.002 0.002 2 0 no 0.112 0 0
1 3 LYS QG 37 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 4 GLU QB 36 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 5 LYS QB 57 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 5 LYS QG 35 no 100.0 0.0 0.000 0.001 0.001 6 0 no 0.071 0 0
1 6 ILE QG 17 no 100.0 99.3 6.059 6.100 0.041 10 0 no 0.287 0 0
1 7 HIS QB 80 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 8 LEU QB 56 no 95.0 100.0 0.170 0.170 0.000 4 0 no 0.000 0 0
1 10 TYR QB 59 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.002 0 0
1 11 LEU QB 79 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 12 LEU QB 82 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 13 ASN QB 78 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.047 0 0
1 18 ASN QB 39 no 100.0 98.2 0.957 0.975 0.018 5 0 no 0.296 0 0
1 19 ILE QG 34 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 20 LEU QB 14 no 100.0 99.9 3.325 3.327 0.002 11 1 no 0.128 0 0
1 20 LEU QD 55 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 21 TRP QB 7 no 100.0 99.9 0.193 0.193 0.000 14 2 no 0.035 0 0
1 22 SER QB 77 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 25 SER QB 22 no 100.0 99.5 2.185 2.197 0.012 9 1 no 0.126 0 0
1 27 PRO QD 54 no 100.0 0.0 0.000 0.002 0.002 4 0 no 0.091 0 0
1 27 PRO QG 21 no 100.0 95.6 1.064 1.112 0.049 9 0 no 0.256 0 0
1 29 GLY QA 83 no 100.0 100.0 1.717 1.717 0.000 1 0 no 0.000 0 0
1 30 LEU QB 2 no 100.0 99.5 4.487 4.511 0.024 23 9 no 0.278 0 0
1 30 LEU QD 33 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 31 GLU QB 58 no 100.0 0.0 0.000 0.001 0.001 4 2 no 0.119 0 0
1 31 GLU QG 53 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 34 PHE QB 6 no 100.0 99.3 2.164 2.179 0.015 16 3 no 0.278 0 0
1 37 LYS QB 20 no 100.0 99.7 1.099 1.102 0.004 9 0 no 0.175 0 0
1 37 LYS QG 32 no 100.0 0.0 0.000 0.002 0.002 6 0 no 0.149 0 0
1 38 VAL QG 11 no 100.0 0.0 0.000 0.000 0.000 12 2 no 0.000 0 0
1 39 VAL QG 76 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 41 ASP QB 75 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 43 LYS QG 74 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 45 VAL QG 3 no 100.0 0.0 0.000 0.000 0.000 18 2 no 0.067 0 0
1 47 PHE QB 31 no 100.0 99.9 1.430 1.432 0.002 6 0 no 0.118 0 0
1 55 ARG QB 52 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 56 GLN QB 19 no 100.0 99.8 2.350 2.355 0.004 9 0 no 0.113 0 0
1 56 GLN QE 30 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.055 0 0
1 59 ILE QG 73 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 66 SER QB 23 no 100.0 100.0 0.178 0.178 0.000 8 1 no 0.020 0 0
1 67 PHE QB 38 no 100.0 100.0 2.027 2.028 0.001 6 1 no 0.091 0 0
1 68 ILE QG 5 no 100.0 99.7 2.747 2.755 0.007 16 1 no 0.126 0 0
1 73 LEU QB 13 no 100.0 99.8 3.294 3.301 0.006 11 0 no 0.158 0 0
1 74 ASP QB 72 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 75 ASP QB 71 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 76 GLU QG 29 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.099 0 0
1 77 ASN QD 70 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 80 ASP QB 51 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 82 PHE QB 69 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 84 ILE QG 9 no 100.0 99.7 1.047 1.050 0.003 13 0 no 0.116 0 0
1 86 MET QB 15 no 100.0 98.7 1.614 1.634 0.021 11 4 no 0.242 0 0
1 87 SER QB 68 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 89 ASN QB 50 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 89 ASN QD 49 no 100.0 0.0 0.000 0.009 0.009 4 0 no 0.172 0 0
1 91 LEU QB 48 no 100.0 0.0 0.000 0.002 0.002 4 0 no 0.118 0 0
1 91 LEU QD 47 no 100.0 100.0 0.437 0.437 0.000 4 0 no 0.027 0 0
1 93 GLY QA 67 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 94 ASP QB 46 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 95 TYR QB 4 no 100.0 99.4 2.620 2.636 0.016 17 6 no 0.326 0 0
1 97 LEU QB 8 no 100.0 98.9 1.197 1.210 0.013 14 3 no 0.220 0 0
1 97 LEU QD 1 no 100.0 99.9 17.206 17.230 0.024 31 10 no 0.289 0 0
1 99 ILE QG 28 no 100.0 0.0 0.000 0.002 0.002 6 0 no 0.109 0 0
1 101 ASP QB 27 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.077 0 0
1 102 PHE QB 66 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 103 SER QB 16 no 100.0 0.0 0.000 0.001 0.001 10 0 no 0.088 0 0
1 104 GLU QG 65 no 0.0 0.0 0.000 0.006 0.006 2 0 no 0.258 0 0
1 110 ASP QB 45 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 111 LEU QB 10 no 100.0 96.6 0.474 0.490 0.017 12 0 no 0.215 0 0
1 112 LYS QB 64 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 112 LYS QG 63 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 114 LEU QB 18 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.000 0 0
1 114 LEU QD 12 no 100.0 0.0 0.000 0.000 0.000 12 4 no 0.047 0 0
1 115 TRP QB 44 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 116 ASP QB 26 no 100.0 0.0 0.000 0.001 0.001 6 0 no 0.106 0 0
1 118 GLN QB 62 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 119 VAL QG 25 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 121 LYS QB 43 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 122 LEU QB 42 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 122 LEU QD 61 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 124 ARG QG 41 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 127 GLY QA 60 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 129 LEU QB 40 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.016 0 0
1 129 LEU QD 24 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
stop_
save_
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