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 |
|
|
494340 |
2l7q   |
17370 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2l7q
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 84
_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 0.035
_Stereo_assign_list.Total_e_high_states 71.740
_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 4 LEU QB 27 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.008 0 0
1 4 LEU QD 26 no 50.0 96.6 0.016 0.016 0.001 8 4 no 0.092 0 0
1 7 GLN QE 80 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 12 PHE QB 79 no 15.0 100.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 14 VAL QG 2 no 100.0 100.0 5.259 5.259 0.001 29 7 no 0.067 0 0
1 17 MET QG 56 no 5.0 79.0 0.000 0.000 0.000 4 4 no 0.028 0 0
1 19 VAL QG 6 no 100.0 100.0 5.871 5.872 0.002 22 4 no 0.079 0 0
1 21 ASP QB 53 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 22 GLU QB 52 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.023 0 0
1 27 GLU QB 16 no 100.0 0.0 0.000 0.002 0.002 10 0 no 0.154 0 0
1 27 GLU QG 51 no 100.0 0.0 0.000 0.003 0.003 4 0 no 0.176 0 0
1 29 VAL QG 10 no 100.0 99.9 1.429 1.430 0.001 16 0 no 0.094 0 0
1 31 ILE QG 25 no 65.0 100.0 0.564 0.565 0.000 8 4 no 0.032 0 0
1 32 ARG QB 55 no 5.0 76.6 0.000 0.000 0.000 4 4 no 0.028 0 0
1 33 LEU QD 9 no 85.0 99.8 0.768 0.769 0.001 17 4 no 0.117 0 0
1 34 GLU QB 78 no 10.0 100.0 0.092 0.092 0.000 2 0 no 0.000 0 0
1 34 GLU QG 24 no 30.0 97.8 0.075 0.077 0.002 8 4 no 0.087 0 0
1 35 ILE QG 34 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.010 0 0
1 36 LYS QE 50 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 37 PRO QB 49 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.067 0 0
1 37 PRO QD 77 no 75.0 100.0 0.768 0.768 0.000 2 0 no 0.025 0 0
1 39 GLY QA 76 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 42 ILE QG 75 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 45 VAL QG 18 no 95.0 100.0 3.939 3.940 0.001 10 2 no 0.099 0 0
1 46 TYR QB 74 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.033 0 0
1 48 LEU QD 11 no 100.0 99.9 2.912 2.914 0.002 15 4 no 0.184 0 0
1 49 ARG QB 73 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 49 ARG QG 72 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 52 GLN QB 71 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 52 GLN QE 70 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.020 0 0
1 52 GLN QG 48 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.046 0 0
1 56 LYS QB 84 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.027 0 0
1 57 GLY QA 22 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.022 0 0
1 58 SER QB 33 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.000 0 0
1 59 LEU QB 32 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.000 0 0
1 59 LEU QD 1 no 100.0 100.0 12.185 12.186 0.001 34 10 no 0.066 0 0
1 60 LYS QB 20 no 25.0 99.3 0.011 0.011 0.000 9 1 no 0.034 0 0
1 60 LYS QG 47 no 35.0 99.2 0.068 0.069 0.001 4 0 no 0.083 0 0
1 61 MET QG 38 no 5.0 95.6 0.016 0.017 0.001 5 0 no 0.085 0 0
1 62 GLU QG 23 no 10.0 72.2 0.003 0.004 0.001 8 4 no 0.114 0 0
1 66 VAL QG 13 no 100.0 100.0 1.240 1.240 0.000 12 3 no 0.036 0 0
1 67 LEU QD 3 no 100.0 100.0 4.362 4.363 0.001 27 3 no 0.059 0 0
1 68 LYS QG 69 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 74 LEU QB 46 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 74 LEU QD 17 no 80.0 99.9 2.831 2.833 0.002 10 2 no 0.109 0 0
1 75 LEU QB 37 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 75 LEU QD 14 no 90.0 99.9 1.190 1.191 0.001 12 5 no 0.082 0 0
1 77 GLU QB 68 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 78 TRP QB 21 no 50.0 99.9 0.294 0.295 0.000 8 0 no 0.052 0 0
1 79 LYS QB 45 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.002 0 0
1 79 LYS QG 12 no 35.0 98.2 0.085 0.086 0.002 13 4 no 0.126 0 0
1 80 PHE QB 67 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 81 ARG QB 54 no 100.0 14.6 0.000 0.001 0.001 4 4 no 0.114 0 0
1 82 LEU QB 28 no 100.0 0.0 0.000 0.000 0.000 8 6 no 0.000 0 0
1 82 LEU QD 4 no 100.0 100.0 8.312 8.313 0.000 24 9 no 0.050 0 0
1 86 SER QB 66 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 87 GLN QB 65 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.037 0 0
1 88 SER QB 83 no 30.0 99.9 0.060 0.060 0.000 2 2 no 0.027 0 0
1 89 ASP QB 64 no 100.0 0.0 0.000 0.002 0.002 2 0 no 0.222 0 0
1 90 LYS QB 31 no 100.0 0.0 0.000 0.001 0.001 6 0 no 0.100 0 0
1 91 GLU QB 44 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.033 0 0
1 93 GLN QE 63 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.084 0 0
1 93 GLN QG 62 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 95 ILE QG 43 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.011 0 0
1 96 ASP QB 42 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.056 0 0
1 97 LEU QB 15 no 10.0 100.0 0.024 0.024 0.000 12 6 no 0.012 0 0
1 97 LEU QD 5 no 100.0 100.0 10.558 10.558 0.000 23 9 no 0.029 0 0
1 98 TYR QB 82 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.041 0 0
1 99 PHE QB 61 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 100 GLU QB 81 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.053 0 0
1 100 GLU QG 29 no 15.0 95.0 0.011 0.012 0.001 7 1 no 0.104 0 0
1 106 LEU QD 8 no 100.0 100.0 5.414 5.415 0.001 21 5 no 0.053 0 0
1 107 GLN QB 60 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 107 GLN QE 59 no 35.0 99.7 0.109 0.109 0.000 2 0 no 0.053 0 0
1 108 GLN QB 30 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 109 LEU QB 19 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.000 0 0
1 109 LEU QD 7 no 100.0 100.0 3.238 3.239 0.001 22 7 no 0.068 0 0
1 113 PHE QB 41 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 114 ASN QB 40 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.036 0 0
1 114 ASN QD 58 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.081 0 0
1 116 LYS QB 57 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.015 0 0
1 117 LEU QB 36 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.010 0 0
1 117 LEU QD 35 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 118 GLU QG 39 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.122 0 0
stop_
save_
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