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 |
|
|
580997 |
2mra   |
25067 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2mra
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 73
_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 0.427
_Stereo_assign_list.Total_e_high_states 77.061
_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 LYS QB 72 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 6 LEU QB 26 no 100.0 99.9 1.600 1.603 0.002 10 2 no 0.144 0 0
1 6 LEU QD 12 no 55.0 97.2 0.456 0.469 0.013 34 0 no 0.191 0 0
1 7 ARG QG 71 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 8 VAL QG 7 no 85.0 99.3 1.364 1.374 0.010 60 12 no 0.186 0 0
1 9 GLU QG 39 no 100.0 0.0 0.000 0.010 0.010 8 0 no 0.192 0 0
1 10 ILE QG 70 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 12 ILE QG 38 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 13 ASP QB 37 no 0.0 0.0 0.000 0.005 0.005 8 0 no 0.109 0 0
1 14 CYS QB 69 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 15 GLY QA 68 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 23 TYR QB 67 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 24 ASP QB 36 no 0.0 0.0 0.000 0.005 0.005 8 0 no 0.156 0 0
1 25 LEU QD 1 no 100.0 99.9 11.338 11.344 0.007 74 14 no 0.202 0 0
1 26 TYR QB 22 no 100.0 100.0 0.030 0.030 0.000 14 4 no 0.215 0 0
1 27 PHE QB 25 no 100.0 0.0 0.000 0.008 0.008 12 0 no 0.211 0 0
1 28 SER QB 66 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 36 LEU QD 6 no 100.0 99.8 15.212 15.236 0.024 60 12 no 0.215 0 0
1 37 LEU QB 18 no 90.0 26.9 0.001 0.005 0.004 20 2 no 0.118 0 0
1 37 LEU QD 3 no 100.0 98.9 4.730 4.783 0.053 70 8 no 0.277 0 0
1 38 LYS QB 73 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 39 LYS QB 65 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 40 VAL QG 4 no 100.0 100.0 12.007 12.008 0.000 70 12 no 0.044 0 0
1 42 GLU QG 35 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 46 ASP QB 24 no 100.0 0.0 0.000 0.000 0.000 12 0 no 0.000 0 0
1 50 LYS QG 64 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 51 GLN QB 63 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 51 GLN QG 62 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 53 CYS QB 21 no 100.0 0.0 0.000 0.002 0.002 16 8 no 0.129 0 0
1 54 LYS QB 34 no 100.0 0.0 0.000 0.001 0.001 8 0 no 0.106 0 0
1 55 ARG QB 61 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 55 ARG QG 33 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 56 VAL QG 9 no 95.0 98.1 1.408 1.435 0.027 38 8 no 0.237 0 0
1 57 LYS QG 60 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 58 ILE QG 32 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 59 ARG QG 31 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 60 PHE QB 15 no 100.0 98.9 7.241 7.319 0.079 28 6 no 0.302 0 0
1 61 GLU QB 59 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 61 GLU QG 58 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 62 LYS QB 57 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 62 LYS QG 23 no 100.0 0.0 0.000 0.000 0.000 12 0 no 0.070 0 0
1 65 LEU QD 14 no 100.0 0.0 0.000 0.003 0.003 28 0 no 0.125 0 0
1 66 ASP QB 30 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 68 ASP QB 56 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 70 ARG QB 55 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 70 ARG QD 54 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 71 LYS QG 53 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 78 LEU QB 52 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 78 LEU QD 13 no 100.0 100.0 1.894 1.894 0.000 30 4 no 0.028 0 0
1 79 GLU QG 41 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
1 80 VAL QG 2 no 10.0 85.3 0.039 0.046 0.007 70 8 no 0.080 0 0
1 82 ASN QB 17 no 30.0 99.1 0.182 0.184 0.002 20 0 no 0.092 0 0
1 82 ASN QD 20 no 100.0 0.0 0.000 0.000 0.000 20 4 no 0.011 0 0
1 84 ILE QG 19 no 100.0 0.0 0.000 0.032 0.032 20 4 no 0.311 0 0
1 86 ASN QD 51 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 87 GLU QB 29 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 87 GLU QG 50 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 88 LEU QB 49 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 88 LEU QD 11 no 85.0 99.3 1.113 1.121 0.008 34 0 no 0.146 0 0
1 89 GLY QA 48 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 92 GLN QB 47 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 92 GLN QE 28 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 93 SER QB 40 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
1 98 ASP QB 46 no 0.0 0.0 0.000 0.013 0.013 4 0 no 0.299 0 0
1 100 ASP QB 45 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 103 GLU QB 27 no 100.0 0.0 0.000 0.001 0.001 8 0 no 0.070 0 0
1 104 VAL QG 16 no 100.0 0.0 0.000 0.000 0.000 24 0 no 0.000 0 0
1 106 VAL QG 8 no 100.0 99.9 1.631 1.633 0.002 42 4 no 0.112 0 0
1 107 ILE QG 44 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 108 LEU QB 43 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 108 LEU QD 5 no 100.0 99.8 9.849 9.871 0.022 62 0 no 0.245 0 0
1 109 GLU QB 42 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 110 LEU QD 10 no 85.0 98.7 6.536 6.625 0.089 34 0 no 0.337 0 0
stop_
save_
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