NMR Restraints Grid
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NMR Restraints Grid |
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Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | in_recoord | stage | program | type | subtype | subsubtype |
|
|
383211 |
1jw2   |
5166 | cing | recoord | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_1jw2
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 60
_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 10
_Stereo_assign_list.Total_e_low_states 0.187
_Stereo_assign_list.Total_e_high_states 53.555
_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 5 PRO QD 60 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 6 LEU QB 17 no 90.0 100.0 1.785 1.785 0.000 13 7 no 0.005 0 0
1 6 LEU QD 9 no 90.0 100.0 5.537 5.539 0.003 16 9 no 0.141 0 0
1 8 LYS QB 41 no 100.0 0.0 0.000 0.000 0.000 7 3 no 0.000 0 0
1 8 LYS QG 26 no 40.0 100.0 0.028 0.028 0.000 10 3 no 0.000 0 0
1 10 ASP QB 8 no 30.0 96.5 0.027 0.028 0.001 16 8 no 0.076 0 0
1 11 TYR QB 22 no 100.0 0.0 0.000 0.000 0.000 11 2 no 0.016 0 0
1 12 LEU QB 20 no 10.0 92.5 0.000 0.000 0.000 12 4 no 0.008 0 0
1 12 LEU QD 19 no 40.0 100.0 0.751 0.751 0.000 12 4 no 0.014 0 0
1 13 MET QB 39 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
1 13 MET QG 42 no 100.0 0.0 0.000 0.000 0.000 7 4 no 0.000 0 0
1 14 ARG QB 46 no 50.0 100.0 0.162 0.162 0.000 6 0 no 0.005 0 0
1 14 ARG QG 59 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 15 LEU QB 18 no 100.0 0.0 0.000 0.000 0.000 12 4 no 0.007 0 0
1 15 LEU QD 2 no 100.0 100.0 8.698 8.698 0.000 24 7 no 0.026 0 0
1 17 ARG QB 40 no 100.0 0.0 0.000 0.000 0.000 7 0 no 0.000 0 0
1 18 CYS QB 35 no 100.0 0.0 0.000 0.000 0.000 8 2 no 0.041 0 0
1 19 GLN QG 49 no 20.0 100.0 0.001 0.001 0.000 5 0 no 0.000 0 0
1 21 ILE QG 55 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 24 LEU QB 15 no 100.0 0.0 0.000 0.000 0.000 13 4 no 0.026 0 0
1 24 LEU QD 7 no 100.0 99.9 4.369 4.373 0.004 16 7 no 0.108 0 0
1 25 GLU QB 29 no 100.0 0.0 0.000 0.000 0.000 9 2 no 0.019 0 0
1 25 GLU QG 34 no 100.0 0.0 0.000 0.000 0.000 8 2 no 0.007 0 0
1 26 ARG QB 45 no 100.0 99.9 0.469 0.470 0.000 6 0 no 0.027 0 0
1 26 ARG QG 48 no 100.0 0.0 0.000 0.000 0.000 5 0 no 0.000 0 0
1 27 VAL QG 11 no 100.0 99.1 0.816 0.823 0.007 15 2 no 0.200 0 0
1 28 ILE QG 44 no 20.0 99.9 0.264 0.265 0.000 6 0 no 0.025 0 0
1 30 LYS QG 58 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 31 ASN QB 38 no 100.0 91.8 0.001 0.002 0.000 8 4 no 0.119 0 0
1 33 TYR QB 52 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.005 0 0
1 34 GLU QG 51 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 35 LEU QB 6 no 100.0 0.0 0.000 0.067 0.067 16 6 no 0.277 0 0
1 35 LEU QD 1 no 100.0 94.8 1.263 1.332 0.069 27 10 no 0.237 0 0
1 36 SER QB 50 no 70.0 100.0 0.032 0.032 0.000 4 0 no 0.000 0 0
1 40 LEU QB 21 no 100.0 85.4 0.013 0.015 0.002 11 2 no 0.133 0 0
1 40 LEU QD 3 no 100.0 100.0 5.031 5.031 0.000 21 3 no 0.028 0 0
1 42 VAL QG 12 no 100.0 100.0 8.006 8.007 0.002 13 0 no 0.059 0 0
1 43 PHE QB 13 no 40.0 100.0 0.004 0.004 0.000 13 3 no 0.002 0 0
1 44 TYR QB 24 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.020 0 0
1 48 ASP QB 54 no 100.0 100.0 0.000 0.000 0.000 3 0 no 0.051 0 0
1 49 HIS QB 32 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.039 0 0
1 51 LEU QB 14 no 0.0 0.0 0.000 0.002 0.002 13 4 no 0.110 0 0
1 51 LEU QD 16 no 90.0 99.4 1.143 1.150 0.007 13 5 no 0.208 0 0
1 53 GLU QB 47 no 80.0 99.7 0.328 0.329 0.001 6 1 no 0.066 0 0
1 54 LEU QB 27 no 40.0 99.8 0.115 0.116 0.000 10 5 no 0.043 0 0
1 54 LEU QD 23 no 90.0 100.0 0.885 0.885 0.000 11 4 no 0.021 0 0
1 56 MET QG 33 no 60.0 99.5 0.277 0.278 0.001 8 1 no 0.117 0 0
1 57 ASN QB 36 no 100.0 0.0 0.000 0.000 0.000 8 3 no 0.000 0 0
1 57 ASN QD 56 no 100.0 0.0 0.000 0.000 0.000 3 3 no 0.000 0 0
1 58 LYS QB 43 no 100.0 99.9 1.000 1.001 0.001 6 0 no 0.061 0 0
1 59 LEU QB 37 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.050 0 0
1 59 LEU QD 5 no 100.0 99.8 2.963 2.969 0.006 16 6 no 0.122 0 0
1 60 TYR QB 31 no 100.0 0.0 0.000 0.005 0.005 8 0 no 0.145 0 0
1 61 ASP QB 53 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 62 LYS QG 57 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 63 ILE QG 10 no 100.0 99.9 3.850 3.852 0.002 15 0 no 0.080 0 0
1 64 PRO QD 25 no 100.0 14.8 0.000 0.000 0.000 10 3 no 0.017 0 0
1 67 VAL QG 4 no 100.0 100.0 5.544 5.544 0.000 20 3 no 0.019 0 0
1 68 TRP QB 28 no 100.0 0.0 0.000 0.003 0.003 9 0 no 0.110 0 0
1 71 ILE QG 30 no 20.0 85.0 0.006 0.007 0.001 8 0 no 0.100 0 0
stop_
save_
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