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 |
|
|
381423 |
1j0t   |
5633 | cing | recoord | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_1j0t
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 90
_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 0.257
_Stereo_assign_list.Total_e_high_states 11.485
_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 PHE QB 89 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 4 ILE QG 71 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 5 ASP QB 70 no 100.0 0.0 0.000 0.002 0.002 6 0 no 0.132 0 0
1 6 ASN QB 41 no 0.0 0.0 0.000 0.005 0.005 10 0 no 0.121 0 0
1 6 ASN QD 83 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 8 CYS QB 6 no 100.0 0.0 0.000 0.001 0.001 28 16 no 0.058 0 0
1 9 ARG QB 34 no 100.0 0.0 0.000 0.000 0.000 12 0 no 0.000 0 0
1 9 ARG QG 88 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 10 GLY QA 69 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 11 VAL QG 33 no 100.0 0.0 0.000 0.000 0.000 14 8 no 0.000 0 0
1 12 MET QG 68 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 14 ASN QB 5 no 100.0 0.0 0.000 0.000 0.000 30 16 no 0.044 0 0
1 14 ASN QD 52 no 100.0 0.0 0.000 0.001 0.001 10 8 no 0.083 0 0
1 17 ILE QG 22 no 100.0 0.0 0.000 0.011 0.011 16 8 no 0.158 0 0
1 18 TYR QB 11 no 100.0 0.0 0.000 0.000 0.000 20 8 no 0.048 0 0
1 19 LYS QB 75 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 19 LYS QG 28 no 100.0 0.0 0.000 0.000 0.000 14 4 no 0.019 0 0
1 20 LYS QB 17 no 100.0 0.0 0.000 0.000 0.000 18 8 no 0.034 0 0
1 20 LYS QD 55 no 100.0 0.0 0.000 0.014 0.014 8 0 no 0.203 0 0
1 20 LYS QE 8 no 0.0 0.0 0.000 0.009 0.009 24 12 no 0.152 0 0
1 20 LYS QG 74 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 21 VAL QG 4 no 100.0 0.0 0.000 0.000 0.000 32 12 no 0.000 0 0
1 22 VAL QG 3 no 100.0 0.0 0.000 0.000 0.000 34 20 no 0.000 0 0
1 23 ARG QD 51 no 100.0 0.0 0.000 0.000 0.000 10 8 no 0.000 0 0
1 23 ARG QG 37 no 100.0 0.0 0.000 0.000 0.000 12 4 no 0.017 0 0
1 24 VAL QG 2 no 100.0 0.0 0.000 0.000 0.000 36 24 no 0.000 0 0
1 25 CYS QB 18 no 100.0 0.0 0.000 0.000 0.000 18 12 no 0.000 0 0
1 26 GLU QG 50 no 100.0 0.0 0.000 0.000 0.000 10 8 no 0.000 0 0
1 27 ASP QB 54 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 28 CYS QB 40 no 100.0 0.0 0.000 0.000 0.000 12 8 no 0.000 0 0
1 30 ASN QB 73 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.014 0 0
1 30 ASN QD 82 no 100.0 0.0 0.000 0.006 0.006 4 0 no 0.146 0 0
1 31 ILE QG 81 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.048 0 0
1 32 PHE QB 14 no 100.0 0.0 0.000 0.000 0.000 20 12 no 0.020 0 0
1 33 ARG QG 47 no 10.0 0.0 0.000 0.005 0.005 10 4 no 0.095 0 0
1 34 LEU QB 21 no 100.0 0.0 0.000 0.009 0.009 16 8 no 0.155 0 0
1 34 LEU QD 39 no 100.0 0.0 0.000 0.000 0.000 12 8 no 0.000 0 0
1 35 PRO QB 80 no 100.0 0.0 0.000 0.027 0.027 4 0 no 0.174 0 0
1 35 PRO QD 32 no 100.0 0.0 0.000 0.000 0.000 14 8 no 0.000 0 0
1 35 PRO QG 87 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 37 LEU QB 79 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 37 LEU QD 10 no 100.0 0.0 0.000 0.000 0.000 20 8 no 0.000 0 0
1 39 GLY QA 62 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.022 0 0
1 41 CYS QB 16 no 100.0 0.0 0.000 0.000 0.000 18 8 no 0.000 0 0
1 42 ARG QD 49 no 100.0 0.0 0.000 0.000 0.000 10 8 no 0.022 0 0
1 42 ARG QG 20 no 100.0 0.0 0.000 0.000 0.000 16 4 no 0.000 0 0
1 43 ASN QB 27 no 100.0 0.0 0.000 0.003 0.003 14 4 no 0.082 0 0
1 43 ASN QD 46 no 100.0 0.0 0.000 0.001 0.001 10 4 no 0.075 0 0
1 44 ARG QG 19 no 20.0 0.0 0.000 0.086 0.086 16 4 no 0.329 0 0
1 45 CYS QB 72 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 46 PHE QB 31 no 100.0 0.0 0.000 0.000 0.000 14 8 no 0.000 0 0
1 47 TYR QB 45 no 100.0 0.0 0.000 0.021 0.021 10 4 no 0.300 0 0
1 48 ASN QB 86 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 49 GLU QB 78 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 50 TRP QB 24 no 100.0 0.0 0.000 0.002 0.002 14 0 no 0.078 0 0
1 51 PHE QB 67 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 51 PHE QD 90 no 100.0 100.0 11.228 11.233 0.005 1 0 no 0.149 0 0
1 52 LEU QB 66 no 100.0 0.0 0.000 0.008 0.008 6 0 no 0.120 0 0
1 53 ILE QG 65 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 54 CYS QB 30 no 100.0 0.0 0.000 0.001 0.001 14 8 no 0.079 0 0
1 55 LEU QB 36 no 100.0 0.0 0.000 0.000 0.000 12 4 no 0.000 0 0
1 55 LEU QD 1 no 100.0 0.0 0.000 0.000 0.000 56 24 no 0.000 0 0
1 56 LYS QB 53 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 56 LYS QG 61 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
1 59 ASN QB 35 no 100.0 0.0 0.000 0.001 0.001 12 4 no 0.089 0 0
1 59 ASN QD 60 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.027 0 0
1 60 ARG QB 64 no 100.0 0.0 0.000 0.000 0.000 8 8 no 0.000 0 0
1 60 ARG QD 23 no 100.0 0.0 0.000 0.000 0.000 16 12 no 0.000 0 0
1 60 ARG QG 77 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 61 GLU QB 85 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 61 GLU QG 38 no 100.0 0.0 0.000 0.001 0.001 12 8 no 0.083 0 0
1 63 GLU QB 26 no 100.0 0.0 0.000 0.001 0.001 14 4 no 0.060 0 0
1 63 GLU QG 59 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
1 64 ILE QG 29 no 100.0 0.0 0.000 0.001 0.001 14 8 no 0.070 0 0
1 66 LYS QB 44 no 100.0 0.0 0.000 0.003 0.003 10 4 no 0.117 0 0
1 66 LYS QD 76 no 100.0 0.0 0.000 0.013 0.013 4 0 no 0.204 0 0
1 66 LYS QE 13 no 100.0 0.0 0.000 0.001 0.001 20 12 no 0.080 0 0
1 66 LYS QG 43 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.000 0 0
1 67 PHE QB 25 no 100.0 0.0 0.000 0.012 0.012 14 4 no 0.275 0 0
1 68 ARG QG 84 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 69 VAL QG 58 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
1 70 TRP QB 9 no 100.0 0.0 0.000 0.000 0.000 22 4 no 0.000 0 0
1 71 ILE QG 63 no 100.0 0.0 0.000 0.000 0.000 8 8 no 0.000 0 0
1 72 SER QB 15 no 100.0 0.0 0.000 0.000 0.000 20 16 no 0.037 0 0
1 73 ILE QG 42 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.000 0 0
1 74 LEU QB 57 no 100.0 0.0 0.000 0.005 0.005 8 4 no 0.074 0 0
1 74 LEU QD 7 no 100.0 0.0 0.000 0.000 0.000 26 20 no 0.000 0 0
1 75 ASN QB 12 no 100.0 0.0 0.000 0.002 0.002 20 12 no 0.082 0 0
1 75 ASN QD 48 no 100.0 0.0 0.000 0.000 0.000 10 8 no 0.026 0 0
1 78 GLN QB 56 no 100.0 0.0 0.000 0.001 0.001 8 4 no 0.070 0 0
stop_
save_
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