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 |
|
|
382433 |
1jh3   |
5070 | cing | recoord | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_1jh3
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 77
_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 0.187
_Stereo_assign_list.Total_e_high_states 0.187
_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 6 ASP QB 55 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 9 ASN QB 54 no 100.0 0.0 0.000 0.007 0.007 4 0 no 0.095 0 0
1 16 GLU QG 53 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 18 GLY QA 52 no 100.0 0.0 0.000 0.006 0.006 4 0 no 0.084 0 0
1 19 PHE QB 14 no 100.0 0.0 0.000 0.004 0.004 8 4 no 0.083 0 0
1 21 ASP QB 77 no 100.0 0.0 0.000 0.002 0.002 2 0 no 0.100 0 0
1 23 PRO QD 51 no 100.0 0.0 0.000 0.002 0.002 4 0 no 0.085 0 0
1 23 PRO QG 50 no 100.0 0.0 0.000 0.005 0.005 4 0 no 0.089 0 0
1 25 PHE QB 25 no 100.0 0.0 0.000 0.008 0.008 6 0 no 0.083 0 0
1 26 VAL QG 49 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 27 HIS QB 24 no 100.0 0.0 0.000 0.001 0.001 6 0 no 0.067 0 0
1 29 GLY QA 76 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.067 0 0
1 32 VAL QG 30 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 33 PRO QD 29 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 33 PRO QG 75 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 34 LEU QD 48 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 35 VAL QG 28 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 37 LEU QD 23 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 38 LEU QD 47 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 39 VAL QG 27 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 40 SER QB 22 no 100.0 0.0 0.000 0.005 0.005 6 0 no 0.097 0 0
1 42 GLY QA 46 no 100.0 0.0 0.000 0.005 0.005 4 0 no 0.083 0 0
1 43 ILE QG 6 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.000 0 0
1 44 SER QB 11 no 100.0 0.0 0.000 0.002 0.002 8 0 no 0.072 0 0
1 45 PRO QD 45 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.046 0 0
1 46 SER QB 44 no 100.0 0.0 0.000 0.008 0.008 4 0 no 0.091 0 0
1 48 ARG QB 74 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.080 0 0
1 48 ARG QD 73 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 48 ARG QG 72 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.012 0 0
1 49 GLN QB 43 no 100.0 0.0 0.000 0.004 0.004 4 0 no 0.087 0 0
1 49 GLN QE 71 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 52 GLU QG 70 no 100.0 0.0 0.000 0.012 0.012 2 0 no 0.096 0 0
1 53 ASP QB 21 no 100.0 0.0 0.000 0.010 0.010 6 0 no 0.089 0 0
1 55 GLN QB 13 no 100.0 0.0 0.000 0.005 0.005 8 4 no 0.083 0 0
1 55 GLN QE 56 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 56 ASN QD 69 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 57 GLY QA 10 no 100.0 0.0 0.000 0.002 0.002 8 0 no 0.087 0 0
1 59 ILE QG 68 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.015 0 0
1 60 TYR QB 20 no 100.0 0.0 0.000 0.007 0.007 6 0 no 0.087 0 0
1 62 ASN QB 2 no 0.0 0.0 0.000 0.002 0.002 16 12 no 0.068 0 0
1 62 ASN QD 42 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 63 GLY QA 67 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 64 GLU QB 66 no 100.0 0.0 0.000 0.004 0.004 2 0 no 0.081 0 0
1 65 ARG QB 19 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 65 ARG QG 41 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 66 LEU QD 26 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 67 GLN QB 18 no 100.0 0.0 0.000 0.004 0.004 6 0 no 0.091 0 0
1 67 GLN QG 40 no 0.0 0.0 0.000 0.005 0.005 4 0 no 0.102 0 0
1 68 ASP QB 39 no 0.0 0.0 0.000 0.004 0.004 4 0 no 0.086 0 0
1 70 GLY QA 38 no 100.0 0.0 0.000 0.006 0.006 4 0 no 0.091 0 0
1 72 ILE QG 65 no 100.0 0.0 0.000 0.006 0.006 2 0 no 0.090 0 0
1 73 LEU QD 1 no 100.0 0.0 0.000 0.000 0.000 16 4 no 0.000 0 0
1 77 HIS QB 3 no 100.0 0.0 0.000 0.003 0.003 12 4 no 0.079 0 0
1 78 ARG QB 37 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.063 0 0
1 78 ARG QG 8 no 100.0 0.0 0.000 0.001 0.001 10 8 no 0.071 0 0
1 79 LEU QB 64 no 0.0 0.0 0.000 0.004 0.004 2 0 no 0.090 0 0
1 79 LEU QD 7 no 100.0 0.0 0.000 0.000 0.000 10 8 no 0.000 0 0
1 80 GLU QG 36 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.076 0 0
1 81 GLY QA 35 no 100.0 0.0 0.000 0.007 0.007 4 0 no 0.093 0 0
1 83 PHE QB 12 no 100.0 0.0 0.000 0.002 0.002 8 4 no 0.072 0 0
1 85 VAL QG 34 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 86 ILE QG 63 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 87 ARG QB 62 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 87 ARG QD 33 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 87 ARG QG 61 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.038 0 0
1 88 ARG QB 32 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 88 ARG QD 17 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 88 ARG QG 60 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 89 GLY QA 59 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 92 LYS QB 16 no 100.0 0.0 0.000 0.001 0.001 6 0 no 0.069 0 0
1 92 LYS QD 58 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 93 TYR QB 57 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 94 TYR QB 5 no 100.0 0.0 0.000 0.015 0.015 10 4 no 0.111 0 0
1 95 LEU QB 9 no 100.0 0.0 0.000 0.005 0.005 8 0 no 0.083 0 0
1 95 LEU QD 4 no 100.0 0.0 0.000 0.000 0.000 12 8 no 0.000 0 0
1 97 ARG QB 15 no 100.0 0.0 0.000 0.010 0.010 6 0 no 0.101 0 0
1 98 TYR QB 31 no 100.0 0.0 0.000 0.013 0.013 4 0 no 0.103 0 0
stop_
save_
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