NMR Restraints Grid
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NMR Restraints Grid |
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Result table
| image | mrblock_id | pdb_id | cing | stage | program | type | subtype | subsubtype |
|
|
460618 |
2cs5   |
cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2cs5
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 115
_Stereo_assign_list.Swap_count 0
_Stereo_assign_list.Swap_percentage 0.0
_Stereo_assign_list.Deassign_count 1
_Stereo_assign_list.Deassign_percentage 0.9
_Stereo_assign_list.Model_count 20
_Stereo_assign_list.Total_e_low_states 14.617
_Stereo_assign_list.Total_e_high_states 205.829
_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 11 ILE QG 80 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 12 PRO QD 79 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 16 LEU QB 49 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.000 0 0
1 16 LEU QD 25 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.000 0 0
1 17 VAL QG 46 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 18 LEU QB 78 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 18 LEU QD 12 no 100.0 100.0 7.740 7.740 0.000 16 4 no 0.026 0 0
1 20 ARG QB 77 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 20 ARG QD 85 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
1 20 ARG QG 76 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 21 MET QB 26 no 100.0 100.0 1.848 1.848 0.000 9 2 no 0.000 0 0
1 21 MET QG 45 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 22 LYS QB 89 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.072 0 0
1 22 LYS QD 112 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 22 LYS QG 111 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 23 PRO QB 35 no 100.0 100.0 0.862 0.862 0.000 8 4 no 0.000 0 0
1 23 PRO QD 52 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.072 0 0
1 24 ASP QB 110 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 26 ASN QB 75 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 27 GLY QA 88 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 28 ARG QB 109 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 29 PHE QB 74 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 30 GLY QA 30 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 31 PHE QB 34 no 100.0 0.0 0.000 0.000 0.000 8 2 no 0.000 0 0
1 32 ASN QB 48 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.001 0 0
1 33 VAL QG 8 no 100.0 100.0 10.178 10.178 0.000 23 6 no 0.002 0 0
1 34 LYS QB 108 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.005 0 0
1 34 LYS QE 73 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.007 0 0
1 35 GLY QA 14 no 100.0 100.0 1.784 1.784 0.000 16 9 no 0.002 0 0
1 36 GLY QA 115 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 37 TYR QB 44 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 38 ASP QB 107 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 39 GLN QB 87 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 39 GLN QG 72 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 40 LYS QB 106 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 40 LYS QD 105 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 40 LYS QG 104 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.001 0 0
1 41 MET QB 18 no 100.0 100.0 0.625 0.625 0.000 13 8 no 0.002 0 0
1 41 MET QG 13 no 100.0 100.0 0.664 0.664 0.000 16 9 no 0.000 0 0
1 42 PRO QB 21 no 100.0 100.0 2.060 2.060 0.000 12 2 no 0.013 0 0
1 42 PRO QD 27 no 100.0 100.0 0.739 0.739 0.000 9 5 no 0.000 0 0
1 42 PRO QG 71 no 80.0 100.0 0.085 0.085 0.000 4 0 no 0.000 0 0
1 43 VAL QG 3 no 100.0 100.0 21.481 21.481 0.000 31 9 no 0.001 0 0
1 44 ILE QG 70 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 45 VAL QG 1 no 100.0 100.0 15.618 15.618 0.000 42 11 no 0.015 0 0
1 47 ARG QB 33 no 100.0 100.0 1.446 1.446 0.000 8 2 no 0.001 0 0
1 47 ARG QD 69 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.013 0 0
1 47 ARG QG 68 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 48 VAL QG 20 no 100.0 0.0 0.000 0.000 0.000 12 2 no 0.004 0 0
1 50 PRO QB 103 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 50 PRO QD 67 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 50 PRO QG 102 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 51 GLY QA 84 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
1 53 PRO QB 83 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
1 53 PRO QD 43 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 53 PRO QG 101 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 55 ASP QB 19 no 100.0 0.0 0.000 0.000 0.000 12 0 no 0.008 0 0
1 56 LEU QD 11 no 100.0 100.0 2.737 2.737 0.000 16 2 no 0.000 0 0
1 57 CYS QB 42 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 58 VAL QG 66 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.004 0 0
1 59 PRO QB 41 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.011 0 0
1 60 ARG QB 65 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 60 ARG QG 40 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.009 0 0
1 61 LEU QB 22 no 100.0 100.0 1.833 1.833 0.000 12 6 no 0.000 0 0
1 61 LEU QD 7 no 100.0 0.0 0.000 0.000 0.000 24 10 no 0.006 0 0
1 62 ASN QB 64 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 63 GLU QB 63 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 63 GLU QG 24 no 100.0 0.0 0.000 0.000 0.000 10 2 no 0.003 0 0
1 64 GLY QA 62 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 65 ASP QB 16 no 100.0 100.0 0.448 0.448 0.000 14 6 no 0.034 0 0
1 66 GLN QB 100 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 66 GLN QE 114 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 66 GLN QG 23 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.001 0 0
1 67 VAL QG 6 no 100.0 100.0 18.714 18.714 0.000 24 5 no 0.000 0 0
1 68 VAL QG 39 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 69 LEU QB 51 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 69 LEU QD 9 no 100.0 100.0 13.834 13.834 0.000 20 8 no 0.004 0 0
1 70 ILE QG 99 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 71 ASN QB 98 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 71 ASN QD 97 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 72 GLY QA 82 no 100.0 100.0 0.779 0.779 0.000 4 2 no 0.000 0 0
1 74 ASP QB 81 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.004 0 0
1 75 ILE QG 47 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.000 0 0
1 77 GLU QG 61 no 0.0 0.0 0.000 0.000 0.000 4 0 no 0.008 0 0
1 81 ASP QB 60 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 82 GLN QB 38 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 83 VAL QG 4 no 100.0 35.9 8.194 22.810 14.616 28 7 yes 4.776 46 59
1 84 VAL QG 15 no 100.0 100.0 7.406 7.406 0.000 14 0 no 0.000 0 0
1 85 LEU QB 37 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.007 0 0
1 85 LEU QD 29 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 86 PHE QB 32 no 100.0 0.0 0.000 0.000 0.000 8 2 no 0.000 0 0
1 88 LYS QB 28 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 88 LYS QG 59 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 92 GLU QG 96 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 97 GLU QG 58 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 98 LEU QB 95 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 98 LEU QD 94 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 99 MET QB 93 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 99 MET QG 113 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 100 LEU QB 17 no 100.0 100.0 0.707 0.707 0.000 14 8 no 0.003 0 0
1 100 LEU QD 5 no 100.0 100.0 17.634 17.634 0.000 28 10 no 0.001 0 0
1 101 LEU QB 50 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 101 LEU QD 10 no 100.0 100.0 23.173 23.173 0.000 18 6 no 0.000 0 0
1 102 VAL QG 2 no 100.0 100.0 27.592 27.593 0.000 38 10 no 0.024 0 0
1 103 ARG QG 86 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 104 PRO QB 31 no 100.0 100.0 3.033 3.034 0.000 8 1 no 0.024 0 0
1 104 PRO QD 92 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 105 ASN QB 57 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 107 VAL QG 56 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 108 TYR QB 55 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 109 ASP QB 91 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 110 VAL QG 54 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 111 VAL QG 36 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 112 GLU QB 53 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 115 GLY QA 90 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
stop_
save_
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