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 |
|
|
417968 |
2ds4   |
10327 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2ds4
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 113
_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 0.013
_Stereo_assign_list.Total_e_high_states 316.145
_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 SER QB 96 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.003 0 0
1 7 GLY QA 112 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 8 GLU QB 95 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.007 0 0
1 8 GLU QG 94 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.050 0 0
1 9 VAL QG 17 no 100.0 100.0 16.044 16.044 0.000 19 4 no 0.008 0 0
1 10 ASP QB 5 no 100.0 100.0 3.287 3.287 0.000 29 9 no 0.006 0 0
1 11 PRO QB 73 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 11 PRO QG 56 no 100.0 100.0 2.256 2.256 0.000 9 3 no 0.003 0 0
1 13 LYS QB 34 no 100.0 0.0 0.000 0.000 0.000 14 6 no 0.017 0 0
1 13 LYS QD 22 no 100.0 100.0 1.313 1.313 0.000 18 7 no 0.000 0 0
1 13 LYS QG 20 no 100.0 100.0 1.143 1.143 0.000 18 6 no 0.000 0 0
1 14 CYS QB 16 no 100.0 100.0 1.958 1.958 0.000 20 6 no 0.000 0 0
1 15 VAL QG 18 no 100.0 100.0 20.170 20.170 0.000 19 6 no 0.006 0 0
1 16 LEU QB 42 no 100.0 100.0 1.214 1.214 0.000 12 7 no 0.002 0 0
1 16 LEU QD 8 no 100.0 100.0 23.966 23.966 0.000 27 11 no 0.000 0 0
1 17 GLN QB 47 no 100.0 0.0 0.000 0.000 0.000 10 2 no 0.001 0 0
1 17 GLN QE 98 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
1 18 GLY QA 31 no 100.0 100.0 1.592 1.592 0.000 15 9 no 0.001 0 0
1 19 GLU QB 93 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 20 ASP QB 92 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.001 0 0
1 21 LEU QB 64 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
1 21 LEU QD 1 no 100.0 100.0 1.244 1.244 0.000 37 16 no 0.007 0 0
1 22 HIS QB 91 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.006 0 0
1 23 ARG QB 90 no 100.0 0.0 0.000 0.002 0.002 4 0 no 0.141 0 0
1 23 ARG QD 111 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 25 ARG QB 62 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.005 0 0
1 26 GLU QB 32 no 100.0 0.0 0.000 0.000 0.000 14 2 no 0.016 0 0
1 27 LYS QB 100 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 27 LYS QD 110 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 27 LYS QE 51 no 100.0 0.0 0.000 0.002 0.002 10 8 no 0.153 0 0
1 27 LYS QG 50 no 100.0 0.0 0.000 0.002 0.002 10 4 no 0.153 0 0
1 28 GLN QB 46 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.000 0 0
1 32 PHE QB 35 no 100.0 100.0 0.375 0.375 0.000 14 8 no 0.000 0 0
1 34 LEU QB 14 no 100.0 100.0 2.266 2.266 0.000 21 10 no 0.000 0 0
1 34 LEU QD 13 no 100.0 100.0 19.375 19.375 0.000 22 9 no 0.000 0 0
1 35 LEU QD 25 no 100.0 100.0 4.840 4.840 0.000 16 2 no 0.001 0 0
1 36 CYS QB 21 no 100.0 100.0 1.106 1.106 0.000 18 7 no 0.002 0 0
1 37 LYS QD 97 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
1 37 LYS QG 53 no 100.0 100.0 2.030 2.030 0.000 9 0 no 0.002 0 0
1 38 ASP QB 61 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 41 GLY QA 26 no 100.0 0.0 0.000 0.000 0.000 16 10 no 0.000 0 0
1 42 GLU QB 89 no 100.0 100.0 0.647 0.647 0.000 4 0 no 0.006 0 0
1 42 GLU QG 52 no 100.0 100.0 0.407 0.407 0.000 9 0 no 0.003 0 0
1 43 ILE QG 60 no 100.0 100.0 1.517 1.517 0.000 8 0 no 0.011 0 0
1 44 MET QG 41 no 100.0 0.0 0.000 0.000 0.000 12 4 no 0.000 0 0
1 46 ARG QB 63 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.040 0 0
1 46 ARG QD 99 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.033 0 0
1 47 GLY QA 109 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 49 ASP QB 40 no 100.0 0.0 0.000 0.000 0.000 12 4 no 0.009 0 0
1 50 ASN QB 72 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.007 0 0
1 51 VAL QG 12 no 100.0 100.0 21.318 21.318 0.000 22 8 no 0.009 0 0
1 52 GLN QB 76 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.003 0 0
1 52 GLN QG 88 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.052 0 0
1 53 VAL QG 11 no 100.0 100.0 19.388 19.388 0.000 22 3 no 0.000 0 0
1 55 VAL QG 7 no 100.0 100.0 15.030 15.030 0.000 27 9 no 0.005 0 0
1 56 VAL QG 28 no 100.0 100.0 14.655 14.655 0.000 15 2 no 0.003 0 0
1 57 PRO QB 59 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 57 PRO QG 30 no 100.0 100.0 0.568 0.568 0.000 15 6 no 0.000 0 0
1 59 ASP QB 71 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 60 LYS QB 78 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 62 ASP QB 108 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.009 0 0
1 63 SER QB 43 no 100.0 0.0 0.000 0.000 0.000 12 8 no 0.000 0 0
1 64 PRO QB 107 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 64 PRO QD 106 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 65 VAL QG 10 no 100.0 100.0 21.099 21.099 0.000 22 3 no 0.002 0 0
1 66 ARG QG 87 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 68 MET QB 49 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.006 0 0
1 70 GLN QB 44 no 100.0 100.0 0.980 0.980 0.000 11 0 no 0.000 0 0
1 70 GLN QE 105 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 71 ASP QB 104 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 72 ASN QB 45 no 100.0 100.0 0.171 0.171 0.000 10 0 no 0.000 0 0
1 73 LYS QB 103 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 73 LYS QD 86 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 73 LYS QG 85 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.018 0 0
1 75 GLY QA 74 no 100.0 100.0 1.365 1.365 0.000 6 1 no 0.000 0 0
1 77 TYR QB 19 no 100.0 100.0 1.538 1.538 0.000 19 8 no 0.000 0 0
1 79 ILE QG 70 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 80 SER QB 77 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.006 0 0
1 81 TYR QB 36 no 100.0 100.0 1.194 1.194 0.000 13 5 no 0.002 0 0
1 83 PRO QB 29 no 100.0 100.0 1.812 1.812 0.000 15 4 no 0.000 0 0
1 83 PRO QD 24 no 100.0 100.0 0.448 0.448 0.000 16 0 no 0.004 0 0
1 83 PRO QG 23 no 100.0 100.0 1.462 1.462 0.000 17 4 no 0.010 0 0
1 84 LYS QG 84 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 85 GLU QB 83 no 0.0 0.0 0.000 0.000 0.000 4 0 no 0.024 0 0
1 85 GLU QG 69 no 100.0 0.0 0.000 0.001 0.001 6 0 no 0.099 0 0
1 86 PRO QG 65 no 100.0 100.0 0.831 0.831 0.000 7 0 no 0.006 0 0
1 87 GLY QA 75 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.000 0 0
1 88 VAL QG 9 no 100.0 100.0 13.480 13.480 0.000 23 2 no 0.022 0 0
1 89 TYR QB 33 no 100.0 100.0 1.920 1.920 0.000 14 4 no 0.004 0 0
1 91 VAL QG 4 no 100.0 100.0 23.761 23.761 0.000 29 6 no 0.008 0 0
1 92 TRP QB 68 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 93 VAL QG 15 no 100.0 100.0 6.192 6.193 0.000 20 5 no 0.010 0 0
1 94 CYS QB 27 no 100.0 100.0 2.784 2.784 0.000 15 2 no 0.007 0 0
1 95 ILE QG 38 no 100.0 100.0 2.230 2.230 0.000 12 3 no 0.004 0 0
1 96 LYS QB 48 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.000 0 0
1 98 GLN QB 54 no 100.0 100.0 0.863 0.863 0.000 9 2 no 0.005 0 0
1 98 GLN QE 79 no 100.0 0.0 0.000 0.000 0.000 6 6 no 0.000 0 0
1 98 GLN QG 55 no 100.0 100.0 0.283 0.283 0.000 9 3 no 0.000 0 0
1 99 HIS QB 82 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 100 VAL QG 6 no 100.0 100.0 23.791 23.791 0.000 28 8 no 0.000 0 0
1 101 GLN QB 37 no 100.0 100.0 0.636 0.636 0.000 12 2 no 0.001 0 0
1 101 GLN QE 113 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 102 GLY QA 80 no 100.0 100.0 0.987 0.987 0.000 5 2 no 0.005 0 0
1 103 SER QB 39 no 100.0 0.0 0.000 0.000 0.000 12 4 no 0.000 0 0
1 104 PRO QG 102 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 105 PHE QB 81 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 107 VAL QG 3 no 100.0 100.0 8.831 8.831 0.000 30 4 no 0.011 0 0
1 109 VAL QG 2 no 100.0 100.0 21.760 21.760 0.000 32 10 no 0.016 0 0
1 110 ARG QB 67 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 110 ARG QG 58 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.015 0 0
1 111 ARG QG 66 no 100.0 0.0 0.000 0.004 0.004 6 0 no 0.182 0 0
1 112 LYS QB 57 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.001 0 0
1 113 HIS QB 101 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
stop_
save_
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