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 |
|
|
589904 |
2mql   |
25038 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2mql
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 89
_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 0.211
_Stereo_assign_list.Total_e_high_states 70.917
_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 2 GLU QG 87 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 3 ASN QB 89 no 0.0 0.0 0.000 0.003 0.003 2 2 no 0.162 0 0
1 4 TYR QB 57 no 100.0 99.0 0.716 0.724 0.007 8 0 no 0.153 0 0
1 6 ASP QB 86 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 7 PRO QB 82 no 100.0 99.4 1.413 1.421 0.009 3 1 no 0.138 0 0
1 7 PRO QG 53 no 100.0 99.9 4.886 4.890 0.004 10 4 no 0.162 0 0
1 8 HIS QB 65 no 100.0 99.8 0.132 0.133 0.000 8 4 no 0.051 0 0
1 9 LYS QB 68 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 9 LYS QG 66 no 100.0 100.0 0.506 0.506 0.000 7 1 no 0.051 0 0
1 11 PRO QD 44 no 100.0 100.0 0.362 0.362 0.000 12 2 no 0.000 0 0
1 11 PRO QG 51 no 100.0 99.8 0.587 0.588 0.001 10 2 no 0.052 0 0
1 15 VAL QG 11 no 15.0 96.2 0.008 0.008 0.000 24 5 no 0.060 0 0
1 16 VAL QG 40 no 40.0 100.0 0.003 0.003 0.000 13 0 no 0.000 0 0
1 17 HIS QB 78 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 19 ARG QB 18 no 100.0 100.0 0.527 0.527 0.000 23 9 no 0.009 0 0
1 19 ARG QG 37 no 100.0 99.9 5.315 5.322 0.007 14 3 no 0.131 0 0
1 20 GLY QA 26 no 100.0 100.0 2.387 2.387 0.000 20 4 no 0.036 0 0
1 21 LEU QB 17 no 100.0 100.0 1.313 1.313 0.000 23 8 no 0.000 0 0
1 21 LEU QD 19 no 100.0 0.0 0.000 0.005 0.005 22 8 no 0.174 0 0
1 22 ILE QG 7 no 100.0 96.3 0.215 0.224 0.008 26 6 no 0.113 0 0
1 23 ASP QB 52 no 100.0 86.9 0.079 0.091 0.012 10 4 no 0.197 0 0
1 24 GLY QA 47 no 100.0 87.2 0.044 0.050 0.006 11 0 no 0.101 0 0
1 25 VAL QG 49 no 5.0 24.4 0.000 0.001 0.001 10 1 no 0.050 0 0
1 26 VAL QG 81 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
1 27 GLU QB 34 no 100.0 96.7 0.080 0.083 0.003 15 1 no 0.175 0 0
1 27 GLU QG 10 no 100.0 99.7 0.515 0.516 0.001 24 4 no 0.063 0 0
1 29 ASP QB 6 no 100.0 99.8 6.703 6.714 0.011 27 3 no 0.166 0 0
1 30 LEU QB 21 no 100.0 100.0 3.398 3.398 0.000 21 0 no 0.026 0 0
1 31 VAL QG 67 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 32 GLU QB 28 no 100.0 100.0 3.813 3.814 0.002 19 4 no 0.074 0 0
1 32 GLU QG 30 no 100.0 98.4 0.171 0.174 0.003 17 4 no 0.069 0 0
1 34 LEU QB 4 no 100.0 100.0 2.570 2.570 0.000 28 6 no 0.000 0 0
1 34 LEU QD 36 no 25.0 83.1 0.002 0.002 0.000 15 4 no 0.072 0 0
1 35 GLN QB 33 no 100.0 100.0 2.021 2.021 0.000 15 0 no 0.000 0 0
1 35 GLN QG 55 no 100.0 100.0 0.000 0.000 0.000 9 1 no 0.001 0 0
1 36 GLU QB 58 no 25.0 97.5 0.126 0.129 0.003 8 1 no 0.185 0 0
1 37 PHE QB 12 no 100.0 100.0 0.219 0.219 0.000 23 2 no 0.020 0 0
1 38 GLY QA 39 no 100.0 100.0 0.214 0.214 0.000 14 9 no 0.000 0 0
1 39 PRO QB 79 no 100.0 100.0 0.009 0.009 0.000 4 1 no 0.000 0 0
1 39 PRO QD 71 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 39 PRO QG 83 no 100.0 100.0 0.004 0.004 0.000 3 2 no 0.083 0 0
1 41 SER QB 15 no 100.0 99.5 1.880 1.889 0.009 23 5 no 0.120 0 0
1 42 TYR QB 23 no 100.0 100.0 0.790 0.790 0.000 21 6 no 0.030 0 0
1 43 VAL QG 45 no 100.0 0.0 0.000 0.000 0.000 12 3 no 0.000 0 0
1 44 VAL QG 54 no 100.0 0.0 0.000 0.000 0.000 9 0 no 0.000 0 0
1 45 VAL QG 72 no 100.0 0.0 0.000 0.000 0.000 5 0 no 0.000 0 0
1 50 ARG QB 43 no 100.0 97.6 0.126 0.129 0.003 12 2 no 0.094 0 0
1 50 ARG QD 60 no 100.0 0.0 0.000 0.000 0.000 8 2 no 0.000 0 0
1 50 ARG QG 32 no 100.0 0.0 0.000 0.005 0.005 16 8 no 0.174 0 0
1 51 GLN QB 46 no 100.0 100.0 0.169 0.169 0.000 11 0 no 0.000 0 0
1 51 GLN QG 59 no 100.0 0.0 0.000 0.000 0.000 8 2 no 0.000 0 0
1 53 LEU QB 64 no 100.0 0.0 0.000 0.007 0.007 8 4 no 0.230 0 0
1 53 LEU QD 63 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
1 54 VAL QG 35 no 100.0 0.0 0.000 0.000 0.000 15 2 no 0.063 0 0
1 55 GLU QB 88 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 55 GLU QG 85 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 56 PHE QB 3 no 100.0 99.9 3.136 3.140 0.004 28 4 no 0.083 0 0
1 57 GLU QB 22 no 100.0 100.0 1.109 1.110 0.000 21 6 no 0.033 0 0
1 58 ASP QB 2 no 100.0 100.0 4.800 4.800 0.000 29 11 no 0.033 0 0
1 59 VAL QG 77 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 60 LEU QB 24 no 100.0 100.0 1.880 1.881 0.000 21 7 no 0.041 0 0
1 60 LEU QD 80 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
1 61 GLY QA 5 no 100.0 100.0 1.002 1.002 0.000 28 9 no 0.000 0 0
1 63 CYS QB 31 no 100.0 99.9 0.316 0.316 0.000 16 0 no 0.054 0 0
1 64 ASN QB 62 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.063 0 0
1 66 VAL QG 9 no 100.0 0.0 0.000 0.000 0.000 25 6 no 0.000 0 0
1 68 TYR QB 29 no 100.0 97.8 0.115 0.117 0.003 18 3 no 0.087 0 0
1 72 ASN QB 76 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 73 GLN QB 75 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 73 GLN QG 48 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.045 0 0
1 74 ILE QG 14 no 100.0 99.7 0.776 0.779 0.002 23 4 no 0.087 0 0
1 75 TYR QB 13 no 100.0 99.9 2.863 2.865 0.002 23 3 no 0.064 0 0
1 76 ILE QG 20 no 100.0 99.8 3.539 3.546 0.007 21 0 no 0.144 0 0
1 78 GLY QA 27 no 100.0 99.9 1.116 1.117 0.001 19 2 no 0.060 0 0
1 79 HIS QB 1 no 100.0 99.7 2.831 2.839 0.009 32 9 no 0.113 0 0
1 80 PRO QD 38 no 100.0 100.0 0.928 0.928 0.000 14 4 no 0.037 0 0
1 80 PRO QG 69 no 100.0 100.0 0.296 0.296 0.000 6 3 no 0.000 0 0
1 82 PHE QB 16 no 100.0 99.8 1.458 1.460 0.003 23 8 no 0.109 0 0
1 83 VAL QG 25 no 100.0 0.0 0.000 0.003 0.003 20 2 no 0.110 0 0
1 84 ASN QB 56 no 85.0 79.6 0.001 0.002 0.000 9 4 no 0.094 0 0
1 85 TYR QB 8 no 100.0 97.0 0.530 0.546 0.017 25 6 no 0.180 0 0
1 88 SER QB 73 no 15.0 96.0 0.007 0.008 0.000 5 3 no 0.060 0 0
1 89 GLN QG 42 no 95.0 86.3 0.086 0.100 0.014 12 2 no 0.303 0 0
1 90 LYS QB 74 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 90 LYS QG 41 no 100.0 89.2 0.116 0.130 0.014 13 2 no 0.303 0 0
1 94 PRO QB 50 no 100.0 99.5 2.493 2.505 0.012 10 2 no 0.190 0 0
1 101 ARG QB 70 no 100.0 0.0 0.000 0.003 0.003 6 4 no 0.126 0 0
1 103 VAL QG 61 no 100.0 0.0 0.000 0.003 0.003 8 4 no 0.126 0 0
1 104 ASN QB 84 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.105 0 0
stop_
save_
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