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 |
|
|
402680 |
1wfq   |
10054 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_1wfq
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 106
_Stereo_assign_list.Swap_count 1
_Stereo_assign_list.Swap_percentage 0.9
_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 0.227
_Stereo_assign_list.Total_e_high_states 303.583
_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 105 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 9 TYR QB 104 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 14 SER QB 103 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 17 LEU QD 42 no 100.0 100.0 0.464 0.464 0.000 14 2 no 0.003 0 0
1 18 ARG QB 51 no 100.0 100.0 2.945 2.945 0.000 12 6 no 0.000 0 0
1 18 ARG QD 27 no 100.0 100.0 2.733 2.733 0.000 18 7 no 0.010 0 0
1 18 ARG QG 102 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 18 ARG QH1 106 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.007 0 0
1 18 ARG QH2 48 yes 100.0 100.0 1.159 1.159 0.000 13 10 no 0.000 0 0
1 19 GLU QB 53 no 100.0 100.0 0.760 0.760 0.000 10 1 no 0.005 0 0
1 19 GLU QG 49 no 100.0 100.0 1.908 1.908 0.000 12 1 no 0.010 0 0
1 21 GLY QA 32 no 100.0 100.0 1.567 1.567 0.000 17 5 no 0.002 0 0
1 22 VAL QG 8 no 100.0 100.0 26.157 26.158 0.000 31 14 no 0.019 0 0
1 23 ILE QG 16 no 100.0 100.0 4.494 4.495 0.000 22 7 no 0.074 0 0
1 24 GLU QB 75 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 24 GLU QG 74 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.020 0 0
1 25 LYS QB 14 no 100.0 100.0 1.979 1.980 0.000 23 8 no 0.054 0 0
1 25 LYS QD 41 no 100.0 100.0 0.973 0.973 0.000 14 2 no 0.019 0 0
1 25 LYS QE 77 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.026 0 0
1 25 LYS QG 73 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.007 0 0
1 26 LEU QB 66 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
1 26 LEU QD 6 no 100.0 0.0 0.000 0.000 0.000 32 14 no 0.040 0 0
1 27 LEU QB 37 no 100.0 100.0 2.872 2.872 0.000 15 0 no 0.009 0 0
1 27 LEU QD 89 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 29 SER QB 88 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.009 0 0
1 30 TYR QB 28 no 100.0 100.0 2.232 2.232 0.000 17 0 no 0.018 0 0
1 31 GLY QA 13 no 100.0 100.0 1.347 1.347 0.000 23 4 no 0.018 0 0
1 32 PHE QB 21 no 100.0 100.0 5.164 5.164 0.000 19 4 no 0.034 0 0
1 33 ILE QG 11 no 100.0 100.0 2.840 2.841 0.000 24 2 no 0.018 0 0
1 34 GLN QB 24 no 100.0 100.0 4.723 4.723 0.000 19 7 no 0.027 0 0
1 34 GLN QE 26 no 100.0 100.0 2.586 2.586 0.000 18 6 no 0.028 0 0
1 34 GLN QG 36 no 100.0 100.0 5.868 5.871 0.003 16 6 no 0.062 0 0
1 35 CYS QB 22 no 100.0 99.9 0.767 0.768 0.001 19 6 no 0.126 0 0
1 36 SER QB 70 no 0.0 0.0 0.000 0.002 0.002 8 6 no 0.095 0 0
1 37 GLU QB 64 no 100.0 100.0 1.553 1.553 0.000 8 2 no 0.010 0 0
1 37 GLU QG 52 no 100.0 99.6 1.037 1.041 0.004 11 2 no 0.140 0 0
1 38 ARG QB 47 no 100.0 99.8 1.273 1.277 0.003 13 4 no 0.128 0 0
1 38 ARG QD 58 no 100.0 0.0 0.000 0.000 0.000 10 8 no 0.022 0 0
1 38 ARG QG 39 no 100.0 100.0 0.646 0.646 0.000 15 4 no 0.000 0 0
1 39 GLN QG 87 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.059 0 0
1 41 ARG QB 101 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 41 ARG QD 91 no 0.0 0.0 0.000 0.000 0.000 4 2 no 0.028 0 0
1 41 ARG QG 86 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 42 LEU QB 35 no 100.0 100.0 3.739 3.739 0.000 16 3 no 0.000 0 0
1 42 LEU QD 5 no 100.0 100.0 20.975 20.975 0.000 39 14 no 0.022 0 0
1 43 PHE QB 45 no 100.0 100.0 4.293 4.293 0.000 13 0 no 0.004 0 0
1 44 PHE QB 59 no 100.0 100.0 1.672 1.672 0.001 9 2 no 0.044 0 0
1 45 HIS QB 30 no 100.0 99.8 0.336 0.336 0.001 17 3 no 0.044 0 0
1 46 CYS QB 57 no 0.0 0.0 0.000 0.000 0.000 10 4 no 0.002 0 0
1 47 SER QB 100 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 48 GLN QB 29 no 100.0 100.0 2.283 2.283 0.000 17 3 no 0.012 0 0
1 48 GLN QE 69 no 100.0 0.0 0.000 0.000 0.000 8 6 no 0.000 0 0
1 48 GLN QG 20 no 100.0 100.0 1.153 1.153 0.000 20 9 no 0.008 0 0
1 49 TYR QB 19 no 100.0 100.0 1.534 1.534 0.000 21 11 no 0.000 0 0
1 51 GLY QA 99 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.013 0 0
1 52 ASN QB 85 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 53 LEU QB 38 no 100.0 99.8 1.638 1.642 0.004 15 2 no 0.081 0 0
1 53 LEU QD 4 no 100.0 100.0 5.092 5.092 0.000 39 12 no 0.020 0 0
1 54 GLN QB 98 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 54 GLN QG 84 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.010 0 0
1 55 ASP QB 83 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 56 LEU QB 44 no 100.0 0.0 0.000 0.000 0.000 14 8 no 0.000 0 0
1 56 LEU QD 7 no 100.0 0.0 0.000 0.000 0.000 32 18 no 0.011 0 0
1 57 LYS QG 62 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.034 0 0
1 58 VAL QG 43 no 100.0 0.0 0.000 0.000 0.000 14 4 no 0.019 0 0
1 59 GLY QA 60 no 100.0 100.0 4.872 4.872 0.000 9 3 no 0.013 0 0
1 60 ASP QB 17 no 100.0 100.0 4.535 4.535 0.000 22 9 no 0.015 0 0
1 61 ASP QB 23 no 100.0 100.0 5.724 5.724 0.000 19 7 no 0.017 0 0
1 62 VAL QG 1 no 100.0 100.0 43.256 43.257 0.001 50 17 no 0.040 0 0
1 63 GLU QB 31 no 100.0 98.0 9.764 9.968 0.204 17 4 no 0.051 0 0
1 63 GLU QG 76 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.000 0 0
1 64 PHE QB 10 no 100.0 100.0 6.705 6.705 0.000 27 8 no 0.021 0 0
1 65 GLU QB 61 no 100.0 100.0 3.875 3.875 0.000 9 4 no 0.011 0 0
1 65 GLU QG 56 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.013 0 0
1 66 VAL QG 68 no 100.0 0.0 0.000 0.000 0.000 8 6 no 0.000 0 0
1 67 SER QB 67 no 100.0 0.0 0.000 0.000 0.000 8 6 no 0.011 0 0
1 68 SER QB 97 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 69 ASP QB 15 no 100.0 100.0 1.682 1.682 0.000 22 3 no 0.011 0 0
1 70 ARG QB 82 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.118 0 0
1 70 ARG QD 96 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.004 0 0
1 70 ARG QG 72 no 0.0 0.0 0.000 0.000 0.000 6 0 no 0.060 0 0
1 71 ARG QB 95 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 71 ARG QD 81 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 71 ARG QG 71 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.011 0 0
1 74 LYS QB 40 no 100.0 100.0 4.257 4.257 0.000 15 7 no 0.018 0 0
1 74 LYS QD 78 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.013 0 0
1 74 LYS QE 63 no 100.0 0.0 0.000 0.000 0.000 8 2 no 0.002 0 0
1 74 LYS QG 54 no 0.0 0.0 0.000 0.000 0.000 10 2 no 0.016 0 0
1 75 PRO QB 55 no 100.0 100.0 2.452 2.452 0.000 10 4 no 0.009 0 0
1 75 PRO QD 34 no 100.0 100.0 0.957 0.957 0.000 17 10 no 0.018 0 0
1 75 PRO QG 79 no 100.0 100.0 0.480 0.480 0.000 5 2 no 0.001 0 0
1 76 ILE QG 12 no 100.0 100.0 10.502 10.502 0.000 24 5 no 0.010 0 0
1 78 VAL QG 3 no 100.0 100.0 33.049 33.049 0.000 40 18 no 0.012 0 0
1 79 LYS QB 33 no 100.0 100.0 2.654 2.654 0.000 17 10 no 0.012 0 0
1 79 LYS QD 94 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 79 LYS QE 92 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.012 0 0
1 79 LYS QG 93 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.016 0 0
1 80 LEU QB 9 no 100.0 100.0 7.092 7.092 0.000 28 11 no 0.020 0 0
1 80 LEU QD 2 no 100.0 100.0 32.459 32.459 0.001 47 17 no 0.028 0 0
1 81 VAL QG 50 no 100.0 0.0 0.000 0.000 0.000 12 4 no 0.000 0 0
1 82 LYS QB 46 no 100.0 100.0 3.068 3.068 0.000 13 4 no 0.004 0 0
1 82 LYS QD 65 no 100.0 100.0 1.371 1.371 0.000 8 4 no 0.008 0 0
1 82 LYS QE 90 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.005 0 0
1 82 LYS QG 18 no 100.0 100.0 2.611 2.611 0.000 21 9 no 0.010 0 0
1 83 ILE QG 25 no 100.0 100.0 1.226 1.226 0.000 18 5 no 0.010 0 0
1 84 SER QB 80 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
stop_
save_
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