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 |
|
|
403428 |
1wjq   |
10037 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_1wjq
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 97
_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 0.009
_Stereo_assign_list.Total_e_high_states 350.599
_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 8 VAL QG 61 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 9 LYS QB 82 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
1 10 PRO QD 47 no 100.0 100.0 0.820 0.820 0.000 10 2 no 0.083 0 0
1 11 PRO QB 84 no 100.0 100.0 1.027 1.027 0.000 3 0 no 0.026 0 0
1 11 PRO QD 71 no 100.0 100.0 0.297 0.297 0.000 5 0 no 0.010 0 0
1 14 PHE QB 21 no 100.0 100.0 0.818 0.818 0.000 18 9 no 0.033 0 0
1 15 GLN QB 46 no 100.0 100.0 3.702 3.702 0.000 10 2 no 0.016 0 0
1 16 LYS QB 41 no 100.0 100.0 2.223 2.223 0.000 11 3 no 0.015 0 0
1 16 LYS QD 96 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 16 LYS QG 17 no 100.0 100.0 2.661 2.662 0.000 18 3 no 0.061 0 0
1 17 LYS QB 40 no 100.0 100.0 0.500 0.500 0.000 11 2 no 0.008 0 0
1 17 LYS QD 81 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
1 17 LYS QG 39 no 100.0 100.0 0.807 0.807 0.000 11 2 no 0.033 0 0
1 18 MET QB 56 no 100.0 100.0 0.889 0.889 0.000 7 2 no 0.000 0 0
1 18 MET QG 26 no 100.0 99.8 1.027 1.028 0.002 15 5 no 0.186 0 0
1 19 LYS QB 28 no 100.0 100.0 4.313 4.313 0.000 14 5 no 0.048 0 0
1 19 LYS QD 36 no 100.0 100.0 0.637 0.637 0.000 12 3 no 0.000 0 0
1 19 LYS QE 80 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.053 0 0
1 20 LEU QB 42 no 100.0 100.0 2.073 2.073 0.000 11 4 no 0.038 0 0
1 20 LEU QD 8 no 100.0 100.0 18.416 18.416 0.000 28 8 no 0.016 0 0
1 21 GLU QB 24 no 100.0 100.0 1.192 1.192 0.000 16 8 no 0.000 0 0
1 21 GLU QG 63 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.000 0 0
1 22 VAL QG 4 no 100.0 100.0 25.747 25.747 0.000 35 7 no 0.019 0 0
1 23 VAL QG 6 no 100.0 100.0 45.874 45.874 0.000 32 9 no 0.013 0 0
1 24 ASP QB 15 no 100.0 100.0 5.293 5.293 0.000 23 7 no 0.018 0 0
1 25 LYS QB 70 no 100.0 100.0 0.779 0.779 0.000 5 0 no 0.004 0 0
1 25 LYS QE 95 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 27 ASN QB 37 no 100.0 0.0 0.000 0.000 0.000 12 4 no 0.034 0 0
1 28 PRO QB 85 no 100.0 100.0 2.110 2.110 0.000 3 1 no 0.033 0 0
1 28 PRO QD 35 no 100.0 100.0 2.290 2.290 0.000 12 3 no 0.005 0 0
1 28 PRO QG 62 no 100.0 99.8 0.433 0.434 0.001 6 1 no 0.035 0 0
1 29 MET QB 78 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.004 0 0
1 29 MET QG 77 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.061 0 0
1 30 PHE QB 30 no 100.0 100.0 7.058 7.058 0.000 14 7 no 0.018 0 0
1 31 ILE QG 31 no 100.0 100.0 0.720 0.720 0.000 13 1 no 0.000 0 0
1 32 ARG QB 43 no 100.0 100.0 1.411 1.411 0.000 10 1 no 0.000 0 0
1 32 ARG QG 66 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.003 0 0
1 33 VAL QG 7 no 100.0 100.0 31.453 31.453 0.000 32 12 no 0.053 0 0
1 36 VAL QG 1 no 100.0 100.0 58.258 58.258 0.000 51 15 no 0.010 0 0
1 38 ASP QB 25 no 100.0 100.0 0.332 0.332 0.000 15 4 no 0.007 0 0
1 40 ASP QB 69 no 100.0 100.0 0.687 0.687 0.000 5 0 no 0.000 0 0
1 42 HIS QB 55 no 100.0 100.0 1.129 1.129 0.000 8 4 no 0.040 0 0
1 43 ARG QB 11 no 100.0 100.0 2.850 2.850 0.000 25 5 no 0.009 0 0
1 43 ARG QD 79 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
1 43 ARG QG 18 no 100.0 100.0 3.195 3.195 0.000 18 5 no 0.006 0 0
1 44 VAL QG 2 no 100.0 100.0 28.236 28.236 0.000 46 9 no 0.008 0 0
1 45 LYS QB 9 no 100.0 100.0 3.398 3.398 0.000 27 6 no 0.007 0 0
1 45 LYS QE 68 no 100.0 0.0 0.000 0.000 0.000 6 6 no 0.001 0 0
1 45 LYS QG 14 no 100.0 100.0 3.016 3.016 0.000 24 8 no 0.006 0 0
1 46 VAL QG 3 no 100.0 100.0 23.817 23.817 0.000 41 8 no 0.006 0 0
1 47 HIS QB 27 no 100.0 100.0 1.594 1.594 0.000 14 0 no 0.005 0 0
1 48 PHE QB 50 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.000 0 0
1 49 ASP QB 54 no 100.0 0.0 0.000 0.000 0.000 8 2 no 0.012 0 0
1 51 TRP QB 65 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.016 0 0
1 52 ASN QB 60 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.050 0 0
1 53 ASN QD 94 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 54 CYS QB 93 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.075 0 0
1 55 TYR QB 76 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.060 0 0
1 56 ASP QB 49 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.009 0 0
1 58 TRP QB 34 no 100.0 100.0 5.415 5.415 0.000 12 2 no 0.009 0 0
1 59 ILE QG 12 no 100.0 100.0 2.663 2.663 0.000 25 10 no 0.006 0 0
1 60 ASP QB 22 no 100.0 100.0 2.000 2.000 0.000 17 6 no 0.018 0 0
1 62 ASP QB 92 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 63 SER QB 10 no 100.0 100.0 0.877 0.877 0.000 27 11 no 0.010 0 0
1 64 PRO QG 91 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 65 ASP QB 29 no 0.0 0.0 0.000 0.000 0.000 14 6 no 0.010 0 0
1 66 ILE QG 19 no 100.0 100.0 2.104 2.104 0.000 18 7 no 0.008 0 0
1 67 HIS QB 16 no 100.0 100.0 2.231 2.231 0.000 23 12 no 0.005 0 0
1 68 PRO QB 73 no 100.0 100.0 1.134 1.134 0.000 5 3 no 0.004 0 0
1 68 PRO QD 33 no 100.0 100.0 3.305 3.305 0.000 13 7 no 0.005 0 0
1 69 VAL QG 13 no 100.0 100.0 12.787 12.787 0.000 24 7 no 0.005 0 0
1 70 GLY QA 97 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 71 TRP QB 23 no 100.0 100.0 1.765 1.765 0.000 17 9 no 0.000 0 0
1 72 CYS QB 32 no 100.0 100.0 1.948 1.948 0.000 13 7 no 0.003 0 0
1 74 LYS QG 59 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 77 HIS QB 48 no 100.0 100.0 0.890 0.890 0.000 10 4 no 0.003 0 0
1 78 PRO QB 90 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 78 PRO QD 64 no 100.0 100.0 1.241 1.241 0.000 6 3 no 0.000 0 0
1 79 LEU QB 38 no 100.0 0.0 0.000 0.000 0.000 12 6 no 0.000 0 0
1 79 LEU QD 5 no 100.0 100.0 14.745 14.746 0.000 34 15 no 0.014 0 0
1 80 GLN QB 20 no 100.0 100.0 3.474 3.474 0.000 18 9 no 0.007 0 0
1 80 GLN QE 89 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 80 GLN QG 53 no 100.0 0.0 0.000 0.000 0.000 8 2 no 0.008 0 0
1 81 PRO QB 83 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.001 0 0
1 81 PRO QD 72 no 100.0 100.0 0.350 0.350 0.000 5 3 no 0.000 0 0
1 82 PRO QB 88 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 82 PRO QD 67 no 100.0 0.0 0.000 0.000 0.000 6 6 no 0.004 0 0
1 83 LEU QB 58 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 83 LEU QD 52 no 100.0 0.0 0.000 0.002 0.002 8 0 no 0.159 0 0
1 84 SER QB 45 no 100.0 100.0 1.091 1.091 0.000 10 2 no 0.000 0 0
1 85 PRO QD 44 no 100.0 100.0 1.485 1.485 0.000 10 2 no 0.000 0 0
1 86 LEU QD 57 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 88 LEU QD 51 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 89 MET QB 75 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.002 0 0
1 89 MET QG 87 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 90 GLU QB 86 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 90 GLU QG 74 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
stop_
save_
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