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 |
|
|
431846 |
2jr2   |
15317 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2jr2
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 80
_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 0.000
_Stereo_assign_list.Total_e_high_states 78.377
_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 7 TYR QB 76 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 12 VAL QG 12 no 100.0 100.0 5.904 5.904 0.000 14 4 no 0.011 0 0
1 14 LYS QB 72 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 16 ILE QG 50 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 17 GLN QE 75 no 25.0 100.0 0.080 0.080 0.000 2 2 no 0.005 0 0
1 19 LEU QD 8 no 100.0 100.0 3.558 3.558 0.000 15 4 no 0.005 0 0
1 20 LEU QB 52 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.005 0 0
1 20 LEU QD 14 no 65.0 100.0 0.539 0.539 0.000 13 0 no 0.001 0 0
1 21 ASP QB 71 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 22 VAL QG 10 no 100.0 100.0 2.157 2.157 0.000 14 2 no 0.011 0 0
1 23 LEU QD 22 no 100.0 100.0 0.665 0.665 0.000 12 2 no 0.006 0 0
1 24 VAL QG 44 no 100.0 100.0 0.158 0.158 0.000 5 0 no 0.010 0 0
1 26 GLU QG 56 no 100.0 0.0 0.000 0.000 0.000 3 1 no 0.000 0 0
1 28 VAL QG 26 no 100.0 100.0 4.815 4.815 0.000 10 2 no 0.010 0 0
1 30 PRO QD 38 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.007 0 0
1 32 LEU QD 6 no 100.0 100.0 4.992 4.992 0.000 22 3 no 0.004 0 0
1 34 LEU QD 20 no 95.0 100.0 1.308 1.308 0.000 13 4 no 0.003 0 0
1 35 MET QG 70 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 36 CYS QB 69 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 37 LEU QD 32 no 100.0 100.0 0.623 0.623 0.000 7 1 no 0.006 0 0
1 38 GLY QA 40 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.000 0 0
1 39 ASN QB 37 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.001 0 0
1 41 VAL QG 2 no 100.0 100.0 3.891 3.891 0.000 26 10 no 0.007 0 0
1 45 ILE QG 54 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 47 GLN QE 36 no 100.0 100.0 0.816 0.816 0.000 6 0 no 0.000 0 0
1 48 VAL QG 18 no 100.0 100.0 1.467 1.467 0.000 13 3 no 0.008 0 0
1 49 PRO QB 68 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 49 PRO QD 30 no 0.0 0.0 0.000 0.000 0.000 8 2 no 0.010 0 0
1 53 ARG QB 49 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.008 0 0
1 53 ARG QD 48 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.007 0 0
1 53 ARG QG 67 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.007 0 0
1 54 VAL QG 43 no 100.0 100.0 1.666 1.666 0.000 5 0 no 0.006 0 0
1 56 VAL QG 28 no 85.0 100.0 0.255 0.255 0.000 8 1 no 0.009 0 0
1 57 VAL QG 24 no 80.0 100.0 0.146 0.146 0.000 11 1 no 0.000 0 0
1 58 ASP QB 66 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 59 ASN QB 65 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 59 ASN QD 80 no 100.0 100.0 0.000 0.000 0.000 1 0 no 0.005 0 0
1 64 LEU QD 4 no 100.0 100.0 5.710 5.710 0.000 25 3 no 0.011 0 0
1 68 VAL QG 16 no 100.0 100.0 1.204 1.204 0.000 13 1 no 0.000 0 0
1 69 LEU QD 79 no 45.0 100.0 0.136 0.136 0.000 1 0 no 0.000 0 0
2 7 TYR QB 74 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
2 12 VAL QG 11 no 100.0 100.0 4.199 4.199 0.000 14 4 no 0.013 0 0
2 14 LYS QB 64 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 16 ILE QG 47 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.006 0 0
2 17 GLN QE 73 no 20.0 100.0 0.058 0.058 0.000 2 2 no 0.006 0 0
2 19 LEU QD 7 no 100.0 100.0 3.454 3.454 0.000 15 4 no 0.003 0 0
2 20 LEU QB 51 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.006 0 0
2 20 LEU QD 13 no 55.0 100.0 0.685 0.685 0.000 13 0 no 0.000 0 0
2 21 ASP QB 63 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 22 VAL QG 9 no 100.0 100.0 2.480 2.480 0.000 14 2 no 0.007 0 0
2 23 LEU QD 21 no 100.0 100.0 0.594 0.594 0.000 12 2 no 0.017 0 0
2 24 VAL QG 42 no 95.0 100.0 0.140 0.140 0.000 5 0 no 0.008 0 0
2 26 GLU QG 55 no 100.0 0.0 0.000 0.000 0.000 3 1 no 0.002 0 0
2 28 VAL QG 25 no 100.0 100.0 4.743 4.743 0.000 10 2 no 0.006 0 0
2 30 PRO QD 35 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.010 0 0
2 32 LEU QD 5 no 100.0 100.0 5.044 5.044 0.000 22 3 no 0.006 0 0
2 34 LEU QD 19 no 100.0 100.0 1.311 1.311 0.000 13 4 no 0.001 0 0
2 35 MET QG 62 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 36 CYS QB 61 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 37 LEU QD 31 no 100.0 100.0 0.665 0.665 0.000 7 1 no 0.004 0 0
2 38 GLY QA 39 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.000 0 0
2 39 ASN QB 34 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
2 41 VAL QG 1 no 100.0 100.0 4.013 4.013 0.000 26 10 no 0.009 0 0
2 45 ILE QG 53 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
2 47 GLN QE 33 no 100.0 100.0 0.837 0.837 0.000 6 0 no 0.007 0 0
2 48 VAL QG 17 no 100.0 100.0 1.541 1.541 0.000 13 3 no 0.004 0 0
2 49 PRO QB 60 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 49 PRO QD 29 no 100.0 0.0 0.000 0.000 0.000 8 2 no 0.011 0 0
2 53 ARG QB 46 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.007 0 0
2 53 ARG QD 45 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.015 0 0
2 53 ARG QG 59 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.004 0 0
2 54 VAL QG 41 no 100.0 100.0 1.475 1.475 0.000 5 0 no 0.007 0 0
2 56 VAL QG 27 no 90.0 100.0 0.267 0.267 0.000 8 1 no 0.000 0 0
2 57 VAL QG 23 no 55.0 100.0 0.060 0.060 0.000 11 1 no 0.000 0 0
2 58 ASP QB 58 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 59 ASN QB 57 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 59 ASN QD 78 no 100.0 100.0 0.000 0.000 0.000 1 0 no 0.013 0 0
2 64 LEU QD 3 no 100.0 100.0 5.046 5.046 0.000 25 3 no 0.010 0 0
2 68 VAL QG 15 no 100.0 100.0 1.557 1.557 0.000 13 1 no 0.000 0 0
2 69 LEU QD 77 no 55.0 100.0 0.115 0.115 0.000 1 0 no 0.000 0 0
stop_
save_
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