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 |
|
|
454180 |
2yu0   |
10275 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2yu0
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 109
_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 0.005
_Stereo_assign_list.Total_e_high_states 260.141
_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 ILE QG 89 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 9 VAL QG 107 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 10 LEU QB 77 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 10 LEU QD 64 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.011 0 0
1 11 LEU QB 106 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 11 LEU QD 43 no 100.0 0.0 0.000 0.000 0.000 12 2 no 0.002 0 0
1 12 ARG QG 105 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 13 GLY QA 109 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 14 LEU QB 36 no 100.0 100.0 1.992 1.992 0.000 15 3 no 0.001 0 0
1 14 LEU QD 7 no 100.0 100.0 17.966 17.966 0.000 35 11 no 0.003 0 0
1 15 GLU QG 57 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.009 0 0
1 17 ILE QG 40 no 100.0 100.0 1.643 1.643 0.000 14 5 no 0.000 0 0
1 19 LYS QB 88 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 19 LYS QG 87 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 20 HIS QB 104 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 21 TYR QB 9 no 100.0 100.0 1.632 1.632 0.000 26 7 no 0.000 0 0
1 22 PHE QB 39 no 100.0 100.0 0.667 0.667 0.000 14 3 no 0.001 0 0
1 23 SER QB 63 no 100.0 0.0 0.000 0.000 0.000 8 2 no 0.003 0 0
1 24 LEU QD 33 no 100.0 0.0 0.000 0.000 0.000 16 0 no 0.000 0 0
1 25 PHE QB 13 no 100.0 100.0 1.716 1.716 0.000 23 4 no 0.000 0 0
1 26 LYS QB 18 no 100.0 100.0 1.600 1.600 0.000 22 7 no 0.026 0 0
1 26 LYS QE 24 no 100.0 100.0 1.387 1.387 0.000 19 7 no 0.005 0 0
1 26 LYS QG 21 no 100.0 100.0 2.071 2.071 0.000 20 7 no 0.005 0 0
1 28 LEU QD 10 no 100.0 100.0 7.349 7.349 0.000 24 4 no 0.000 0 0
1 29 LEU QB 12 no 100.0 100.0 3.518 3.518 0.000 24 11 no 0.001 0 0
1 29 LEU QD 2 no 100.0 100.0 25.829 25.829 0.000 56 24 no 0.004 0 0
1 31 ARG QB 65 no 100.0 99.9 1.270 1.271 0.001 7 1 no 0.060 0 0
1 31 ARG QG 55 no 100.0 100.0 2.280 2.280 0.000 9 1 no 0.003 0 0
1 32 ASP QB 15 no 100.0 100.0 0.832 0.832 0.000 23 8 no 0.004 0 0
1 33 LEU QB 17 no 100.0 100.0 2.804 2.804 0.000 23 10 no 0.001 0 0
1 33 LEU QD 1 no 100.0 100.0 28.415 28.415 0.000 63 33 no 0.002 0 0
1 34 ASN QB 86 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.041 0 0
1 35 LEU QB 16 no 100.0 100.0 1.583 1.583 0.000 23 9 no 0.016 0 0
1 35 LEU QD 3 no 100.0 100.0 27.627 27.627 0.000 55 21 no 0.005 0 0
1 36 GLU QB 37 no 100.0 100.0 2.484 2.484 0.000 15 5 no 0.043 0 0
1 36 GLU QG 70 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.011 0 0
1 38 ASP QB 103 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 39 ASN QB 53 no 100.0 0.0 0.000 0.000 0.000 10 8 no 0.003 0 0
1 39 ASN QD 79 no 100.0 100.0 0.503 0.503 0.000 5 1 no 0.043 0 0
1 40 GLN QE 44 no 100.0 100.0 1.555 1.556 0.000 12 3 no 0.051 0 0
1 40 GLN QG 23 no 100.0 100.0 2.800 2.800 0.000 20 10 no 0.012 0 0
1 42 GLN QB 69 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 42 GLN QE 93 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.003 0 0
1 42 GLN QG 102 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 43 TYR QB 25 no 100.0 100.0 4.574 4.574 0.000 19 8 no 0.005 0 0
1 46 ILE QG 85 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.002 0 0
1 47 GLN QB 35 no 100.0 100.0 2.715 2.716 0.000 15 3 no 0.009 0 0
1 47 GLN QE 101 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 48 ILE QG 14 no 100.0 100.0 1.249 1.249 0.000 23 7 no 0.000 0 0
1 50 ASN QB 27 no 100.0 100.0 4.938 4.938 0.000 18 4 no 0.000 0 0
1 50 ASN QD 51 no 100.0 0.0 0.000 0.000 0.000 10 2 no 0.000 0 0
1 51 MET QB 45 no 100.0 0.0 0.000 0.000 0.000 12 4 no 0.000 0 0
1 51 MET QG 62 no 100.0 0.0 0.000 0.000 0.000 8 2 no 0.001 0 0
1 52 MET QB 26 no 100.0 100.0 1.716 1.716 0.000 18 3 no 0.008 0 0
1 52 MET QG 20 no 100.0 100.0 1.098 1.098 0.000 20 7 no 0.004 0 0
1 53 GLU QB 48 no 100.0 100.0 2.328 2.328 0.000 11 1 no 0.007 0 0
1 53 GLU QG 68 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.004 0 0
1 54 GLU QG 100 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.024 0 0
1 55 LYS QB 29 no 100.0 99.9 0.463 0.464 0.001 17 2 no 0.062 0 0
1 55 LYS QD 90 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.003 0 0
1 55 LYS QE 46 no 100.0 0.0 0.000 0.000 0.000 12 6 no 0.002 0 0
1 55 LYS QG 92 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 56 PHE QB 41 no 100.0 99.8 0.732 0.733 0.001 12 1 no 0.057 0 0
1 57 PRO QD 54 no 100.0 99.8 0.517 0.518 0.001 9 1 no 0.057 0 0
1 61 GLY QA 84 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.001 0 0
1 62 LEU QB 52 no 100.0 100.0 1.714 1.714 0.000 10 4 no 0.000 0 0
1 62 LEU QD 8 no 100.0 100.0 21.195 21.195 0.000 35 17 no 0.003 0 0
1 63 GLY QA 38 no 100.0 100.0 1.628 1.628 0.000 15 6 no 0.001 0 0
1 64 LYS QB 73 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.000 0 0
1 64 LYS QD 99 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 64 LYS QE 91 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 64 LYS QG 32 no 100.0 100.0 1.644 1.644 0.000 17 5 no 0.000 0 0
1 65 LEU QB 34 no 100.0 100.0 1.122 1.122 0.000 16 6 no 0.000 0 0
1 65 LEU QD 5 no 100.0 100.0 13.950 13.950 0.000 39 14 no 0.002 0 0
1 66 ILE QG 31 no 100.0 100.0 2.069 2.069 0.000 17 5 no 0.000 0 0
1 67 GLU QB 58 no 100.0 100.0 0.944 0.944 0.000 8 1 no 0.001 0 0
1 67 GLU QG 83 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 68 PHE QB 22 no 100.0 100.0 2.469 2.469 0.000 20 9 no 0.000 0 0
1 69 CYS QB 11 no 100.0 100.0 2.197 2.197 0.000 24 8 no 0.000 0 0
1 70 GLU QG 49 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.002 0 0
1 71 GLU QB 108 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 71 GLU QG 61 no 100.0 0.0 0.000 0.000 0.000 8 2 no 0.006 0 0
1 72 VAL QG 4 no 100.0 100.0 28.032 28.032 0.000 40 11 no 0.010 0 0
1 73 PRO QB 78 no 100.0 100.0 0.999 0.999 0.000 5 0 no 0.004 0 0
1 73 PRO QD 76 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.010 0 0
1 75 LEU QB 19 no 100.0 100.0 2.595 2.595 0.000 21 11 no 0.001 0 0
1 75 LEU QD 6 no 100.0 100.0 11.264 11.264 0.000 38 12 no 0.000 0 0
1 76 ARG QB 67 no 100.0 100.0 3.336 3.336 0.000 6 0 no 0.000 0 0
1 76 ARG QG 47 no 100.0 100.0 0.927 0.927 0.000 11 0 no 0.003 0 0
1 77 LYS QG 82 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.001 0 0
1 78 ARG QB 60 no 100.0 0.0 0.000 0.000 0.000 8 2 no 0.004 0 0
1 78 ARG QD 81 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 80 GLU QG 72 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.000 0 0
1 81 ILE QG 42 no 100.0 100.0 0.714 0.714 0.000 12 2 no 0.000 0 0
1 82 LEU QB 28 no 100.0 100.0 1.278 1.278 0.000 18 9 no 0.015 0 0
1 82 LEU QD 75 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 83 LYS QB 30 no 100.0 100.0 2.205 2.205 0.000 17 4 no 0.003 0 0
1 83 LYS QD 74 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.029 0 0
1 83 LYS QG 56 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.023 0 0
1 84 LYS QB 80 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.007 0 0
1 84 LYS QG 98 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 85 GLU QB 97 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 85 GLU QG 96 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.041 0 0
1 86 ARG QB 50 no 100.0 0.0 0.000 0.000 0.000 10 2 no 0.000 0 0
1 86 ARG QD 71 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.001 0 0
1 86 ARG QG 59 no 100.0 0.0 0.000 0.000 0.000 8 2 no 0.000 0 0
1 88 GLU QB 95 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 88 GLU QG 66 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 90 GLY QA 94 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
stop_
save_
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