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 |
|
|
612476 |
5uj5   |
30231 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_5uj5
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 98
_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 0.062
_Stereo_assign_list.Total_e_high_states 172.348
_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 14 ILE QG 97 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 15 PRO QB 96 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 15 PRO QD 56 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 15 PRO QG 95 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 17 GLN QB 64 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 17 GLN QE 63 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 17 GLN QG 94 no 100.0 0.0 0.000 0.004 0.004 2 0 no 0.187 0 0
1 18 ILE QG 6 no 100.0 100.0 2.444 2.444 0.000 14 1 no 0.012 0 0
1 19 ARG QB 55 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 19 ARG QG 93 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 20 ILE QG 92 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 21 PHE QB 12 no 100.0 100.0 0.924 0.924 0.000 11 4 no 0.021 0 0
1 22 PHE QD 4 no 100.0 100.0 32.235 32.236 0.001 15 2 no 0.046 0 0
1 22 PHE QE 17 no 100.0 100.0 13.776 13.776 0.000 9 2 no 0.022 0 0
1 23 LYS QB 3 no 100.0 100.0 1.152 1.152 0.000 15 2 no 0.005 0 0
1 23 LYS QD 60 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.007 0 0
1 27 GLN QB 91 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 27 GLN QG 39 no 100.0 99.8 0.647 0.648 0.002 5 0 no 0.174 0 0
1 28 VAL QG 54 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.118 0 0
1 29 VAL QG 90 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.022 0 0
1 30 PRO QB 89 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 32 LYS QB 53 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 32 LYS QG 88 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.044 0 0
1 34 VAL QG 87 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 39 VAL QG 86 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 41 ASP QB 33 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 42 VAL QG 21 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.005 0 0
1 45 LYS QB 23 no 100.0 100.0 1.446 1.446 0.000 8 4 no 0.026 0 0
1 45 LYS QD 35 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.076 0 0
1 45 LYS QE 98 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 45 LYS QG 85 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 46 ASN QB 32 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.029 0 0
1 48 VAL QG 2 no 100.0 0.0 0.000 0.000 0.000 16 4 no 0.017 0 0
1 49 ASP QB 31 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 65 VAL QG 52 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 66 ILE QG 84 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 67 LEU QB 14 no 100.0 100.0 1.778 1.779 0.001 10 3 no 0.122 0 0
1 67 LEU QD 38 no 100.0 99.9 4.049 4.051 0.002 5 0 no 0.077 0 0
1 68 GLU QB 40 no 100.0 100.0 0.565 0.565 0.000 5 2 no 0.000 0 0
1 68 GLU QG 20 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 69 GLU QB 34 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.027 0 0
1 69 GLU QG 37 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.001 0 0
1 70 PRO QD 5 no 100.0 100.0 3.541 3.541 0.000 15 8 no 0.000 0 0
1 70 PRO QG 83 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 71 LEU QB 82 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 71 LEU QD 19 no 100.0 0.0 0.000 0.001 0.001 8 0 no 0.097 0 0
1 72 TYR QB 7 no 100.0 100.0 0.941 0.942 0.000 13 2 no 0.013 0 0
1 72 TYR QD 9 no 100.0 100.0 21.808 21.808 0.000 12 2 no 0.012 0 0
1 72 TYR QE 81 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 73 ARG QB 11 no 100.0 100.0 5.698 5.700 0.001 11 3 no 0.062 0 0
1 73 ARG QD 80 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 73 ARG QG 30 no 0.0 0.0 0.000 0.000 0.000 6 0 no 0.020 0 0
1 74 LYS QD 51 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.013 0 0
1 74 LYS QG 59 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.061 0 0
1 75 LEU QB 50 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 75 LEU QD 29 no 0.0 0.0 0.000 0.020 0.020 6 0 no 0.354 0 0
1 76 GLY QA 79 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.010 0 0
1 77 GLU QB 58 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
1 77 GLU QG 57 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.003 0 0
1 78 PRO QB 65 no 100.0 100.0 1.305 1.305 0.000 3 0 no 0.031 0 0
1 78 PRO QD 15 no 100.0 100.0 0.471 0.471 0.000 10 4 no 0.006 0 0
1 78 PRO QG 78 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 79 SER QB 77 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.008 0 0
1 80 ASP QB 49 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 81 LYS QB 76 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 81 LYS QD 75 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 83 TYR QB 28 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 83 TYR QD 24 no 100.0 98.6 1.756 1.781 0.025 7 0 no 0.199 0 0
1 84 ASP QB 27 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.024 0 0
1 87 ASP QB 48 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.036 0 0
1 88 GLN QB 47 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 88 GLN QG 26 no 100.0 0.0 0.000 0.002 0.002 6 0 no 0.216 0 0
1 90 PHE QB 46 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 91 GLY QA 74 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 96 SER QB 8 no 100.0 100.0 2.041 2.041 0.000 12 0 no 0.015 0 0
1 102 LEU QB 36 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 102 LEU QD 62 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 103 ARG QB 45 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 103 ARG QD 73 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 103 ARG QG 72 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 104 VAL QG 1 no 0.0 0.0 0.000 0.000 0.000 16 2 no 0.009 0 0
1 105 ASP QB 71 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 108 PHE QB 18 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 108 PHE QD 16 no 100.0 100.0 8.963 8.964 0.001 9 2 no 0.100 0 0
1 109 GLU QB 70 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 109 GLU QG 10 no 100.0 100.0 2.854 2.854 0.000 12 3 no 0.012 0 0
1 110 ASN QB 66 no 100.0 100.0 1.682 1.682 0.000 3 2 no 0.022 0 0
1 110 ASN QD 61 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.007 0 0
1 112 VAL QG 22 no 100.0 0.0 0.000 0.000 0.000 8 2 no 0.006 0 0
1 113 PHE QB 69 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 113 PHE QD 13 no 100.0 100.0 62.208 62.208 0.000 10 2 no 0.021 0 0
1 115 VAL QG 44 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 116 PRO QB 43 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.009 0 0
1 116 PRO QD 68 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 116 PRO QG 42 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.042 0 0
1 117 ARG QB 67 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 117 ARG QD 41 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 117 ARG QG 25 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
stop_
save_
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