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 |
|
|
598612 |
2n2y   |
25627 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2n2y
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 106
_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 0.003
_Stereo_assign_list.Total_e_high_states 129.229
_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 MET QB 104 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 8 SER QB 103 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 9 ASP QB 102 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 10 VAL QG 63 no 100.0 100.0 1.060 1.060 0.000 4 0 no 0.001 0 0
1 11 LYS QB 67 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.019 0 0
1 12 PRO QB 7 no 100.0 100.0 0.826 0.826 0.000 16 2 no 0.013 0 0
1 12 PRO QD 74 no 100.0 100.0 0.836 0.836 0.000 3 2 no 0.019 0 0
1 12 PRO QG 72 no 100.0 100.0 1.038 1.038 0.000 3 0 no 0.013 0 0
1 13 LYS QB 62 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 13 LYS QG 61 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 14 SER QB 101 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 15 ILE QG 60 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 17 ARG QB 48 no 100.0 100.0 0.836 0.836 0.000 5 0 no 0.009 0 0
1 19 LYS QG 59 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.003 0 0
1 20 LYS QB 100 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 20 LYS QG 58 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.064 0 0
1 23 GLU QG 57 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 24 GLU QB 42 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 24 GLU QG 99 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 25 ILE QG 41 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 26 GLU QG 40 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.020 0 0
1 27 ASN QB 21 no 100.0 100.0 3.640 3.640 0.000 10 2 no 0.019 0 0
1 27 ASN QD 22 no 100.0 100.0 1.773 1.773 0.000 10 3 no 0.019 0 0
1 28 LEU QB 6 no 100.0 100.0 4.640 4.640 0.000 17 10 no 0.004 0 0
1 28 LEU QD 14 no 100.0 0.0 0.000 0.000 0.000 14 6 no 0.000 0 0
1 29 TYR QB 35 no 100.0 100.0 0.567 0.567 0.000 8 4 no 0.000 0 0
1 30 ARG QB 10 no 100.0 100.0 3.238 3.238 0.000 15 5 no 0.002 0 0
1 30 ARG QD 11 no 100.0 100.0 0.549 0.549 0.000 15 6 no 0.003 0 0
1 30 ARG QG 39 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 31 PHE QB 25 no 100.0 100.0 3.010 3.010 0.000 10 5 no 0.012 0 0
1 32 GLN QB 64 no 100.0 100.0 1.702 1.702 0.000 4 1 no 0.006 0 0
1 32 GLN QE 27 no 100.0 100.0 2.386 2.386 0.000 10 7 no 0.005 0 0
1 32 GLN QG 20 no 100.0 100.0 0.304 0.304 0.000 11 4 no 0.005 0 0
1 33 GLN QE 71 no 100.0 100.0 1.077 1.077 0.000 3 0 no 0.000 0 0
1 33 GLN QG 38 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 36 TYR QB 17 no 100.0 100.0 3.649 3.649 0.000 12 4 no 0.023 0 0
1 37 ARG QB 98 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 37 ARG QG 56 no 100.0 100.0 0.980 0.980 0.000 4 0 no 0.004 0 0
1 38 ASP QB 97 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.003 0 0
1 39 GLU QB 66 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
1 39 GLU QG 96 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 40 ILE QG 55 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 41 GLU QB 19 no 100.0 100.0 3.932 3.932 0.000 11 2 no 0.023 0 0
1 42 TYR QB 43 no 100.0 100.0 1.862 1.862 0.000 6 1 no 0.007 0 0
1 43 LYS QB 95 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 43 LYS QD 94 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 43 LYS QG 34 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
1 44 GLN QE 106 no 100.0 100.0 0.844 0.844 0.000 1 0 no 0.001 0 0
1 45 VAL QG 16 no 100.0 100.0 8.692 8.692 0.000 13 0 no 0.006 0 0
1 46 LYS QB 45 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.000 0 0
1 46 LYS QD 93 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.005 0 0
1 46 LYS QG 92 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 47 GLN QG 91 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 48 VAL QG 9 no 100.0 100.0 5.513 5.513 0.000 15 4 no 0.005 0 0
1 50 MET QB 90 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 51 VAL QG 4 no 100.0 100.0 11.590 11.590 0.000 20 6 no 0.018 0 0
1 53 ARG QB 33 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
1 53 ARG QD 89 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 53 ARG QG 30 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.002 0 0
1 54 TRP QB 13 no 100.0 100.0 1.141 1.141 0.000 14 6 no 0.013 0 0
1 55 PRO QD 65 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
1 55 PRO QG 73 no 100.0 100.0 0.994 0.994 0.000 3 2 no 0.013 0 0
1 58 GLY QA 68 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 59 TYR QB 31 no 100.0 100.0 1.201 1.201 0.000 8 1 no 0.017 0 0
1 60 VAL QG 1 no 100.0 100.0 14.531 14.531 0.000 29 9 no 0.012 0 0
1 61 LYS QB 70 no 100.0 100.0 0.593 0.593 0.000 3 0 no 0.000 0 0
1 61 LYS QG 88 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 62 LYS QB 29 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 62 LYS QD 54 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.004 0 0
1 63 LEU QB 47 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.008 0 0
1 63 LEU QD 24 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.006 0 0
1 64 GLN QE 32 no 100.0 100.0 1.730 1.730 0.000 8 3 no 0.004 0 0
1 64 GLN QG 5 no 100.0 100.0 2.914 2.914 0.000 18 3 no 0.012 0 0
1 65 ARG QD 53 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 65 ARG QG 15 no 100.0 100.0 0.415 0.415 0.000 13 0 no 0.012 0 0
1 66 ARG QD 87 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.018 0 0
1 67 ASP QB 86 no 100.0 100.0 1.513 1.513 0.000 2 0 no 0.013 0 0
1 68 ASN QB 26 no 100.0 100.0 0.921 0.921 0.000 10 7 no 0.008 0 0
1 68 ASN QD 75 no 100.0 100.0 1.989 1.989 0.000 3 3 no 0.008 0 0
1 71 PHE QB 52 no 0.0 0.0 0.000 0.000 0.000 4 0 no 0.020 0 0
1 72 TYR QB 85 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 73 TYR QB 37 no 100.0 100.0 1.225 1.225 0.000 6 0 no 0.001 0 0
1 74 ASN QB 84 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 75 LYS QB 23 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.007 0 0
1 75 LYS QD 46 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 75 LYS QE 83 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.013 0 0
1 75 LYS QG 18 no 100.0 100.0 5.147 5.147 0.000 11 2 no 0.021 0 0
1 76 GLU QB 51 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.008 0 0
1 77 ARG QB 28 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.020 0 0
1 77 ARG QD 44 no 0.0 0.0 0.000 0.000 0.000 6 2 no 0.041 0 0
1 77 ARG QG 82 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.011 0 0
1 78 GLU QG 81 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.004 0 0
1 79 CYS QB 12 no 95.0 100.0 0.441 0.441 0.000 14 2 no 0.017 0 0
1 80 GLU QB 69 no 100.0 100.0 1.488 1.488 0.000 3 0 no 0.004 0 0
1 83 GLU QB 80 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.002 0 0
1 84 VAL QG 2 no 100.0 100.0 9.919 9.919 0.000 28 0 no 0.008 0 0
1 85 HIS QB 79 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 86 LYS QB 78 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 86 LYS QG 77 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.011 0 0
1 87 VAL QG 3 no 100.0 100.0 14.601 14.601 0.000 26 7 no 0.006 0 0
1 88 LYS QB 36 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 88 LYS QG 50 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.004 0 0
1 89 VAL QG 8 no 100.0 100.0 3.920 3.920 0.000 16 3 no 0.022 0 0
1 90 TYR QB 105 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.013 0 0
1 91 VAL QG 49 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 92 TYR QB 76 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
stop_
save_
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