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 |
|
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382735 |
1jnt   |
5225 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_1jnt
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 109
_Stereo_assign_list.Swap_count 21
_Stereo_assign_list.Swap_percentage 19.3
_Stereo_assign_list.Deassign_count 0
_Stereo_assign_list.Deassign_percentage 0.0
_Stereo_assign_list.Model_count 1
_Stereo_assign_list.Total_e_low_states 1.688
_Stereo_assign_list.Total_e_high_states 104.440
_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 2 LYS QG 108 no 100.0 100.0 0.027 0.027 0.000 1 0 no 0.000 0 0
1 7 LEU QB 29 yes 100.0 100.0 2.613 2.614 0.001 8 2 no 0.028 0 0
1 7 LEU QD 58 no 100.0 100.0 2.644 2.644 0.000 5 2 no 0.000 0 0
1 8 HIS QB 33 yes 100.0 98.9 2.668 2.696 0.029 7 1 no 0.114 0 0
1 9 ILE QG 18 yes 100.0 99.9 0.288 0.288 0.000 9 0 no 0.019 0 0
1 10 LEU QB 50 no 100.0 0.0 0.000 0.000 0.000 5 0 no 0.000 0 0
1 10 LEU QD 5 no 100.0 100.0 6.667 6.667 0.000 12 4 no 0.017 0 0
1 11 VAL QG 1 yes 100.0 100.0 9.397 9.398 0.001 16 2 no 0.017 0 0
1 13 GLU QB 49 yes 100.0 100.0 0.806 0.806 0.000 5 0 no 0.000 0 0
1 13 GLU QG 82 yes 100.0 100.0 0.876 0.876 0.000 3 0 no 0.000 0 0
1 14 GLU QB 56 no 100.0 0.0 0.000 0.000 0.000 5 1 no 0.000 0 0
1 14 GLU QG 69 no 100.0 100.0 0.003 0.003 0.000 4 1 no 0.052 0 0
1 15 LYS QB 81 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 15 LYS QG 107 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 16 LEU QB 48 no 100.0 0.0 0.000 0.000 0.000 5 0 no 0.000 0 0
1 16 LEU QD 94 no 100.0 100.0 4.209 4.209 0.000 2 0 no 0.000 0 0
1 18 LEU QB 17 no 100.0 100.0 0.091 0.091 0.000 9 0 no 0.000 0 0
1 18 LEU QD 80 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 19 ASP QB 27 no 100.0 100.0 1.934 1.934 0.000 8 1 no 0.000 0 0
1 20 LEU QB 21 yes 100.0 100.0 0.908 0.908 0.000 9 3 no 0.000 0 0
1 20 LEU QD 13 no 100.0 100.0 0.925 0.925 0.000 10 4 no 0.000 0 0
1 21 LEU QB 65 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 21 LEU QD 68 no 100.0 99.7 4.893 4.909 0.016 4 1 no 0.092 0 0
1 23 GLN QB 79 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 23 GLN QG 93 yes 100.0 100.0 0.795 0.795 0.000 2 0 no 0.000 0 0
1 24 ILE QG 64 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 25 LYS QB 92 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 25 LYS QG 106 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 26 ASN QB 10 no 100.0 86.4 0.003 0.003 0.000 11 5 no 0.021 0 0
1 26 ASN QD 72 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 27 GLY QA 55 no 100.0 0.0 0.000 0.000 0.000 5 1 no 0.000 0 0
1 29 ASP QB 67 no 100.0 99.7 2.352 2.360 0.008 4 1 no 0.088 0 0
1 30 PHE QB 9 yes 100.0 47.0 1.302 2.768 1.466 11 2 no 0.000 0 0
1 32 LYS QB 98 no 100.0 0.0 0.000 0.000 0.000 2 1 no 0.000 0 0
1 33 LEU QB 36 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 33 LEU QD 78 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 36 LYS QB 23 no 100.0 0.0 0.000 0.000 0.000 9 4 no 0.000 0 0
1 36 LYS QG 40 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 37 HIS QB 47 no 100.0 100.0 0.023 0.023 0.000 5 0 no 0.153 0 0
1 38 SER QB 32 yes 100.0 100.0 2.787 2.787 0.000 7 1 no 0.016 0 0
1 40 CYS QB 46 yes 100.0 100.0 2.562 2.563 0.001 5 0 no 0.026 0 0
1 41 PRO QB 105 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 41 PRO QD 63 yes 100.0 100.0 0.135 0.135 0.000 4 0 no 0.000 0 0
1 42 SER QB 70 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
1 43 GLY QA 6 no 100.0 44.9 0.000 0.001 0.000 11 1 no 0.019 0 0
1 44 LYS QB 77 no 100.0 100.0 0.549 0.549 0.000 3 0 no 0.000 0 0
1 45 ARG QB 19 no 100.0 99.0 0.278 0.281 0.003 9 2 no 0.054 0 0
1 45 ARG QD 83 no 100.0 0.0 0.000 0.000 0.000 3 1 no 0.000 0 0
1 45 ARG QG 57 no 100.0 100.0 2.993 2.994 0.001 5 2 no 0.031 0 0
1 46 GLY QA 54 no 100.0 0.0 0.000 0.000 0.000 5 1 no 0.000 0 0
1 47 GLY QA 25 no 100.0 96.9 0.531 0.548 0.017 8 0 no 0.101 0 0
1 48 ASP QB 53 no 100.0 100.0 0.243 0.243 0.000 5 1 no 0.000 0 0
1 49 LEU QB 22 no 100.0 99.5 0.025 0.025 0.000 9 4 no 0.158 0 0
1 49 LEU QD 2 no 100.0 100.0 4.534 4.534 0.000 15 6 no 0.015 0 0
1 50 GLY QA 76 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 51 GLU QG 30 no 100.0 99.8 0.724 0.725 0.001 7 0 no 0.034 0 0
1 52 PHE QB 104 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 53 ARG QB 62 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 54 GLN QG 61 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 55 GLY QA 75 no 100.0 100.0 0.003 0.003 0.000 3 0 no 0.059 0 0
1 56 GLN QB 26 no 100.0 96.5 0.767 0.795 0.028 8 1 no 0.167 0 0
1 56 GLN QE 37 no 100.0 99.9 2.342 2.345 0.003 6 1 no 0.037 0 0
1 56 GLN QG 45 yes 100.0 99.7 1.767 1.772 0.005 5 0 no 0.070 0 0
1 57 MET QB 28 no 100.0 99.9 0.224 0.224 0.000 8 2 no 0.014 0 0
1 57 MET QG 97 no 100.0 0.0 0.000 0.000 0.000 2 1 no 0.000 0 0
1 58 VAL QG 3 yes 100.0 99.2 3.734 3.763 0.029 14 4 no 0.144 0 0
1 59 PRO QB 52 no 100.0 100.0 0.064 0.064 0.000 5 1 no 0.000 0 0
1 59 PRO QD 51 no 100.0 99.5 1.227 1.234 0.007 5 1 no 0.082 0 0
1 59 PRO QG 103 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 61 PHE QB 31 no 100.0 98.5 0.123 0.124 0.002 7 1 no 0.043 0 0
1 62 ASP QB 16 no 100.0 100.0 0.002 0.002 0.000 9 0 no 0.045 0 0
1 63 LYS QB 102 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 64 VAL QG 44 yes 100.0 99.9 3.375 3.380 0.005 5 0 no 0.071 0 0
1 65 VAL QG 15 yes 100.0 99.9 2.519 2.521 0.003 9 0 no 0.046 0 0
1 66 PHE QB 43 yes 100.0 99.9 2.805 2.809 0.004 5 0 no 0.063 0 0
1 67 SER QB 42 yes 100.0 100.0 0.446 0.446 0.000 5 0 no 0.000 0 0
1 68 CYS QB 38 no 100.0 100.0 1.053 1.053 0.000 6 2 no 0.013 0 0
1 69 PRO QB 91 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 69 PRO QD 96 no 100.0 0.0 0.000 0.000 0.000 2 1 no 0.000 0 0
1 70 VAL QG 41 no 100.0 100.0 2.585 2.586 0.000 5 0 no 0.022 0 0
1 71 LEU QB 71 no 100.0 100.0 0.021 0.021 0.000 4 3 no 0.000 0 0
1 71 LEU QD 20 yes 100.0 100.0 6.738 6.738 0.000 9 3 no 0.000 0 0
1 72 GLU QB 90 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 73 PRO QB 101 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 73 PRO QD 66 no 100.0 0.0 0.000 0.000 0.000 4 1 no 0.000 0 0
1 73 PRO QG 95 no 100.0 0.0 0.000 0.000 0.000 2 1 no 0.000 0 0
1 75 GLY QA 24 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 76 PRO QB 12 yes 100.0 100.0 0.133 0.133 0.000 10 2 no 0.000 0 0
1 76 PRO QD 59 no 100.0 0.0 0.000 0.000 0.000 5 3 no 0.000 0 0
1 76 PRO QG 39 no 100.0 100.0 2.652 2.653 0.001 6 4 no 0.034 0 0
1 77 LEU QB 35 no 100.0 100.0 1.661 1.661 0.000 7 2 no 0.000 0 0
1 77 LEU QD 89 no 100.0 100.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 78 HIS QB 88 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 80 GLN QB 87 no 100.0 100.0 0.001 0.001 0.000 2 0 no 0.000 0 0
1 81 PHE QB 8 no 100.0 98.2 0.019 0.019 0.000 11 2 no 0.018 0 0
1 82 GLY QA 34 no 100.0 96.4 0.020 0.020 0.001 7 2 no 0.026 0 0
1 83 TYR QB 7 no 100.0 0.0 0.000 0.000 0.000 11 2 no 0.000 0 0
1 84 HIS QB 11 no 100.0 93.5 0.250 0.267 0.017 10 2 no 0.098 0 0
1 86 ILE QG 109 no 100.0 100.0 0.013 0.013 0.000 1 1 no 0.114 0 0
1 87 LYS QD 99 no 100.0 100.0 1.625 1.625 0.000 2 2 no 0.000 0 0
1 87 LYS QE 85 yes 100.0 100.0 1.491 1.491 0.000 3 3 no 0.000 0 0
1 87 LYS QG 84 no 100.0 95.0 0.498 0.524 0.026 3 2 no 0.028 0 0
1 88 VAL QG 4 no 100.0 100.0 4.707 4.707 0.000 12 1 no 0.013 0 0
1 89 LEU QB 14 no 100.0 100.0 0.077 0.077 0.000 9 0 no 0.000 0 0
1 89 LEU QD 74 no 100.0 100.0 0.138 0.138 0.000 3 0 no 0.000 0 0
1 90 TYR QB 60 no 100.0 97.6 0.137 0.140 0.003 4 0 no 0.058 0 0
1 91 ARG QB 73 no 100.0 0.0 0.000 0.008 0.008 3 0 no 0.090 0 0
1 91 ARG QD 100 no 100.0 100.0 0.001 0.001 0.000 1 0 no 0.000 0 0
1 92 ASN QD 86 no 100.0 100.0 0.749 0.749 0.000 2 0 no 0.000 0 0
stop_
save_
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