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 |
|
|
424878 |
2g9j   |
7080 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2g9j
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 122
_Stereo_assign_list.Swap_count 4
_Stereo_assign_list.Swap_percentage 3.3
_Stereo_assign_list.Deassign_count 24
_Stereo_assign_list.Deassign_percentage 19.7
_Stereo_assign_list.Model_count 10
_Stereo_assign_list.Total_e_low_states 26253.074
_Stereo_assign_list.Total_e_high_states 26438.834
_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 ASP QB 63 no 0.0 0.0 0.000 475.355 475.355 8 0 yes 16.925 20 21
1 12 GLU QG 72 yes 90.0 3.1 46.605 1525.796 1479.191 7 0 yes 40.752 10 10
1 13 LEU QB 44 no 100.0 0.0 0.000 0.000 0.000 12 0 no 0.000 0 0
1 14 TYR QB 120 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 14 TYR QD 105 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 16 GLN QB 104 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 16 GLN QE 95 no 0.0 0.0 0.000 0.798 0.798 5 0 yes 1.421 4 7
1 16 GLN QG 15 no 90.0 0.0 0.000 4.165 4.165 17 0 yes 1.927 18 25
1 17 LYS QG 91 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 18 LEU QB 24 no 100.0 0.0 0.000 538.433 538.433 16 0 yes 17.458 24 26
1 18 LEU QD 71 yes 100.0 3.8 52.476 1395.090 1342.615 7 0 yes 24.077 30 30
1 19 LYS QG 103 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 21 LYS QB 28 no 100.0 0.0 0.000 0.000 0.000 14 0 no 0.000 0 0
1 24 SER QB 43 no 100.0 0.0 0.000 0.000 0.000 12 0 no 0.000 0 0
1 25 GLU QB 62 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 26 GLU QB 23 no 100.0 0.0 0.000 0.000 0.000 16 0 no 0.000 0 0
1 26 GLU QG 11 no 100.0 0.0 0.000 389.352 389.352 18 0 yes 15.896 20 20
1 27 LEU QB 42 no 100.0 0.0 0.000 0.000 0.000 12 0 no 0.000 0 0
1 27 LEU QD 61 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 28 ASP QB 52 no 100.0 0.0 0.000 0.086 0.086 10 0 no 0.678 0 2
1 31 LEU QB 10 no 100.0 0.0 0.000 0.000 0.000 18 0 no 0.000 0 0
1 32 LYS QB 6 yes 100.0 3.0 14.862 494.317 479.456 21 0 yes 23.704 10 10
1 32 LYS QD 107 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 34 MET QB 119 no 100.0 0.0 0.000 0.131 0.131 2 0 no 0.488 0 0
2 2 MET QB 90 no 100.0 0.0 0.000 0.007 0.007 6 0 no 0.202 0 0
2 5 ILE QG 14 no 100.0 0.0 0.000 0.000 0.000 17 0 no 0.000 0 0
2 6 LYS QG 70 no 100.0 0.0 0.000 0.000 0.000 7 0 no 0.000 0 0
2 7 LYS QB 27 no 100.0 0.0 0.000 0.000 0.000 14 0 no 0.023 0 0
2 7 LYS QD 89 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
2 7 LYS QG 88 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
2 8 LYS QB 118 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 8 LYS QD 102 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
2 8 LYS QG 101 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
2 9 MET QG 60 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.034 0 0
2 10 GLN QB 87 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
2 10 GLN QE 94 no 100.0 0.0 0.000 0.000 0.000 5 0 no 0.000 0 0
2 10 GLN QG 8 no 100.0 0.0 0.000 0.000 0.000 19 0 no 0.020 0 0
2 11 MET QG 86 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
2 12 LEU QB 22 no 100.0 0.0 0.000 526.079 526.079 16 0 yes 17.354 20 20
2 12 LEU QD 69 no 50.0 0.0 0.205 906.039 905.834 7 0 yes 23.899 20 20
2 13 LYS QG 100 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
2 15 ASP QB 25 no 100.0 100.0 0.003 0.003 0.000 16 2 no 0.000 0 0
2 16 ASN QB 41 no 100.0 0.0 0.000 0.000 0.000 12 0 no 0.000 0 0
2 16 ASN QD 16 no 100.0 0.0 0.003 784.932 784.929 17 2 yes 21.640 20 20
2 18 HIS QB 40 no 100.0 0.0 0.000 0.000 0.000 12 0 no 0.000 0 0
2 19 LEU QB 39 no 100.0 0.0 0.000 0.000 0.000 12 0 no 0.000 0 0
2 19 LEU QD 68 no 100.0 0.0 0.000 0.000 0.000 7 0 no 0.000 0 0
2 20 GLU QB 21 no 100.0 0.0 0.000 0.000 0.000 16 0 no 0.000 0 0
2 20 GLU QG 20 no 100.0 0.0 0.000 0.000 0.000 16 0 no 0.000 0 0
2 21 ASN QB 38 no 100.0 0.0 0.000 0.000 0.000 12 0 no 0.000 0 0
2 21 ASN QD 59 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
2 22 GLU QB 51 no 100.0 0.0 0.000 0.010 0.010 10 0 no 0.264 0 0
2 23 VAL QG 13 no 70.0 0.4 6.752 1728.986 1722.234 17 0 yes 22.483 40 40
2 25 ARG QB 4 no 100.0 0.0 0.000 0.000 0.000 22 4 no 0.025 0 0
2 25 ARG QD 58 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
2 25 ARG QG 7 no 100.0 0.0 0.000 0.000 0.000 20 4 no 0.000 0 0
2 26 LEU QB 5 no 70.0 1.7 4.738 275.940 271.201 21 0 yes 19.940 10 10
2 26 LEU QD 67 no 100.0 0.0 0.000 0.000 0.000 7 0 no 0.000 0 0
2 27 LYS QD 50 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.000 0 0
2 27 LYS QG 9 no 100.0 0.0 0.000 0.000 0.000 18 0 no 0.000 0 0
2 28 LYS QB 117 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 29 LEU QB 1 no 100.0 0.5 17.464 3301.227 3283.763 27 0 yes 25.131 70 70
2 29 LEU QD 85 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
2 30 VAL QG 93 no 90.0 0.8 11.746 1511.718 1499.971 5 0 yes 22.898 40 40
2 31 GLY QA 37 no 100.0 70.8 0.389 0.550 0.161 12 0 no 0.565 0 1
2 32 GLU QB 19 no 100.0 0.0 0.000 0.000 0.000 16 0 no 0.000 0 0
2 33 ARG QB 36 no 100.0 0.0 0.000 0.000 0.000 12 0 no 0.000 0 0
2 33 ARG QD 116 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
3 2 CYS QB 84 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
3 3 GLY QA 83 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
3 4 LYS QB 66 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
3 4 LYS QG 65 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
3 5 SER QB 99 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.073 0 0
3 6 ILE QG 35 no 100.0 0.0 0.000 0.000 0.000 12 0 no 0.000 0 0
3 8 ASP QB 115 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
3 9 LEU QB 82 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
3 9 LEU QD 49 no 100.0 0.0 0.000 950.294 950.294 10 0 yes 23.243 20 20
3 10 GLU QB 57 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
3 10 GLU QG 26 no 100.0 0.0 0.000 0.000 0.000 14 0 no 0.000 0 0
3 11 ASP QB 30 no 60.0 97.8 1.104 1.130 0.025 14 2 no 0.222 0 0
3 12 GLU QB 12 no 60.0 96.9 1.104 1.140 0.035 18 2 no 0.222 0 0
3 13 LEU QB 3 no 100.0 0.0 0.000 1005.479 1005.479 22 0 yes 25.773 20 20
3 16 GLN QE 122 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
3 16 GLN QG 29 no 100.0 0.0 0.000 0.000 0.000 14 2 no 0.000 0 0
3 17 LYS QB 64 no 100.0 0.0 0.000 0.000 0.000 8 2 no 0.000 0 0
3 17 LYS QE 98 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
3 17 LYS QG 45 no 100.0 0.0 0.000 0.000 0.000 12 2 no 0.000 0 0
3 18 LEU QB 18 no 100.0 0.0 0.000 0.000 0.000 16 0 no 0.000 0 0
3 19 LYS QG 17 no 100.0 0.0 0.000 0.000 0.000 16 0 no 0.000 0 0
3 20 TYR QB 81 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
3 21 LYS QG 48 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.058 0 0
3 23 ILE QG 2 no 100.0 0.0 0.000 1439.605 1439.605 26 0 yes 28.453 20 20
3 25 GLU QB 47 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.000 0 0
3 25 GLU QG 80 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
3 26 GLU QB 56 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
3 26 GLU QG 46 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.000 0 0
3 27 LEU QB 79 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
3 27 LEU QD 92 no 100.0 0.0 0.000 0.000 0.000 5 0 no 0.000 0 0
3 28 ASP QB 34 no 100.0 0.0 0.000 0.001 0.001 12 0 no 0.068 0 0
3 31 LEU QB 78 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
3 32 LYS QD 77 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
3 32 LYS QG 114 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
3 33 ASP QB 76 no 20.0 100.0 0.007 0.007 0.000 6 0 no 0.000 0 0
3 34 MET QB 54 yes 80.0 4.1 28.302 683.608 655.306 10 2 yes 27.966 13 14
3 34 MET QG 53 no 100.0 0.0 0.000 0.000 0.000 10 2 no 0.043 0 0
3 37 ILE QG 31 no 100.0 0.0 0.000 0.000 0.000 13 0 no 0.000 0 0
4 2 MET QB 106 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
4 2 MET QG 121 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
4 3 ASP QB 113 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
4 6 LYS QB 112 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
4 7 LYS QB 75 no 0.0 0.0 0.000 2077.434 2077.434 6 0 yes 30.226 40 40
4 7 LYS QD 97 no 100.0 0.0 0.000 1411.310 1411.310 4 0 yes 30.917 20 20
4 8 LYS QB 74 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
4 8 LYS QG 96 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
4 9 MET QB 73 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
4 10 GLN QB 33 no 100.0 0.0 0.000 752.877 752.877 12 0 yes 21.317 20 31
4 11 MET QB 32 no 80.0 0.0 0.000 2082.580 2082.580 12 0 yes 26.102 46 47
4 15 ASP QB 111 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
4 16 ASN QB 55 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
4 18 HIS QB 110 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
4 25 ARG QD 109 no 100.0 0.0 0.000 2174.353 2174.353 2 0 yes 35.059 20 20
4 26 LEU QB 108 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
stop_
save_
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