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 |
|
|
435541 |
2jza   |
15611 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2jza
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 85
_Stereo_assign_list.Swap_count 0
_Stereo_assign_list.Swap_percentage 0.0
_Stereo_assign_list.Deassign_count 5
_Stereo_assign_list.Deassign_percentage 5.9
_Stereo_assign_list.Model_count 20
_Stereo_assign_list.Total_e_low_states 2.188
_Stereo_assign_list.Total_e_high_states 20.310
_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 4 TRP QB 82 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 7 VAL QG 21 no 100.0 0.0 0.000 0.000 0.000 5 0 no 0.000 0 0
1 8 CYS QB 81 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.045 0 0
1 9 LYS QB 19 no 100.0 98.9 0.186 0.188 0.002 6 0 no 0.204 0 0
1 9 LYS QD 80 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 10 LEU QB 33 no 100.0 99.8 0.079 0.079 0.000 4 0 no 0.050 0 0
1 10 LEU QD 3 no 30.0 100.0 0.093 0.093 0.000 10 2 no 0.000 0 0
1 11 ASP QB 79 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 12 ASP QB 78 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.008 0 0
1 14 LEU QB 32 no 100.0 0.0 0.000 0.003 0.003 4 0 no 0.096 0 0
1 14 LEU QD 31 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 15 PRO QD 77 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 18 GLY QA 37 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
1 19 VAL QG 16 no 100.0 100.0 1.297 1.297 0.000 7 2 no 0.062 0 0
1 20 CYS QB 76 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 22 LEU QB 75 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 22 LEU QD 4 no 90.0 12.4 0.016 0.125 0.110 9 0 yes 1.352 1 2
1 23 VAL QG 12 no 95.0 95.4 1.141 1.196 0.055 7 0 no 0.929 0 1
1 24 GLU QB 74 no 0.0 0.0 0.000 0.012 0.012 2 0 no 0.379 0 0
1 24 GLU QG 73 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.151 0 0
1 25 GLN QG 30 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.056 0 0
1 26 GLN QB 29 no 100.0 0.0 0.000 0.077 0.077 4 0 yes 1.201 1 1
1 28 ILE QG 72 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.119 0 0
1 30 VAL QG 28 no 100.0 100.0 0.604 0.604 0.000 4 0 no 0.000 0 0
1 31 PHE QB 23 no 5.0 100.0 0.000 0.000 0.000 5 3 no 0.000 0 0
1 32 ARG QB 71 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 33 PRO QB 70 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.103 0 0
1 35 ASN QB 69 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 36 ASP QB 68 no 100.0 0.0 0.000 0.003 0.003 2 0 no 0.152 0 0
1 37 GLU QB 67 no 0.0 0.0 0.000 0.013 0.013 2 0 no 0.400 0 0
1 37 GLU QG 36 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
1 38 GLN QB 66 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 39 VAL QG 14 no 100.0 100.0 4.033 4.033 0.000 7 1 no 0.000 0 0
1 40 TYR QB 10 no 100.0 93.6 0.116 0.124 0.008 8 5 no 0.160 0 0
1 43 SER QB 18 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.037 0 0
1 45 ILE QG 65 no 100.0 0.0 0.000 0.002 0.002 2 0 no 0.140 0 0
1 46 ASP QB 35 no 100.0 0.0 0.000 0.001 0.001 4 2 no 0.139 0 0
1 48 PHE QB 64 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.043 0 0
1 50 GLN QG 63 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 53 VAL QG 2 no 85.0 94.3 1.139 1.208 0.069 12 4 yes 1.139 1 1
1 54 LEU QB 39 no 100.0 100.0 0.002 0.002 0.000 3 0 no 0.075 0 0
1 54 LEU QD 13 no 15.0 100.0 0.001 0.001 0.000 7 1 no 0.000 0 0
1 55 SER QB 62 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 56 ARG QB 61 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 58 ILE QG 60 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 59 VAL QG 15 no 10.0 100.0 0.019 0.019 0.000 7 2 no 0.000 0 0
1 61 GLU QB 59 no 0.0 0.0 0.000 0.010 0.010 2 0 no 0.210 0 0
1 61 GLU QG 58 no 100.0 0.0 0.000 0.004 0.004 2 0 no 0.169 0 0
1 62 HIS QB 57 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.070 0 0
1 63 GLN QB 56 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.009 0 0
1 63 GLN QG 55 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 65 ASP QB 54 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 66 LEU QB 22 no 100.0 100.0 0.050 0.050 0.000 5 2 no 0.000 0 0
1 66 LEU QD 9 no 100.0 100.0 0.670 0.670 0.000 8 1 no 0.000 0 0
1 68 VAL QG 7 no 55.0 100.0 0.284 0.284 0.000 9 3 no 0.000 0 0
1 71 PRO QG 34 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.060 0 0
1 72 LEU QB 27 no 95.0 99.3 0.031 0.031 0.000 4 0 no 0.045 0 0
1 72 LEU QD 38 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 73 LYS QB 53 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 74 LYS QD 52 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 77 PHE QB 17 no 95.0 68.3 0.000 0.000 0.000 7 3 no 0.087 0 0
1 78 ARG QB 51 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 79 LEU QB 83 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.042 0 0
1 79 LEU QD 1 no 5.0 100.0 0.049 0.049 0.000 16 10 no 0.000 0 0
1 80 TYR QB 50 no 30.0 93.9 0.008 0.009 0.001 2 0 no 0.101 0 0
1 82 GLY QA 49 no 100.0 0.0 0.000 0.009 0.009 2 0 no 0.276 0 0
1 83 PHE QB 48 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 85 LEU QB 47 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 85 LEU QD 11 no 65.0 47.3 1.490 3.151 1.661 7 0 yes 3.652 9 14
1 90 TYR QB 46 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 92 VAL QG 6 no 100.0 99.2 3.519 3.547 0.028 9 2 no 0.610 0 1
1 95 TYR QB 8 no 65.0 92.5 0.270 0.292 0.022 8 0 no 0.546 0 1
1 96 ASP QB 20 no 90.0 99.8 0.444 0.445 0.001 5 0 no 0.094 0 0
1 98 GLN QB 45 no 100.0 0.0 0.000 0.008 0.008 2 0 no 0.136 0 0
1 99 VAL QG 5 no 80.0 100.0 1.215 1.215 0.000 9 1 no 0.000 0 0
1 101 ASN QD 44 no 100.0 0.0 0.000 0.079 0.079 2 0 yes 1.195 1 1
1 104 VAL QG 26 no 100.0 100.0 1.365 1.365 0.000 4 0 no 0.000 0 0
1 106 ILE QG 43 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 107 SER QB 42 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 110 ASP QB 25 no 0.0 0.0 0.000 0.005 0.005 4 0 no 0.180 0 0
1 111 SER QB 24 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.093 0 0
1 120 PRO QD 41 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 121 LEU QD 85 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 122 PRO QD 40 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 123 LEU QD 84 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
stop_
save_
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