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 |
|
|
542933 |
2llh   |
18048 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2llh
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 58
_Stereo_assign_list.Swap_count 1
_Stereo_assign_list.Swap_percentage 1.7
_Stereo_assign_list.Deassign_count 6
_Stereo_assign_list.Deassign_percentage 10.3
_Stereo_assign_list.Model_count 20
_Stereo_assign_list.Total_e_low_states 4.334
_Stereo_assign_list.Total_e_high_states 48.439
_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 PHE QB 58 no 65.0 98.0 0.321 0.327 0.006 1 0 no 0.216 0 0
1 11 GLN QB 57 no 10.0 57.3 0.004 0.008 0.003 1 0 no 0.176 0 0
1 13 LYS QB 46 no 40.0 91.9 0.083 0.090 0.007 3 0 no 0.241 0 0
1 13 LYS QG 45 no 35.0 99.9 0.261 0.261 0.000 3 0 no 0.054 0 0
1 15 PRO QB 56 no 55.0 99.7 0.344 0.345 0.001 1 0 no 0.085 0 0
1 15 PRO QD 38 no 10.0 100.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 18 PRO QB 55 no 20.0 97.6 0.030 0.031 0.001 1 0 no 0.122 0 0
1 20 GLY QA 52 yes 95.0 99.1 1.456 1.469 0.013 2 1 no 0.165 0 0
1 21 PRO QB 48 no 40.0 31.0 0.112 0.359 0.248 3 1 yes 1.229 1 7
1 21 PRO QG 44 no 100.0 79.9 3.338 4.177 0.839 3 0 yes 1.909 5 14
1 23 SER QB 49 no 100.0 88.1 0.595 0.675 0.080 3 2 no 0.717 0 3
1 24 VAL QG 1 no 100.0 99.8 3.859 3.866 0.007 23 4 no 0.266 0 0
1 26 ASP QB 5 no 100.0 98.3 2.635 2.679 0.044 13 2 no 0.780 0 1
1 28 LYS QB 12 no 90.0 48.3 0.151 0.312 0.161 9 0 no 0.721 0 5
1 28 LYS QD 32 no 85.0 83.3 1.179 1.415 0.236 5 0 yes 1.169 2 5
1 28 LYS QG 31 no 40.0 41.4 0.016 0.039 0.023 5 0 no 0.494 0 0
1 30 LYS QD 16 no 100.0 99.4 0.463 0.466 0.003 8 1 no 0.156 0 0
1 30 LYS QG 40 no 45.0 42.7 0.445 1.043 0.598 4 1 no 0.139 0 0
1 31 MET QB 9 no 100.0 99.4 0.270 0.272 0.002 10 1 no 0.183 0 0
1 32 GLN QB 39 no 90.0 95.0 0.002 0.002 0.000 4 1 no 0.101 0 0
1 32 GLN QE 11 no 90.0 93.7 1.341 1.431 0.090 10 4 no 0.616 0 3
1 32 GLN QG 37 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 36 GLU QG 23 no 100.0 99.8 2.095 2.098 0.003 7 1 no 0.153 0 0
1 37 LYS QB 36 no 60.0 97.8 0.381 0.390 0.009 4 0 no 0.224 0 0
1 37 LYS QG 22 no 85.0 99.1 0.685 0.691 0.006 7 1 no 0.231 0 0
1 42 PRO QD 54 no 5.0 37.9 0.001 0.002 0.001 1 0 no 0.131 0 0
1 42 PRO QG 51 no 10.0 100.0 0.016 0.016 0.000 2 0 no 0.000 0 0
1 43 LYS QB 43 no 35.0 99.0 0.074 0.075 0.001 3 0 no 0.124 0 0
1 43 LYS QG 35 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 44 VAL QG 18 no 55.0 89.5 0.404 0.451 0.047 8 2 no 0.409 0 0
1 45 GLU QB 15 no 75.0 99.2 0.308 0.310 0.002 8 1 no 0.126 0 0
1 48 PHE QB 13 no 35.0 85.8 0.015 0.018 0.003 9 1 no 0.211 0 0
1 50 ASN QD 30 no 40.0 94.5 0.059 0.062 0.003 5 0 no 0.103 0 0
1 52 VAL QG 2 no 100.0 100.0 9.079 9.082 0.004 19 3 no 0.141 0 0
1 53 LYS QB 20 no 100.0 100.0 1.803 1.803 0.000 7 0 no 0.000 0 0
1 53 LYS QD 47 no 65.0 99.5 0.094 0.095 0.000 3 1 no 0.050 0 0
1 54 ASN QB 27 no 100.0 88.9 1.002 1.127 0.125 6 0 no 0.748 0 5
1 54 ASN QD 24 no 100.0 93.8 4.562 4.863 0.300 7 2 no 0.922 0 8
1 55 CYS QB 33 no 90.0 97.4 1.853 1.903 0.050 5 2 no 0.434 0 0
1 56 PHE QB 14 no 80.0 95.6 0.479 0.501 0.022 8 1 no 0.649 0 1
1 58 MET QB 28 no 55.0 63.3 0.136 0.216 0.079 6 1 no 0.820 0 2
1 60 ASP QB 4 no 85.0 22.0 0.130 0.592 0.462 13 0 yes 1.531 5 6
1 61 GLN QB 53 no 30.0 100.0 0.012 0.012 0.000 1 0 no 0.000 0 0
1 61 GLN QE 42 no 70.0 97.3 0.247 0.254 0.007 3 0 no 0.135 0 0
1 61 GLN QG 41 no 45.0 95.9 0.021 0.022 0.001 3 0 no 0.084 0 0
1 62 GLU QB 34 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 62 GLU QG 26 no 80.0 99.6 0.185 0.186 0.001 6 0 no 0.076 0 0
1 65 GLN QE 29 no 100.0 100.0 0.000 0.000 0.000 6 3 no 0.017 0 0
1 65 GLN QG 21 no 100.0 100.0 0.001 0.001 0.000 7 1 no 0.090 0 0
1 66 ASP QB 6 no 80.0 72.5 0.906 1.250 0.344 13 5 yes 0.941 0 10
1 67 LEU QB 8 no 100.0 93.4 1.176 1.259 0.083 10 1 no 0.606 0 2
1 68 TRP QB 10 no 30.0 86.6 0.029 0.034 0.005 10 4 no 0.000 0 0
1 69 GLN QB 17 no 60.0 86.0 0.013 0.015 0.002 8 2 no 0.165 0 0
1 69 GLN QE 3 no 85.0 57.3 0.316 0.551 0.235 16 6 yes 1.251 2 4
1 70 TRP QB 19 no 100.0 99.3 0.278 0.280 0.002 7 0 no 0.113 0 0
1 72 LYS QB 25 no 80.0 45.6 0.049 0.108 0.059 6 0 no 0.686 0 5
1 73 SER QB 50 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 74 LEU QD 7 no 90.0 87.5 0.791 0.903 0.113 12 2 no 0.831 0 3
stop_
save_
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