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 |
|
|
529585 |
2lfn   |
17765 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2lfn
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 73
_Stereo_assign_list.Swap_count 12
_Stereo_assign_list.Swap_percentage 16.4
_Stereo_assign_list.Deassign_count 6
_Stereo_assign_list.Deassign_percentage 8.2
_Stereo_assign_list.Model_count 20
_Stereo_assign_list.Total_e_low_states 11.051
_Stereo_assign_list.Total_e_high_states 44.898
_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 ILE QG 31 no 100.0 0.0 0.000 0.000 0.000 16 4 no 0.000 0 0
1 6 GLY QA 47 no 65.0 100.0 0.048 0.048 0.000 11 5 no 0.000 0 0
1 7 PRO QB 42 no 35.0 100.0 0.040 0.040 0.000 12 5 no 0.000 0 0
1 7 PRO QD 21 yes 100.0 76.5 3.676 4.806 1.130 19 9 no 0.020 0 0
1 7 PRO QG 73 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0
1 8 ASN QB 38 no 100.0 0.0 0.000 0.000 0.000 13 7 no 0.000 0 0
1 8 ASN QD 61 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 10 CYS QB 10 no 95.0 70.2 0.836 1.192 0.355 22 10 no 0.181 0 0
1 11 SER QB 52 no 100.0 100.0 0.000 0.000 0.000 9 3 no 0.039 0 0
1 12 ILE QG 30 no 85.0 100.0 1.387 1.387 0.000 16 2 no 0.040 0 0
1 13 ASP QB 72 no 10.0 1.4 0.000 0.000 0.000 1 1 no 0.032 0 0
1 14 ASP QB 57 no 100.0 0.0 0.000 0.000 0.000 7 1 no 0.000 0 0
1 15 TYR QB 2 yes 100.0 99.3 0.964 0.970 0.007 27 6 no 0.084 0 0
1 16 LYS QB 70 no 95.0 99.0 0.004 0.004 0.000 1 0 no 0.242 0 0
1 16 LYS QG 13 no 60.0 99.3 0.912 0.919 0.007 21 8 no 0.343 0 0
1 17 PRO QB 27 no 100.0 0.0 0.000 0.000 0.000 18 10 no 0.000 0 0
1 17 PRO QD 22 yes 100.0 98.2 0.353 0.359 0.006 19 13 no 0.343 0 0
1 17 PRO QG 1 yes 100.0 76.8 3.785 4.927 1.142 29 17 no 0.081 0 0
1 18 TYR QB 5 no 100.0 99.8 0.162 0.162 0.000 24 11 no 0.054 0 0
1 19 CYS QB 9 no 55.0 32.1 0.343 1.069 0.726 22 10 yes 1.039 1 5
1 20 CYS QB 18 no 35.0 36.8 0.012 0.034 0.021 20 10 no 0.565 0 1
1 21 GLN QB 44 no 35.0 86.2 0.028 0.032 0.004 11 1 no 0.285 0 0
1 21 GLN QE 65 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 21 GLN QG 69 no 50.0 99.9 0.248 0.248 0.000 1 0 no 0.061 0 0
1 23 MET QB 45 no 50.0 7.9 0.074 0.938 0.863 11 3 yes 1.337 2 4
1 25 GLY QA 64 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 26 SER QB 55 yes 90.0 78.5 0.792 1.009 0.217 8 1 no 0.172 0 0
1 28 SER QB 41 no 100.0 0.0 0.000 0.021 0.021 12 5 no 0.632 0 1
1 29 LEU QD 4 no 85.0 95.4 2.184 2.290 0.106 24 9 no 0.795 0 3
1 30 GLY QA 54 no 85.0 82.9 0.410 0.495 0.085 8 1 no 0.795 0 3
1 31 CYS QB 15 no 100.0 99.9 1.101 1.102 0.002 20 6 no 0.111 0 0
1 32 VAL QG 25 yes 100.0 100.0 0.886 0.886 0.000 18 8 no 0.012 0 0
1 33 VAL QG 16 no 70.0 58.1 6.674 11.483 4.808 20 8 yes 2.351 6 6
1 34 GLY QA 14 yes 100.0 99.9 1.153 1.154 0.001 21 10 no 0.069 0 0
1 35 VAL QG 36 no 100.0 0.0 0.000 0.000 0.000 13 4 no 0.000 0 0
1 36 ILE QG 19 no 50.0 71.7 0.375 0.523 0.148 19 5 no 0.958 0 5
1 37 GLY QA 56 no 5.0 100.0 0.000 0.000 0.000 7 0 no 0.000 0 0
1 38 SER QB 33 no 70.0 89.8 0.962 1.072 0.110 15 4 yes 1.656 10 13
1 39 GLN QB 35 no 100.0 0.0 0.000 0.000 0.000 14 8 no 0.000 0 0
1 39 GLN QE 43 no 10.0 97.8 0.011 0.011 0.000 12 7 no 0.062 0 0
1 39 GLN QG 26 no 55.0 44.5 0.036 0.080 0.044 18 9 no 0.901 0 2
1 40 CYS QB 6 no 30.0 93.5 0.183 0.196 0.013 23 6 no 0.506 0 1
1 41 GLY QA 63 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 43 SER QB 71 yes 95.0 99.7 0.116 0.116 0.000 1 1 no 0.077 0 0
1 44 VAL QG 12 no 75.0 57.0 0.512 0.900 0.387 21 7 yes 1.386 3 7
1 45 LYS QD 17 no 100.0 61.2 0.071 0.116 0.045 20 10 no 0.077 0 0
1 45 LYS QE 20 no 5.0 39.2 0.001 0.004 0.002 19 9 no 0.084 0 0
1 45 LYS QG 3 yes 100.0 99.5 0.270 0.271 0.001 26 11 no 0.163 0 0
1 46 CYS QB 8 yes 95.0 84.7 1.122 1.325 0.203 22 10 no 0.880 0 7
1 47 CYS QB 11 yes 90.0 96.4 0.289 0.300 0.011 21 7 no 0.358 0 0
1 48 LYS QB 66 no 100.0 0.0 0.000 0.000 0.000 2 1 no 0.000 0 0
1 48 LYS QD 68 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 48 LYS QE 37 yes 85.0 91.7 0.222 0.242 0.020 13 5 no 0.431 0 0
1 48 LYS QG 7 no 5.0 0.0 0.000 0.123 0.123 23 9 yes 1.373 1 2
1 49 ASP QB 46 no 100.0 0.0 0.000 0.000 0.000 11 5 no 0.000 0 0
1 50 ASP QB 59 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 51 VAL QG 67 no 15.0 97.2 0.022 0.022 0.001 2 2 no 0.000 0 0
1 53 ASN QB 49 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.058 0 0
1 53 ASN QD 58 no 100.0 0.0 0.000 0.000 0.000 7 5 no 0.000 0 0
1 55 GLY QA 62 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 56 ASN QB 48 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.000 0 0
1 56 ASN QD 50 no 65.0 95.7 0.575 0.600 0.026 10 5 no 0.518 0 1
1 58 GLY QA 60 no 100.0 0.0 0.000 0.000 0.000 6 1 no 0.000 0 0
1 59 LEU QB 29 no 100.0 0.0 0.000 0.000 0.000 17 5 no 0.000 0 0
1 59 LEU QD 24 no 95.0 93.4 0.005 0.006 0.000 18 4 no 0.289 0 0
1 60 ILE QG 39 no 60.0 94.2 0.337 0.357 0.021 12 2 no 0.632 0 1
1 61 ILE QG 28 no 20.0 99.9 0.056 0.056 0.000 17 4 no 0.036 0 0
1 62 ASN QB 40 no 100.0 0.0 0.000 0.000 0.000 12 4 no 0.000 0 0
1 62 ASN QD 53 no 100.0 0.0 0.000 0.001 0.001 9 6 no 0.126 0 0
1 65 ASN QB 32 no 90.0 93.0 2.170 2.334 0.163 16 6 no 0.617 0 1
1 65 ASN QD 51 no 5.0 0.0 0.000 0.000 0.000 10 6 no 0.076 0 0
1 66 CYS QB 34 no 35.0 59.3 0.235 0.397 0.161 15 7 no 0.797 0 5
1 67 VAL QG 23 no 70.0 75.6 0.204 0.270 0.066 18 4 no 0.880 0 9
stop_
save_
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