NMR Restraints Grid
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NMR Restraints Grid |
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Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | in_recoord | stage | program | type | subtype | subsubtype |
|
|
376356 |
1fjp   |
4907 | cing | recoord | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_1fjp
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 47
_Stereo_assign_list.Swap_count 0
_Stereo_assign_list.Swap_percentage 0.0
_Stereo_assign_list.Deassign_count 0
_Stereo_assign_list.Deassign_percentage 0.0
_Stereo_assign_list.Model_count 10
_Stereo_assign_list.Total_e_low_states 0.996
_Stereo_assign_list.Total_e_high_states 3.001
_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 1 MET QB 20 no 90.0 65.5 0.436 0.666 0.230 6 2 no 0.810 0 2
1 1 MET QG 40 no 40.0 22.7 0.009 0.041 0.032 3 2 no 0.208 0 0
1 2 ASP QB 17 no 30.0 98.9 0.026 0.026 0.000 6 0 no 0.045 0 0
1 3 LYS QB 25 no 90.0 97.3 0.536 0.551 0.015 5 0 no 0.207 0 0
1 3 LYS QG 47 no 30.0 88.5 0.076 0.085 0.010 1 0 no 0.185 0 0
1 4 VAL QG 2 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.000 0 0
1 5 GLN QE 46 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.002 0 0
1 5 GLN QG 13 no 100.0 100.0 0.000 0.000 0.000 7 2 no 0.002 0 0
1 7 LEU QB 24 no 60.0 18.6 0.005 0.026 0.021 5 0 no 0.211 0 0
1 9 ARG QB 16 no 20.0 70.9 0.106 0.149 0.043 6 0 no 0.211 0 0
1 10 SER QB 33 no 100.0 0.0 0.000 0.017 0.017 4 0 no 0.209 0 0
1 13 ARG QD 36 no 70.0 54.8 0.018 0.033 0.015 4 1 no 0.213 0 0
1 13 ARG QG 39 no 80.0 12.7 0.002 0.014 0.012 3 1 no 0.213 0 0
1 14 ARG QG 6 no 40.0 71.2 0.059 0.083 0.024 8 0 no 0.263 0 0
1 16 SER QB 15 no 70.0 63.9 0.089 0.140 0.051 6 0 no 0.221 0 0
1 19 GLU QB 32 no 0.0 0.0 0.000 0.033 0.033 4 0 no 0.205 0 0
1 20 MET QB 8 no 90.0 69.4 0.049 0.070 0.022 8 2 no 0.209 0 0
1 20 MET QG 19 no 90.0 93.8 0.063 0.068 0.004 6 2 no 0.205 0 0
1 21 PRO QB 27 no 100.0 100.0 0.020 0.020 0.000 5 1 no 0.155 0 0
1 21 PRO QG 35 no 100.0 100.0 0.020 0.020 0.000 4 1 no 0.155 0 0
1 22 GLN QB 31 no 100.0 0.0 0.000 0.039 0.039 4 0 no 0.211 0 0
1 22 GLN QE 45 no 100.0 100.0 0.000 0.000 0.000 2 2 no 0.023 0 0
1 22 GLN QG 37 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.023 0 0
1 23 GLN QB 23 no 100.0 0.0 0.000 0.042 0.042 5 0 no 0.209 0 0
1 25 ARG QB 12 no 100.0 0.0 0.000 0.044 0.044 7 0 no 0.212 0 0
1 25 ARG QG 22 no 100.0 100.0 0.000 0.000 0.000 5 0 no 0.037 0 0
1 26 GLN QB 21 no 90.0 91.3 0.461 0.505 0.044 5 0 no 0.213 0 0
1 26 GLN QE 44 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 26 GLN QG 7 no 10.0 100.0 0.000 0.000 0.000 8 2 no 0.000 0 0
1 27 ASN QB 3 no 100.0 0.0 0.000 0.043 0.043 10 4 no 0.209 0 0
1 27 ASN QD 38 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.008 0 0
1 28 LEU QB 11 no 100.0 0.0 0.000 0.043 0.043 7 0 no 0.210 0 0
1 29 GLN QB 30 no 100.0 0.0 0.000 0.034 0.034 4 0 no 0.209 0 0
1 29 GLN QE 43 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.025 0 0
1 29 GLN QG 18 no 90.0 99.7 0.000 0.000 0.000 6 2 no 0.025 0 0
1 30 ASN QB 4 no 10.0 0.0 0.000 0.043 0.043 9 3 no 0.210 0 0
1 30 ASN QD 42 no 10.0 94.6 0.000 0.000 0.000 3 3 no 0.002 0 0
1 31 LEU QB 29 no 100.0 0.0 0.000 0.043 0.043 4 0 no 0.210 0 0
1 34 ASN QB 1 no 100.0 0.0 0.000 0.000 0.000 11 3 no 0.016 0 0
1 34 ASN QD 41 no 100.0 0.0 0.000 0.000 0.000 3 3 no 0.015 0 0
1 36 CYS QB 14 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.029 0 0
1 37 LEU QD 28 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 45 ILE QG 10 no 100.0 0.0 0.000 0.000 0.000 7 0 no 0.000 0 0
1 46 CYS QB 9 no 100.0 3.6 0.002 0.044 0.042 7 0 no 0.207 0 0
1 49 VAL QG 5 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 50 MET QB 26 no 100.0 0.0 0.000 0.038 0.038 5 1 no 0.208 0 0
1 50 MET QG 34 no 20.0 71.2 0.028 0.040 0.012 4 1 no 0.269 0 0
stop_
save_
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