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 |
|
|
406263 |
1xjh   |
6335 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_1xjh
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 59
_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 20
_Stereo_assign_list.Total_e_low_states 0.165
_Stereo_assign_list.Total_e_high_states 0.533
_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 2 ASP QB 59 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 3 VAL QG 58 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.025 0 0
1 4 GLU QB 47 no 100.0 0.0 0.000 0.003 0.003 4 0 no 0.148 0 0
1 4 GLU QG 46 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.126 0 0
1 6 LYS QB 45 no 100.0 0.0 0.000 0.009 0.009 4 0 no 0.213 0 0
1 7 CYS QB 44 no 100.0 0.0 0.000 0.002 0.002 4 0 no 0.131 0 0
1 9 CYS QB 43 no 100.0 0.0 0.000 0.004 0.004 4 0 no 0.123 0 0
1 10 SER QB 42 no 100.0 0.0 0.000 0.004 0.004 4 0 no 0.146 0 0
1 11 ARG QB 41 no 100.0 0.0 0.000 0.019 0.019 4 0 no 0.192 0 0
1 11 ARG QG 57 no 0.0 0.0 0.000 0.003 0.003 2 0 no 0.168 0 0
1 12 GLU QB 40 no 100.0 0.0 0.000 0.006 0.006 4 0 no 0.332 0 0
1 12 GLU QG 56 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 13 ARG QD 39 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 13 ARG QG 22 no 100.0 0.0 0.000 0.002 0.002 6 0 no 0.129 0 0
1 14 CYS QB 38 no 100.0 0.0 0.000 0.006 0.006 4 0 no 0.177 0 0
1 16 ASP QB 21 no 95.0 74.9 0.002 0.003 0.001 6 0 no 0.045 0 0
1 18 LEU QB 20 no 100.0 0.0 0.000 0.001 0.001 6 0 no 0.048 0 0
1 18 LEU QD 8 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.039 0 0
1 19 LYS QB 19 no 50.0 51.6 0.021 0.040 0.019 6 0 no 0.258 0 0
1 19 LYS QG 55 no 0.0 0.0 0.000 0.025 0.025 2 0 no 0.249 0 0
1 21 LEU QB 7 no 100.0 0.0 0.000 0.004 0.004 10 8 no 0.077 0 0
1 21 LEU QD 48 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 22 PRO QB 18 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.067 0 0
1 22 PRO QD 6 no 100.0 0.0 0.000 0.000 0.000 10 8 no 0.000 0 0
1 23 ASP QB 37 no 0.0 0.0 0.000 0.006 0.006 4 0 no 0.118 0 0
1 25 GLU QG 17 no 100.0 0.0 0.000 0.001 0.001 6 0 no 0.064 0 0
1 26 VAL QG 23 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 27 ASP QB 54 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 29 ILE QG 36 no 100.0 0.0 0.000 0.002 0.002 4 0 no 0.086 0 0
1 30 LEU QB 5 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.004 0 0
1 30 LEU QD 1 no 100.0 0.0 0.000 0.000 0.000 16 8 no 0.034 0 0
1 33 ASP QB 16 no 70.0 76.6 0.010 0.014 0.003 6 0 no 0.068 0 0
1 34 GLY QA 53 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 35 GLU QB 10 no 0.0 0.0 0.000 0.001 0.001 8 4 no 0.065 0 0
1 35 GLU QG 35 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.049 0 0
1 36 ILE QG 4 no 100.0 0.0 0.000 0.001 0.001 10 4 no 0.099 0 0
1 37 ASP QB 9 no 100.0 0.0 0.000 0.002 0.002 8 4 no 0.151 0 0
1 38 MET QB 34 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 40 CYS QB 3 no 100.0 0.0 0.000 0.003 0.003 10 0 no 0.117 0 0
1 41 ASP QB 33 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 42 TYR QB 24 no 100.0 94.8 0.220 0.232 0.012 5 0 no 0.138 0 0
1 43 CYS QB 15 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.030 0 0
1 44 GLY QA 52 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 45 ASN QB 14 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.035 0 0
1 46 HIS QB 32 no 70.0 97.9 0.103 0.105 0.002 4 0 no 0.126 0 0
1 47 TYR QB 13 no 100.0 0.0 0.000 0.001 0.001 6 0 no 0.073 0 0
1 48 LEU QB 31 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 48 LEU QD 11 no 100.0 0.0 0.000 0.000 0.000 8 8 no 0.004 0 0
1 49 PHE QB 12 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.022 0 0
1 50 ASN QB 30 no 45.0 61.1 0.012 0.020 0.008 4 0 no 0.154 0 0
1 52 MET QG 29 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 53 ASP QB 2 no 100.0 0.0 0.000 0.006 0.006 10 0 no 0.107 0 0
1 54 ILE QG 28 no 100.0 0.0 0.000 0.002 0.002 4 0 no 0.114 0 0
1 56 GLU QG 27 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 57 ILE QG 51 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 58 ARG QB 26 no 5.0 31.3 0.001 0.002 0.001 4 0 no 0.082 0 0
1 59 ASN QD 50 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.073 0 0
1 60 ASN QB 25 no 100.0 0.0 0.000 0.002 0.002 4 0 no 0.124 0 0
1 60 ASN QD 49 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
stop_
save_
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