NMR Restraints Grid
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NMR Restraints Grid |
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Result table
| image | mrblock_id | pdb_id | cing | in_recoord | stage | program | type | subtype | subsubtype |
|
|
373508 |
1du2   |
cing | recoord | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_1du2
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 43
_Stereo_assign_list.Swap_count 1
_Stereo_assign_list.Swap_percentage 2.3
_Stereo_assign_list.Deassign_count 2
_Stereo_assign_list.Deassign_percentage 4.7
_Stereo_assign_list.Model_count 20
_Stereo_assign_list.Total_e_low_states 1.215
_Stereo_assign_list.Total_e_high_states 9.744
_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 7 LYS QB 42 no 100.0 0.0 0.000 0.004 0.004 2 0 no 0.128 0 0
1 14 ASP QB 7 no 100.0 96.9 0.178 0.184 0.006 8 0 no 0.104 0 0
1 15 LYS QB 4 no 100.0 98.1 2.112 2.152 0.040 14 1 no 0.268 0 0
1 15 LYS QD 28 no 100.0 0.0 0.000 0.003 0.003 4 0 no 0.167 0 0
1 15 LYS QG 8 no 100.0 72.1 0.121 0.167 0.047 8 1 no 0.262 0 0
1 16 VAL QG 18 no 70.0 100.0 0.086 0.086 0.000 5 0 no 0.000 0 0
1 17 ASN QB 6 no 100.0 92.7 0.135 0.145 0.011 8 0 no 0.171 0 0
1 17 ASN QD 27 no 100.0 0.0 0.000 0.013 0.013 4 0 no 0.215 0 0
1 19 ASP QB 13 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 20 LEU QB 41 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.034 0 0
1 24 GLY QA 32 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 25 VAL QG 2 no 100.0 96.7 2.218 2.293 0.075 17 5 no 0.781 0 3
1 29 GLU QB 34 no 65.0 82.0 0.235 0.286 0.051 3 0 no 0.402 0 0
1 29 GLU QG 15 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.011 0 0
1 31 TYR QB 30 no 60.0 31.1 0.098 0.315 0.217 4 2 no 0.212 0 0
1 31 TYR QD 12 no 60.0 12.5 0.026 0.207 0.181 6 0 yes 0.706 0 10
1 31 TYR QE 10 no 60.0 38.6 0.164 0.425 0.261 8 4 yes 0.781 0 15
1 32 ASN QB 17 no 100.0 74.9 0.218 0.291 0.073 5 0 no 0.264 0 0
1 32 ASN QD 40 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 33 MET QB 39 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 34 PRO QD 38 no 100.0 100.0 0.006 0.006 0.000 2 0 no 0.212 0 0
1 36 ILE QG 16 no 100.0 96.0 1.114 1.161 0.047 5 0 no 0.353 0 0
1 38 GLU QG 26 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.006 0 0
1 40 VAL QG 1 yes 90.0 96.5 0.359 0.372 0.013 17 5 no 0.502 0 1
1 41 GLU QB 25 no 0.0 0.0 0.000 0.000 0.000 4 0 no 0.056 0 0
1 42 ARG QB 37 no 100.0 97.5 0.312 0.320 0.008 2 0 no 0.100 0 0
1 43 GLU QB 24 no 100.0 99.9 0.547 0.547 0.000 4 0 no 0.056 0 0
1 44 GLN QB 14 no 100.0 96.0 0.219 0.228 0.009 6 2 no 0.161 0 0
1 45 PRO QD 9 no 100.0 0.0 0.000 0.022 0.022 8 2 no 0.310 0 0
1 45 PRO QG 23 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 47 HIS QB 22 no 15.0 0.8 0.000 0.019 0.019 4 0 no 0.190 0 0
1 48 LEU QB 33 no 100.0 100.0 0.074 0.074 0.000 3 0 no 0.000 0 0
1 48 LEU QD 3 no 100.0 0.0 0.000 0.000 0.000 15 2 no 0.000 0 0
1 49 ARG QB 5 no 100.0 75.0 0.162 0.216 0.054 8 0 no 0.401 0 0
1 49 ARG QG 21 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.026 0 0
1 51 TRP QB 29 no 100.0 0.0 0.000 0.038 0.038 4 2 no 0.243 0 0
1 53 ARG QB 11 no 100.0 99.5 0.145 0.145 0.001 6 0 no 0.078 0 0
1 53 ARG QD 36 no 100.0 0.0 0.000 0.004 0.004 2 0 no 0.134 0 0
1 54 GLU QB 20 no 100.0 0.0 0.000 0.018 0.018 4 0 no 0.352 0 0
1 57 ILE QG 35 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.076 0 0
1 64 VAL QG 31 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 65 ASN QB 19 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 65 ASN QD 43 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
stop_
save_
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