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 | in_dress | stage | program | type | subtype | subsubtype |
|
|
376079 |
1faf   |
4403 | cing | recoord | dress | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_1faf
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 75
_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 47
_Stereo_assign_list.Total_e_low_states 0.123
_Stereo_assign_list.Total_e_high_states 80.288
_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 71 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 4 VAL QG 20 no 100.0 100.0 6.777 6.779 0.002 8 2 no 0.081 0 0
1 5 LEU QB 22 no 100.0 92.8 0.020 0.021 0.002 8 3 no 0.173 0 0
1 5 LEU QD 1 no 95.7 97.3 1.568 1.612 0.044 28 9 no 0.173 0 0
1 6 SER QB 35 no 100.0 100.0 0.284 0.284 0.000 6 0 no 0.000 0 0
1 7 ARG QB 70 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.017 0 0
1 9 ASP QB 11 no 100.0 99.4 2.021 2.034 0.013 12 6 no 0.137 0 0
1 10 LYS QB 19 no 100.0 99.7 0.363 0.364 0.001 8 0 no 0.072 0 0
1 10 LYS QG 51 no 100.0 0.0 0.000 0.002 0.002 4 2 no 0.069 0 0
1 11 GLU QG 48 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.050 0 0
1 12 ARG QB 28 no 31.9 99.2 0.009 0.009 0.000 7 2 no 0.047 0 0
1 12 ARG QD 47 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.006 0 0
1 12 ARG QG 34 no 0.0 0.0 0.000 0.000 0.000 6 0 no 0.042 0 0
1 13 LEU QB 12 no 100.0 95.2 0.012 0.012 0.001 11 3 no 0.043 0 0
1 13 LEU QD 2 no 100.0 100.0 9.295 9.299 0.004 28 10 no 0.060 0 0
1 14 LEU QB 36 no 100.0 99.9 0.686 0.687 0.001 6 1 no 0.058 0 0
1 14 LEU QD 9 no 100.0 100.0 0.331 0.331 0.000 15 6 no 0.026 0 0
1 16 LEU QB 26 no 100.0 100.0 0.298 0.298 0.000 8 5 no 0.017 0 0
1 16 LEU QD 56 no 100.0 0.0 0.000 0.000 0.000 3 3 no 0.000 0 0
1 17 LEU QB 42 no 100.0 100.0 0.230 0.230 0.000 5 3 no 0.000 0 0
1 17 LEU QD 6 no 100.0 99.9 0.428 0.428 0.001 20 6 no 0.042 0 0
1 18 LYS QB 69 no 100.0 77.5 0.007 0.009 0.002 2 0 no 0.116 0 0
1 18 LYS QD 46 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.009 0 0
1 19 LEU QB 18 no 100.0 100.0 0.971 0.971 0.000 9 8 no 0.045 0 0
1 19 LEU QD 7 no 100.0 100.0 2.236 2.237 0.001 16 8 no 0.085 0 0
1 20 PRO QB 41 no 91.5 100.0 0.781 0.782 0.000 5 3 no 0.074 0 0
1 20 PRO QD 10 no 0.0 0.0 0.000 0.000 0.000 14 10 no 0.025 0 0
1 20 PRO QG 74 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 23 LEU QD 5 no 100.0 99.2 3.869 3.900 0.030 23 14 no 0.184 0 0
1 24 TRP QB 25 no 14.9 99.5 0.023 0.023 0.000 8 5 no 0.059 0 0
1 25 GLY QA 68 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 26 ASP QB 13 no 97.9 100.0 0.623 0.623 0.000 10 2 no 0.053 0 0
1 27 PHE QB 39 no 100.0 100.0 0.742 0.742 0.000 5 0 no 0.000 0 0
1 30 MET QG 73 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.033 0 0
1 31 GLN QB 33 no 87.2 100.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 31 GLN QG 67 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.031 0 0
1 32 GLN QG 66 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.005 0 0
1 34 TYR QB 45 no 100.0 100.0 0.731 0.731 0.000 4 0 no 0.000 0 0
1 37 GLN QE 72 no 8.5 100.0 0.023 0.023 0.000 2 2 no 0.000 0 0
1 37 GLN QG 65 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.033 0 0
1 38 SER QB 54 no 27.7 100.0 0.108 0.108 0.000 3 0 no 0.000 0 0
1 39 LEU QD 64 no 63.8 99.9 0.035 0.035 0.000 2 0 no 0.041 0 0
1 40 LEU QD 55 no 55.3 100.0 0.727 0.727 0.000 3 2 no 0.000 0 0
1 41 LEU QB 63 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 41 LEU QD 31 no 100.0 100.0 6.898 6.898 0.000 7 4 no 0.020 0 0
1 42 HIS QB 62 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.030 0 0
1 43 PRO QD 16 no 100.0 0.0 0.000 0.001 0.001 9 0 no 0.064 0 0
1 43 PRO QG 61 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 45 LYS QB 53 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 45 LYS QG 32 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.059 0 0
1 47 GLY QA 50 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
1 48 SER QB 15 no 95.7 96.5 0.000 0.000 0.000 10 7 no 0.020 0 0
1 51 LEU QB 29 no 100.0 100.0 0.175 0.175 0.000 7 3 no 0.024 0 0
1 51 LEU QD 14 no 100.0 100.0 1.609 1.609 0.000 10 3 no 0.036 0 0
1 52 MET QB 49 no 80.9 99.9 0.180 0.180 0.000 4 1 no 0.020 0 0
1 53 GLN QG 52 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.022 0 0
1 54 GLU QB 60 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 55 LEU QB 21 no 100.0 100.0 0.000 0.000 0.000 8 3 no 0.010 0 0
1 55 LEU QD 4 no 100.0 100.0 7.042 7.046 0.003 25 7 no 0.097 0 0
1 56 ASN QB 59 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.015 0 0
1 56 ASN QD 44 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 58 LEU QB 40 no 100.0 100.0 0.285 0.285 0.000 5 2 no 0.000 0 0
1 58 LEU QD 8 no 100.0 99.9 7.901 7.909 0.008 15 5 no 0.137 0 0
1 60 GLY QA 27 no 100.0 0.0 0.000 0.001 0.001 8 8 no 0.057 0 0
1 62 PHE QB 24 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
1 63 LYS QB 30 no 100.0 93.3 0.015 0.017 0.001 7 4 no 0.153 0 0
1 63 LYS QE 38 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.031 0 0
1 65 GLU QG 37 no 0.0 0.0 0.000 0.000 0.000 6 4 no 0.045 0 0
1 66 VAL QG 3 no 100.0 100.0 18.657 18.659 0.001 25 6 no 0.060 0 0
1 68 ASN QD 58 no 85.1 99.9 0.198 0.199 0.000 2 0 no 0.056 0 0
1 69 LEU QB 17 no 100.0 99.7 0.319 0.319 0.001 9 4 no 0.060 0 0
1 69 LEU QD 23 no 100.0 100.0 3.257 3.257 0.000 8 4 no 0.000 0 0
1 71 MET QB 57 no 100.0 100.0 0.428 0.428 0.000 2 0 no 0.000 0 0
1 72 ASN QB 43 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.169 0 0
1 73 LEU QD 75 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
stop_
save_
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