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 |
|
|
567053 |
4c7q   |
19525 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_4c7q
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 84
_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 0.086
_Stereo_assign_list.Total_e_high_states 66.357
_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 VAL QG 17 no 100.0 0.0 0.000 0.002 0.002 8 0 no 0.095 0 0
1 6 GLU QG 35 no 100.0 0.0 0.000 0.005 0.005 6 0 no 0.128 0 0
1 7 TYR QB 82 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 8 ARG QB 20 no 100.0 100.0 0.070 0.070 0.000 7 0 no 0.001 0 0
1 8 ARG QG 81 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 9 CYS QB 34 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.052 0 0
1 10 PHE QB 33 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.034 0 0
1 11 VAL QG 3 no 100.0 100.0 8.806 8.806 0.000 24 3 no 0.005 0 0
1 12 GLY QA 64 no 25.0 100.0 0.002 0.002 0.000 4 0 no 0.001 0 0
1 14 LEU QB 10 no 100.0 100.0 1.734 1.734 0.000 13 5 no 0.003 0 0
1 14 LEU QD 2 no 100.0 100.0 7.271 7.271 0.000 25 5 no 0.029 0 0
1 16 TRP QB 80 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.015 0 0
1 20 ASP QB 14 no 100.0 94.4 0.476 0.505 0.028 9 0 no 0.277 0 0
1 21 GLN QB 63 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.059 0 0
1 23 LEU QB 13 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.014 0 0
1 23 LEU QD 19 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.015 0 0
1 24 GLY QA 62 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 25 GLU QB 61 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.019 0 0
1 25 GLU QG 60 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 27 PHE QB 7 no 100.0 99.9 1.291 1.293 0.001 15 2 no 0.059 0 0
1 28 SER QB 59 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 29 GLN QB 58 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.021 0 0
1 29 GLN QG 79 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 30 PHE QB 57 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 31 GLY QA 32 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 32 GLU QB 56 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.071 0 0
1 32 GLU QG 55 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.018 0 0
1 33 ILE QG 31 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.017 0 0
1 34 LEU QB 30 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 34 LEU QD 6 no 100.0 99.9 5.232 5.235 0.003 15 0 no 0.123 0 0
1 35 ASP QB 29 no 100.0 0.0 0.000 0.003 0.003 6 0 no 0.139 0 0
1 36 SER QB 18 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.039 0 0
1 37 LYS QB 28 no 100.0 100.0 1.657 1.657 0.001 6 0 no 0.051 0 0
1 37 LYS QD 78 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 37 LYS QG 77 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 38 ILE QG 27 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 39 ILE QG 11 no 100.0 99.7 0.231 0.232 0.001 12 4 no 0.054 0 0
1 40 ASN QB 26 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.052 0 0
1 41 ASP QB 54 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.066 0 0
1 42 ARG QB 76 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 43 GLU QB 75 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.048 0 0
1 43 GLU QG 53 no 100.0 0.0 0.000 0.002 0.002 4 0 no 0.157 0 0
1 46 ARG QB 52 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 47 SER QB 51 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.009 0 0
1 48 ARG QB 50 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 48 ARG QD 49 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.058 0 0
1 49 GLY QA 83 no 10.0 100.0 0.006 0.006 0.000 2 2 no 0.003 0 0
1 50 PHE QB 74 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 51 GLY QA 5 no 100.0 100.0 1.180 1.180 0.000 20 6 no 0.008 0 0
1 52 PHE QB 73 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 53 VAL QG 4 no 100.0 0.0 0.000 0.000 0.000 24 6 no 0.031 0 0
1 55 PHE QB 8 no 100.0 99.6 1.125 1.130 0.005 13 0 no 0.123 0 0
1 56 LYS QB 48 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.094 0 0
1 57 ASP QB 47 no 10.0 78.6 0.003 0.004 0.001 4 0 no 0.124 0 0
1 58 GLU QB 25 no 100.0 0.0 0.000 0.002 0.002 6 0 no 0.145 0 0
1 59 LYS QB 72 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.078 0 0
1 61 MET QB 24 no 100.0 0.0 0.000 0.001 0.001 6 0 no 0.149 0 0
1 61 MET QG 46 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.046 0 0
1 62 ARG QB 38 no 80.0 99.7 0.025 0.025 0.000 5 0 no 0.031 0 0
1 63 ASP QB 16 no 100.0 0.0 0.000 0.001 0.001 8 0 no 0.064 0 0
1 65 ILE QG 21 no 100.0 100.0 0.792 0.792 0.000 7 2 no 0.000 0 0
1 66 GLU QB 71 no 100.0 0.0 0.000 0.005 0.005 2 0 no 0.103 0 0
1 66 GLU QG 45 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 68 MET QB 37 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.047 0 0
1 68 MET QG 65 no 0.0 0.0 0.000 0.000 0.000 4 2 no 0.040 0 0
1 69 ASN QB 44 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 69 ASN QD 84 no 100.0 100.0 0.793 0.793 0.000 1 0 no 0.000 0 0
1 71 GLN QB 15 no 100.0 99.9 1.146 1.147 0.001 9 1 no 0.065 0 0
1 71 GLN QE 36 no 100.0 100.0 1.952 1.952 0.000 6 2 no 0.059 0 0
1 71 GLN QG 12 no 100.0 100.0 1.381 1.382 0.000 11 3 no 0.050 0 0
1 72 ASP QB 43 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 73 LEU QB 70 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 73 LEU QD 23 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.064 0 0
1 74 ASP QB 42 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.042 0 0
1 76 ARG QB 69 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.027 0 0
1 76 ARG QG 68 no 100.0 0.0 0.000 0.009 0.009 2 0 no 0.151 0 0
1 77 ASN QB 41 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.054 0 0
1 78 ILE QG 9 no 100.0 99.0 0.552 0.558 0.006 13 3 no 0.104 0 0
1 80 VAL QG 1 no 100.0 100.0 29.870 29.870 0.001 42 11 no 0.047 0 0
1 81 ASN QB 39 no 100.0 100.0 0.676 0.676 0.000 5 1 no 0.000 0 0
1 81 ASN QD 67 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.123 0 0
1 82 GLU QB 22 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.021 0 0
1 82 GLU QG 40 no 100.0 0.0 0.000 0.002 0.002 4 0 no 0.133 0 0
1 86 ARG QB 66 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.040 0 0
stop_
save_
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