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 |
|
|
634515 |
6gvu   |
34291 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_6gvu
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 85
_Stereo_assign_list.Swap_count 1
_Stereo_assign_list.Swap_percentage 1.2
_Stereo_assign_list.Deassign_count 3
_Stereo_assign_list.Deassign_percentage 3.5
_Stereo_assign_list.Model_count 20
_Stereo_assign_list.Total_e_low_states 139.338
_Stereo_assign_list.Total_e_high_states 634.983
_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 DG Q2 85 yes 100.0 26.9 1.668 6.200 4.532 2 0 yes 2.289 20 20
2 5 PHE QD 80 no 100.0 100.0 1.705 1.705 0.000 4 0 no 0.000 0 0
2 5 PHE QE 79 no 100.0 100.0 18.156 18.161 0.004 4 0 no 0.095 0 0
2 6 GLU QB 78 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
2 8 LEU QB 77 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.027 0 0
2 11 GLU QB 12 no 100.0 99.5 4.763 4.786 0.023 18 0 no 0.144 0 0
2 11 GLU QG 76 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
2 12 LEU QB 51 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
2 13 VAL QG 24 no 100.0 100.0 4.704 4.705 0.001 14 2 no 0.045 0 0
2 15 ARG QB 8 no 80.0 91.1 0.021 0.023 0.002 20 0 no 0.076 0 0
2 15 ARG QD 7 no 65.0 85.3 0.227 0.267 0.039 20 0 no 0.160 0 0
2 16 ASP QB 10 no 100.0 99.9 7.797 7.806 0.009 20 2 no 0.111 0 0
2 17 SER QB 50 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.005 0 0
2 21 VAL QG 15 no 45.0 2.1 0.000 0.004 0.004 16 0 no 0.139 0 0
2 23 LYS QB 75 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
2 23 LYS QD 74 no 100.0 0.0 0.000 0.007 0.007 4 0 no 0.159 0 0
2 23 LYS QG 27 no 100.0 0.0 0.000 0.000 0.000 12 0 no 0.000 0 0
2 24 ILE QG 49 no 100.0 0.0 0.000 0.015 0.015 8 0 no 0.182 0 0
2 25 LYS QB 48 no 100.0 0.0 0.000 0.001 0.001 8 0 no 0.074 0 0
2 25 LYS QG 47 no 70.0 88.4 0.023 0.026 0.003 8 0 no 0.056 0 0
2 26 GLU QG 46 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
2 27 GLU QB 45 no 95.0 100.0 0.021 0.021 0.000 8 0 no 0.000 0 0
2 27 GLU QG 44 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
2 28 ILE QG 9 no 100.0 99.9 1.968 1.971 0.002 20 2 no 0.127 0 0
2 31 LYS QB 73 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.005 0 0
2 31 LYS QG 43 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.048 0 0
2 37 ILE QG 72 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
2 39 GLU QG 71 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
2 40 ILE QG 28 no 0.0 0.0 0.000 0.009 0.009 12 4 no 0.143 0 0
2 41 ILE QG 14 no 100.0 0.0 0.000 0.000 0.000 16 0 no 0.053 0 0
2 42 CYS QB 42 no 100.0 0.0 0.000 0.025 0.025 8 0 no 0.232 0 0
2 43 GLU QB 11 no 100.0 99.2 0.917 0.924 0.007 18 0 no 0.091 0 0
2 43 GLU QG 26 no 0.0 0.0 0.000 0.017 0.017 12 0 no 0.148 0 0
2 44 ASN QB 41 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
2 45 LYS QB 70 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
2 47 TYR QB 17 no 100.0 99.6 1.340 1.346 0.006 16 4 no 0.111 0 0
2 47 TYR QD 2 no 100.0 100.0 58.280 58.287 0.008 28 6 no 0.143 0 0
2 47 TYR QE 31 no 100.0 99.8 15.605 15.629 0.024 10 2 no 0.215 0 0
2 49 ASP QB 25 no 100.0 0.0 0.000 0.009 0.009 12 0 no 0.104 0 0
2 50 VAL QG 22 no 100.0 99.3 1.911 1.924 0.013 14 0 no 0.098 0 0
2 51 ASN QB 69 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
2 52 ILE QG 68 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
2 53 ASP QB 40 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
2 54 ARG QD 67 no 100.0 0.0 0.000 0.005 0.005 4 0 no 0.173 0 0
2 55 SER QB 39 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
2 58 ASP QB 66 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
2 59 TRP QB 38 no 100.0 0.0 0.000 0.005 0.005 8 0 no 0.077 0 0
2 61 VAL QG 5 no 100.0 99.9 1.809 1.811 0.002 22 0 no 0.058 0 0
2 63 LEU QB 37 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
2 63 LEU QD 21 no 100.0 33.6 56.685 168.766 112.080 14 0 yes 6.695 60 60
2 65 LEU QB 30 no 100.0 100.0 2.204 2.204 0.000 10 2 no 0.000 0 0
2 65 LEU QD 16 no 100.0 99.9 30.102 30.121 0.019 16 2 no 0.145 0 0
2 68 HIS QB 23 no 100.0 99.6 2.862 2.873 0.011 14 2 no 0.227 0 0
2 75 LYS QB 65 no 90.0 0.0 0.000 0.011 0.011 4 0 no 0.218 0 0
2 75 LYS QE 84 no 30.0 93.4 0.105 0.113 0.007 2 0 no 0.273 0 0
2 75 LYS QG 36 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.016 0 0
2 76 ILE QG 64 no 95.0 98.3 0.484 0.493 0.008 4 0 no 0.167 0 0
2 77 LEU QB 3 no 100.0 99.9 4.314 4.318 0.005 26 4 no 0.080 0 0
2 77 LEU QD 1 no 100.0 100.0 29.796 29.808 0.012 28 6 no 0.165 0 0
2 78 GLU QG 63 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
2 79 LEU QB 52 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
2 79 LEU QD 13 no 80.0 100.0 2.975 2.976 0.001 18 4 no 0.067 0 0
2 82 ARG QB 35 no 0.0 0.0 0.000 0.005 0.005 8 0 no 0.100 0 0
2 87 LYS QB 62 no 100.0 0.0 0.000 0.004 0.004 4 0 no 0.140 0 0
2 88 GLU QB 61 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
2 97 TYR QB 6 no 100.0 99.9 12.884 12.893 0.009 20 0 no 0.110 0 0
2 97 TYR QD 83 no 100.0 100.0 24.848 24.858 0.010 2 0 no 0.197 0 0
2 97 TYR QE 34 no 100.0 83.5 112.792 135.076 22.284 8 0 yes 4.346 40 40
2 98 PHE QB 60 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
2 98 PHE QD 18 no 100.0 100.0 37.435 37.453 0.018 16 6 no 0.163 0 0
2 98 PHE QE 59 no 100.0 100.0 19.866 19.870 0.004 4 0 no 0.101 0 0
2 102 LEU QB 58 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
2 102 LEU QD 81 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.064 0 0
2 104 LYS QB 4 no 100.0 99.5 2.226 2.238 0.011 22 0 no 0.112 0 0
2 107 SER QB 33 no 100.0 0.0 0.000 0.001 0.001 8 0 no 0.079 0 0
2 108 VAL QG 54 no 55.0 100.0 0.037 0.037 0.000 6 0 no 0.000 0 0
2 109 VAL QG 29 no 100.0 100.0 8.705 8.705 0.000 10 0 no 0.015 0 0
2 110 LYS QB 32 no 100.0 90.5 0.133 0.147 0.014 8 0 no 0.126 0 0
2 110 LYS QG 20 no 100.0 99.5 4.878 4.902 0.025 14 0 no 0.149 0 0
2 111 LYS QB 53 no 80.0 98.6 0.126 0.128 0.002 6 0 no 0.092 0 0
2 112 TYR QB 19 no 100.0 99.7 6.290 6.311 0.021 14 0 no 0.118 0 0
2 112 TYR QD 57 no 100.0 100.0 10.054 10.054 0.000 4 0 no 0.016 0 0
2 112 TYR QE 56 no 100.0 100.0 4.925 4.926 0.002 4 0 no 0.064 0 0
2 113 LEU QD 82 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 114 GLU QB 55 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
stop_
save_
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