NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | cing | stage | program | type | subtype | subsubtype |
|
|
377726 |
1gdf   |
cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_1gdf
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 87
_Stereo_assign_list.Swap_count 3
_Stereo_assign_list.Swap_percentage 3.4
_Stereo_assign_list.Deassign_count 0
_Stereo_assign_list.Deassign_percentage 0.0
_Stereo_assign_list.Model_count 1
_Stereo_assign_list.Total_e_low_states 1.576
_Stereo_assign_list.Total_e_high_states 189.972
_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 10 ASN QD 16 no 100.0 99.9 0.677 0.678 0.001 12 6 no 0.026 0 0
1 11 VAL QG 5 no 100.0 99.6 18.007 18.079 0.072 23 7 no 0.260 0 0
1 12 VAL QG 21 no 100.0 100.0 6.949 6.950 0.002 9 0 no 0.043 0 0
1 13 VAL QG 9 no 100.0 100.0 4.245 4.246 0.001 18 2 no 0.024 0 0
1 15 ARG QG 67 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 16 LEU QD 10 no 100.0 91.6 15.288 16.688 1.400 18 3 no 0.034 0 0
1 18 LEU QB 71 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 18 LEU QD 12 no 100.0 100.0 3.642 3.643 0.000 15 2 no 0.010 0 0
1 19 VAL QG 27 no 100.0 100.0 3.075 3.075 0.000 6 0 no 0.000 0 0
1 21 SER QB 47 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 27 LEU QB 78 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 27 LEU QD 31 no 100.0 100.0 4.301 4.301 0.000 5 2 no 0.000 0 0
1 28 GLU QG 66 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 29 LEU QD 6 no 100.0 100.0 1.080 1.080 0.000 22 2 no 0.000 0 0
1 30 ASP QB 41 no 100.0 100.0 0.081 0.081 0.000 4 0 no 0.000 0 0
1 31 LEU QD 11 no 100.0 100.0 5.115 5.116 0.001 18 6 no 0.024 0 0
1 35 LEU QD 13 no 100.0 100.0 0.365 0.365 0.000 15 4 no 0.000 0 0
1 38 PHE QB 46 no 100.0 100.0 0.089 0.089 0.000 3 0 no 0.000 0 0
1 38 PHE QE 87 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0
1 39 LYS QB 65 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 40 LYS QB 64 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 42 SER QB 19 no 100.0 0.0 0.000 0.001 0.001 10 4 no 0.031 0 0
1 43 PHE QB 45 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 43 PHE QE 86 yes 100.0 100.0 1.398 1.398 0.000 1 1 no 0.000 0 0
1 44 VAL QG 18 no 100.0 100.0 4.632 4.632 0.000 10 0 no 0.000 0 0
1 45 LEU QD 4 no 100.0 100.0 2.703 2.704 0.001 23 6 no 0.027 0 0
1 46 LYS QB 43 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
1 48 GLY QA 40 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 49 VAL QG 3 no 100.0 99.9 4.146 4.149 0.003 24 4 no 0.048 0 0
1 50 GLU QB 63 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 51 TYR QB 70 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 51 TYR QD 85 no 100.0 100.0 0.788 0.788 0.000 1 1 no 0.000 0 0
1 51 TYR QE 84 no 100.0 100.0 1.566 1.566 0.000 1 1 no 0.000 0 0
1 52 ARG QD 69 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.009 0 0
1 57 PHE QB 62 no 100.0 100.0 0.046 0.046 0.000 2 0 no 0.000 0 0
1 57 PHE QD 77 no 100.0 100.0 0.016 0.016 0.000 1 0 no 0.000 0 0
1 57 PHE QE 83 no 100.0 100.0 0.001 0.001 0.000 1 1 no 0.000 0 0
1 59 VAL QG 2 no 100.0 100.0 8.517 8.517 0.001 31 9 no 0.026 0 0
1 60 ASN QB 61 no 100.0 0.0 0.000 0.046 0.046 2 0 no 0.202 0 0
1 64 VAL QG 7 no 100.0 100.0 9.919 9.919 0.000 19 5 no 0.000 0 0
1 65 SER QB 39 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 66 GLY QA 44 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 67 MET QB 60 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 67 MET QG 59 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 68 LYS QG 38 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 69 TYR QB 82 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0
1 69 TYR QD 76 no 100.0 100.0 12.102 12.103 0.001 1 0 no 0.033 0 0
1 69 TYR QE 68 no 100.0 100.0 18.777 18.777 0.000 2 2 no 0.021 0 0
1 71 GLN QE 30 no 100.0 0.0 0.000 0.000 0.000 5 0 no 0.000 0 0
1 71 GLN QG 58 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 72 HIS QB 57 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 74 TYR QE 75 no 100.0 100.0 6.350 6.350 0.000 1 0 no 0.000 0 0
1 75 ARG QD 37 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 84 ASP QB 56 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 85 TYR QB 48 no 100.0 100.0 2.801 2.802 0.001 3 1 no 0.031 0 0
1 85 TYR QE 74 yes 100.0 100.0 4.222 4.222 0.000 1 0 no 0.000 0 0
1 87 VAL QG 1 no 100.0 100.0 17.273 17.273 0.000 33 1 no 0.010 0 0
1 89 SER QB 55 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 90 TYR QB 22 no 100.0 100.0 0.767 0.767 0.000 8 4 no 0.004 0 0
1 90 TYR QE 73 yes 100.0 100.0 8.102 8.102 0.000 1 0 no 0.000 0 0
1 92 PRO QD 36 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 96 GLU QB 35 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 97 TYR QE 81 no 100.0 100.0 0.431 0.431 0.000 1 1 no 0.000 0 0
1 99 PHE QB 54 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 99 PHE QE 80 no 100.0 100.0 0.001 0.001 0.000 1 1 no 0.031 0 0
1 100 LEU QD 25 no 100.0 100.0 7.930 7.930 0.000 7 2 no 0.009 0 0
1 102 PRO QD 34 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 105 GLU QB 53 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 107 PRO QD 26 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 111 LEU QD 29 no 100.0 100.0 0.213 0.213 0.000 5 0 no 0.001 0 0
1 113 ARG QB 52 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 113 ARG QD 33 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.007 0 0
1 115 SER QB 17 no 100.0 100.0 0.000 0.000 0.000 11 4 no 0.000 0 0
1 116 TYR QB 24 no 100.0 99.7 0.375 0.376 0.001 7 1 no 0.035 0 0
1 116 TYR QD 72 no 100.0 100.0 5.995 5.995 0.000 1 0 no 0.000 0 0
1 117 ASN QD 51 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 118 ILE QG 15 no 100.0 100.0 0.008 0.008 0.000 13 0 no 0.088 0 0
1 120 SER QB 42 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.021 0 0
1 122 PHE QE 79 no 100.0 100.0 0.068 0.068 0.000 1 1 no 0.260 0 0
1 124 ASP QB 20 no 100.0 99.9 0.364 0.365 0.000 9 0 no 0.021 0 0
1 125 ASP QB 28 no 100.0 0.0 0.000 0.043 0.043 6 4 no 0.193 0 0
1 131 LEU QD 14 no 100.0 100.0 2.388 2.388 0.000 14 3 no 0.000 0 0
1 133 TRP QB 50 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 135 TRP QB 49 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 136 ASN QB 23 no 100.0 0.0 0.000 0.000 0.000 8 8 no 0.008 0 0
1 137 LEU QD 8 no 100.0 100.0 3.580 3.580 0.000 19 7 no 0.017 0 0
1 139 ILE QG 32 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
stop_
save_
Contact the webmaster for help, if required. Thursday, May 16, 2024 8:51:06 PM GMT (wattos1)