NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
630385 |
5zr0   |
36181 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_5zr0
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 45
_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 0.120
_Stereo_assign_list.Total_e_high_states 35.118
_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 4 GLU QB 43 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 8 ASN QB 42 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 19 PRO QD 45 no 100.0 100.0 0.000 0.000 0.000 1 0 no 0.009 0 0
1 24 ASN QB 41 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.111 0 0
1 26 ASP QB 40 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 44 TRP QB 13 no 80.0 70.8 0.043 0.061 0.018 9 0 no 0.346 0 0
1 51 VAL QG 1 no 100.0 100.0 17.702 17.703 0.002 31 3 no 0.099 0 0
1 52 GLU QB 8 no 70.0 94.6 0.161 0.170 0.009 12 0 no 0.202 0 0
1 52 GLU QG 17 no 50.0 51.5 0.014 0.027 0.013 8 2 no 0.271 0 0
1 57 VAL QG 6 no 100.0 99.9 3.456 3.460 0.004 13 1 no 0.151 0 0
1 60 ASP QB 4 no 60.0 90.1 0.121 0.135 0.013 14 2 no 0.192 0 0
1 63 GLY QA 32 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 64 SER QB 23 no 0.0 0.0 0.000 0.002 0.002 6 0 no 0.105 0 0
1 65 VAL QG 12 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.000 0 0
1 66 ASP QB 39 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 67 GLY QA 44 no 100.0 100.0 0.000 0.000 0.000 1 0 no 0.057 0 0
1 68 GLU QB 38 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 68 GLU QG 22 no 100.0 100.0 0.008 0.008 0.000 6 0 no 0.199 0 0
1 70 PHE QB 25 no 100.0 100.0 0.004 0.004 0.000 5 0 no 0.141 0 0
1 74 LYS QB 21 no 45.0 95.1 0.027 0.029 0.001 6 0 no 0.081 0 0
1 76 SER QB 16 no 100.0 0.0 0.000 0.000 0.000 8 2 no 0.000 0 0
1 78 PHE QB 9 no 100.0 95.0 0.036 0.038 0.002 12 1 no 0.117 0 0
1 79 VAL QG 10 no 100.0 99.8 4.718 4.726 0.008 11 0 no 0.159 0 0
1 80 LEU QB 33 no 100.0 99.9 1.257 1.257 0.001 3 1 no 0.117 0 0
1 84 GLN QG 11 no 70.0 27.8 0.002 0.009 0.006 10 0 no 0.156 0 0
1 99 LYS QB 29 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 102 GLU QB 31 no 100.0 100.0 0.009 0.009 0.000 3 0 no 0.182 0 0
1 102 GLU QG 28 no 85.0 93.8 0.017 0.018 0.001 4 0 no 0.092 0 0
1 103 GLU QG 7 no 100.0 100.0 0.022 0.022 0.000 12 0 no 0.246 0 0
1 104 PHE QB 30 no 100.0 100.0 0.008 0.008 0.000 3 0 no 0.136 0 0
1 107 ASP QB 37 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 108 VAL QG 2 no 100.0 100.0 6.650 6.652 0.002 26 1 no 0.164 0 0
1 111 PRO QG 15 no 100.0 0.0 0.000 0.001 0.001 8 0 no 0.139 0 0
1 117 GLU QB 24 no 35.0 99.1 0.008 0.008 0.000 5 0 no 0.038 0 0
1 119 LEU QD 3 no 95.0 99.5 0.389 0.391 0.002 17 0 no 0.143 0 0
1 122 LYS QD 20 no 100.0 0.0 0.000 0.005 0.005 6 0 no 0.213 0 0
1 122 LYS QG 36 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 126 PHE QB 14 no 65.0 84.6 0.027 0.032 0.005 9 1 no 0.184 0 0
1 129 ASN QB 27 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 131 LYS QB 5 no 80.0 94.8 0.319 0.336 0.018 13 0 no 0.292 0 0
1 133 VAL QG 35 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 136 ARG QB 19 no 100.0 0.0 0.000 0.005 0.005 6 0 no 0.225 0 0
1 138 LEU QD 34 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 139 PRO QD 18 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 141 LEU QD 26 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. Sunday, April 28, 2024 7:17:03 PM GMT (wattos1)