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 |
|
|
645164 |
6nk9   |
30555 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_6nk9
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 31
_Stereo_assign_list.Swap_count 10
_Stereo_assign_list.Swap_percentage 32.3
_Stereo_assign_list.Deassign_count 4
_Stereo_assign_list.Deassign_percentage 12.9
_Stereo_assign_list.Model_count 10
_Stereo_assign_list.Total_e_low_states 11.243
_Stereo_assign_list.Total_e_high_states 46.272
_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 1 CYS QB 11 yes 90.0 98.4 0.929 0.944 0.015 8 1 no 0.158 0 0
1 2 GLY QA 8 no 100.0 99.4 3.751 3.772 0.021 11 2 no 0.180 0 0
1 3 GLY QA 10 no 90.0 82.1 0.503 0.612 0.110 9 4 no 0.224 0 0
1 5 GLY QA 13 yes 100.0 58.8 0.406 0.690 0.285 8 2 yes 1.176 2 2
1 7 LYS QB 26 no 80.0 71.8 0.327 0.455 0.128 3 0 no 0.659 0 2
1 7 LYS QG 25 yes 80.0 78.2 0.797 1.019 0.222 3 0 yes 1.099 1 2
1 8 CYS QB 4 no 100.0 52.6 0.950 1.806 0.857 17 4 yes 1.343 4 8
1 9 SER QB 24 no 80.0 46.6 0.059 0.127 0.068 3 0 no 0.799 0 2
1 11 LYS QB 5 yes 100.0 66.6 5.292 7.951 2.659 13 5 no 0.117 0 0
1 11 LYS QD 19 no 100.0 99.5 0.006 0.006 0.000 6 4 no 0.181 0 0
1 11 LYS QG 29 yes 100.0 100.0 1.074 1.074 0.000 2 1 no 0.000 0 0
1 13 ASP QB 27 no 40.0 19.4 0.166 0.857 0.690 3 2 no 0.617 0 4
1 14 CYS QB 6 yes 100.0 97.9 3.485 3.560 0.075 13 6 no 0.180 0 0
1 15 CYS QB 12 yes 90.0 10.0 0.169 1.685 1.516 8 2 no 0.134 0 0
1 17 GLY QA 23 yes 100.0 99.8 0.555 0.556 0.001 3 0 no 0.076 0 0
1 18 LEU QB 2 no 100.0 90.8 1.980 2.179 0.199 21 9 no 0.080 0 0
1 18 LEU QD 1 no 80.0 72.2 10.142 14.046 3.904 30 12 yes 2.334 9 15
1 19 TRP QB 18 no 90.0 88.9 0.218 0.245 0.027 6 0 no 0.434 0 0
1 20 CYS QB 7 no 100.0 99.9 0.365 0.365 0.000 12 2 no 0.047 0 0
1 21 SER QB 9 yes 90.0 98.8 0.155 0.157 0.002 10 1 no 0.136 0 0
1 23 SER QB 28 no 40.0 22.1 0.032 0.146 0.114 2 1 no 0.607 0 4
1 24 GLY QA 17 no 60.0 99.8 0.010 0.010 0.000 6 0 no 0.013 0 0
1 25 HIS QB 14 no 80.0 86.1 1.838 2.135 0.297 7 3 no 0.225 0 0
1 26 CYS QB 3 no 100.0 99.8 1.515 1.519 0.004 18 4 no 0.066 0 0
1 27 TYR QB 20 yes 100.0 100.0 0.248 0.248 0.000 5 0 no 0.000 0 0
1 28 HIS QB 22 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 29 ARG QB 21 no 100.0 0.0 0.000 0.000 0.000 5 1 no 0.000 0 0
1 29 ARG QD 31 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0
1 30 ARG QB 16 no 60.0 55.2 0.057 0.104 0.046 6 0 no 0.690 0 2
1 30 ARG QG 30 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 31 TYR QB 15 no 50.0 20.1 0.001 0.003 0.002 6 0 no 0.070 0 0
stop_
save_
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