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 |
|
|
583404 |
2mgt   |
19602 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2mgt
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 32
_Stereo_assign_list.Swap_count 9
_Stereo_assign_list.Swap_percentage 28.1
_Stereo_assign_list.Deassign_count 7
_Stereo_assign_list.Deassign_percentage 21.9
_Stereo_assign_list.Model_count 20
_Stereo_assign_list.Total_e_low_states 4.510
_Stereo_assign_list.Total_e_high_states 26.809
_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 2 ASP QB 12 yes 100.0 95.5 0.826 0.865 0.039 8 0 no 0.609 0 1
1 4 GLU QG 2 no 90.0 85.7 1.742 2.033 0.292 12 0 yes 1.343 2 3
1 6 ARG QB 18 no 100.0 95.8 0.987 1.031 0.044 6 0 no 0.288 0 0
1 6 ARG QG 20 no 75.0 18.3 0.005 0.025 0.021 5 0 no 0.583 0 1
1 7 ARG QB 10 no 60.0 28.2 0.364 1.291 0.927 9 0 yes 0.997 0 20
1 7 ARG QG 9 no 100.0 97.6 2.310 2.368 0.058 9 0 no 0.338 0 0
1 9 SER QB 26 no 100.0 99.7 1.065 1.068 0.004 4 0 no 0.177 0 0
1 11 TYR QB 4 yes 100.0 93.7 1.961 2.094 0.133 10 0 no 0.456 0 0
1 12 GLU QB 16 yes 95.0 48.0 0.493 1.027 0.534 7 0 yes 1.039 1 20
1 13 VAL QG 8 no 100.0 91.6 0.213 0.232 0.019 9 0 no 0.188 0 0
1 14 HIS QB 32 no 35.0 100.0 0.002 0.002 0.000 1 0 no 0.000 0 0
1 15 HIS QB 25 no 85.0 85.2 0.019 0.023 0.003 4 0 no 0.260 0 0
1 16 GLN QB 15 no 55.0 19.7 0.049 0.249 0.200 7 0 yes 0.601 0 12
1 16 GLN QE 31 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 17 LYS QB 24 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 17 LYS QG 28 yes 90.0 99.7 0.202 0.203 0.001 3 0 no 0.112 0 0
2 2 ASP QB 11 yes 95.0 93.3 1.373 1.472 0.099 8 0 no 0.714 0 2
2 4 GLU QG 1 no 90.0 83.8 1.670 1.992 0.322 12 0 yes 1.281 2 5
2 6 ARG QB 17 no 95.0 93.7 0.647 0.691 0.044 6 0 no 0.350 0 0
2 6 ARG QG 19 no 90.0 47.7 0.064 0.134 0.070 5 0 no 0.607 0 8
2 7 ARG QB 7 no 90.0 41.6 0.642 1.542 0.900 9 0 yes 1.006 1 20
2 7 ARG QG 6 no 100.0 97.7 3.000 3.072 0.072 9 0 no 0.405 0 0
2 9 SER QB 23 no 100.0 99.9 1.133 1.134 0.001 4 0 no 0.097 0 0
2 11 TYR QB 3 yes 100.0 92.3 1.978 2.143 0.165 10 0 no 0.483 0 0
2 12 GLU QB 14 yes 100.0 66.4 0.738 1.112 0.374 7 0 yes 0.714 0 15
2 13 VAL QG 5 no 100.0 82.2 0.131 0.160 0.028 9 0 no 0.274 0 0
2 14 HIS QB 30 no 70.0 97.1 0.004 0.004 0.000 1 0 no 0.048 0 0
2 15 HIS QB 22 no 55.0 77.7 0.066 0.085 0.019 4 0 no 0.449 0 0
2 16 GLN QB 13 yes 80.0 73.9 0.394 0.533 0.139 7 0 no 0.523 0 3
2 16 GLN QE 29 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
2 17 LYS QB 21 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
2 17 LYS QG 27 yes 90.0 98.5 0.221 0.225 0.003 3 0 no 0.227 0 0
stop_
save_
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