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 |
|
|
409560 |
1znu   |
6627 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_1znu
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 29
_Stereo_assign_list.Swap_count 4
_Stereo_assign_list.Swap_percentage 13.8
_Stereo_assign_list.Deassign_count 15
_Stereo_assign_list.Deassign_percentage 51.7
_Stereo_assign_list.Model_count 20
_Stereo_assign_list.Total_e_low_states 197.753
_Stereo_assign_list.Total_e_high_states 338.118
_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 1 CYS QB 1 no 100.0 43.7 8.139 18.616 10.477 18 8 yes 2.582 69 89
1 2 GLY QA 27 no 100.0 100.0 0.330 0.330 0.000 2 0 no 0.000 0 0
1 3 GLU QB 5 yes 90.0 13.7 1.700 12.365 10.665 14 11 yes 2.002 28 51
1 3 GLU QG 12 no 70.0 2.3 1.154 50.262 49.107 10 2 yes 5.922 98 99
1 5 CYS QB 3 no 100.0 62.9 3.538 5.622 2.084 14 0 yes 1.195 25 40
1 6 VAL QG 4 no 100.0 95.9 10.991 11.463 0.472 14 2 yes 0.744 0 20
1 7 GLY QA 24 no 100.0 100.0 0.028 0.028 0.000 4 0 no 0.000 0 0
1 8 GLY QA 23 no 100.0 75.2 6.707 8.918 2.211 4 0 yes 1.663 20 20
1 10 CYS QB 10 no 100.0 99.9 3.348 3.353 0.004 11 3 no 0.096 0 0
1 11 ASN QD 15 yes 75.0 22.4 15.300 68.171 52.872 8 2 yes 4.716 130 138
1 13 PRO QB 29 no 100.0 100.0 0.005 0.005 0.000 1 0 no 0.100 0 0
1 13 PRO QD 22 no 5.0 100.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 13 PRO QG 26 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 14 GLY QA 20 no 100.0 99.9 1.749 1.752 0.003 5 0 no 0.067 0 0
1 15 CYS QB 8 no 100.0 67.8 6.376 9.411 3.035 12 3 yes 1.888 20 39
1 17 CYS QB 21 no 100.0 100.0 0.131 0.131 0.000 4 0 no 0.000 0 0
1 18 SER QB 6 no 80.0 24.6 7.668 31.117 23.449 13 0 yes 4.080 86 106
1 20 PRO QB 18 no 100.0 88.9 0.020 0.022 0.002 6 2 no 0.061 0 0
1 20 PRO QD 17 no 100.0 100.0 2.206 2.206 0.000 6 0 no 0.000 0 0
1 22 CYS QB 7 yes 90.0 26.7 1.942 7.268 5.326 13 5 yes 2.484 22 46
1 24 ARG QG 9 yes 80.0 26.8 1.341 5.009 3.668 12 7 yes 3.031 21 30
1 25 ASN QB 14 no 65.0 18.8 1.656 8.815 7.159 10 10 yes 2.128 37 68
1 25 ASN QD 16 no 100.0 27.2 4.986 18.337 13.351 8 7 yes 3.056 59 61
1 26 GLY QA 25 no 100.0 100.0 0.080 0.080 0.000 2 0 no 0.296 0 0
1 27 LEU QB 13 no 100.0 79.4 17.989 22.654 4.665 10 8 yes 2.275 21 40
1 27 LEU QD 11 no 100.0 79.3 35.239 44.433 9.194 11 6 yes 3.210 38 38
1 28 PRO QB 28 no 100.0 100.0 0.825 0.825 0.000 2 1 no 0.019 0 0
1 28 PRO QD 19 no 100.0 99.6 0.616 0.618 0.003 6 4 no 0.000 0 0
1 29 VAL QG 2 no 100.0 99.9 6.301 6.305 0.004 16 5 no 0.278 0 0
stop_
save_
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