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 |
|
|
639735 |
6gwx   |
34295 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_6gwx
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 56
_Stereo_assign_list.Swap_count 12
_Stereo_assign_list.Swap_percentage 21.4
_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 1.251
_Stereo_assign_list.Total_e_high_states 40.930
_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 PRO QD 33 no 100.0 100.0 0.404 0.404 0.000 8 6 no 0.000 0 0
1 2 PRO QG 32 no 75.0 92.9 0.001 0.001 0.000 8 6 no 0.085 0 0
1 3 PRO QB 10 yes 95.0 99.9 0.582 0.582 0.001 17 9 no 0.076 0 0
1 3 PRO QD 6 no 100.0 95.2 0.718 0.755 0.036 18 12 no 0.610 0 1
1 3 PRO QG 8 no 90.0 92.9 0.039 0.042 0.003 17 8 no 0.476 0 0
1 4 LYS QB 52 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 5 LYS QB 29 no 100.0 100.0 0.114 0.114 0.000 9 3 no 0.000 0 0
1 5 LYS QD 54 no 60.0 72.5 0.118 0.162 0.045 1 0 no 0.734 0 2
1 5 LYS QE 51 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 6 PRO QB 22 no 100.0 100.0 0.276 0.276 0.000 11 3 no 0.000 0 0
1 6 PRO QD 42 no 60.0 5.9 0.007 0.125 0.117 3 0 no 0.689 0 7
1 6 PRO QG 37 yes 100.0 97.7 0.619 0.633 0.015 6 5 no 0.525 0 1
1 7 LYS QB 45 yes 95.0 96.3 0.625 0.649 0.024 3 2 no 0.695 0 1
1 7 LYS QD 48 no 100.0 0.0 0.000 0.000 0.000 2 1 no 0.000 0 0
1 7 LYS QE 50 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 7 LYS QG 47 no 5.0 85.7 0.006 0.007 0.001 2 1 no 0.108 0 0
1 8 LYS QB 25 no 100.0 0.0 0.000 0.000 0.000 11 7 no 0.000 0 0
1 8 LYS QD 46 no 100.0 0.0 0.000 0.000 0.000 3 3 no 0.000 0 0
1 8 LYS QE 49 no 75.0 77.1 0.004 0.006 0.001 2 2 no 0.156 0 0
1 8 LYS QG 11 no 70.0 44.1 0.003 0.006 0.003 16 9 no 0.156 0 0
1 9 PRO QB 4 yes 80.0 34.9 0.151 0.434 0.283 19 13 no 0.547 0 1
1 9 PRO QD 14 yes 100.0 90.9 0.104 0.115 0.011 14 9 no 0.332 0 0
1 9 PRO QG 44 no 95.0 85.2 0.098 0.115 0.017 3 2 no 0.393 0 0
1 10 GLY QA 27 no 100.0 0.0 0.000 0.000 0.000 9 1 no 0.000 0 0
1 11 ASP QB 40 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 12 ASN QB 43 no 40.0 24.8 0.001 0.003 0.002 3 2 no 0.102 0 0
1 12 ASN QD 41 no 100.0 99.1 0.247 0.249 0.002 4 2 no 0.102 0 0
1 15 PRO QB 35 no 100.0 100.0 0.050 0.050 0.000 7 5 no 0.000 0 0
1 15 PRO QD 13 no 100.0 100.0 0.068 0.068 0.000 15 6 no 0.000 0 0
1 15 PRO QG 24 no 100.0 100.0 0.768 0.768 0.000 11 6 no 0.000 0 0
1 16 GLU QB 18 yes 75.0 87.7 0.416 0.475 0.059 13 8 no 0.338 0 0
1 16 GLU QG 26 no 50.0 13.1 0.001 0.007 0.006 10 5 no 0.252 0 0
1 17 LYS QB 20 no 100.0 100.0 0.017 0.017 0.000 12 6 no 0.203 0 0
1 17 LYS QG 17 no 10.0 26.1 0.002 0.007 0.005 13 8 no 0.322 0 0
1 18 LEU QB 3 yes 100.0 96.1 1.640 1.707 0.067 19 12 no 0.321 0 0
1 18 LEU QD 9 no 100.0 98.3 4.523 4.600 0.077 17 9 no 0.613 0 2
1 21 TYR QB 15 no 100.0 98.2 0.047 0.048 0.001 13 5 no 0.281 0 0
1 22 GLU QB 21 yes 100.0 100.0 0.743 0.743 0.000 11 3 no 0.000 0 0
1 22 GLU QG 31 no 100.0 99.4 0.726 0.730 0.004 8 3 no 0.287 0 0
1 23 LYS QB 30 yes 100.0 95.5 0.159 0.166 0.008 9 7 no 0.244 0 0
1 23 LYS QG 56 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0
1 24 GLU QB 5 yes 100.0 99.1 0.765 0.771 0.007 18 10 no 0.000 0 0
1 24 GLU QG 38 no 35.0 77.0 0.030 0.038 0.009 5 2 no 0.244 0 0
1 25 LEU QB 7 no 100.0 98.9 0.014 0.014 0.000 17 6 no 0.054 0 0
1 25 LEU QD 1 no 100.0 99.9 12.115 12.122 0.007 20 7 no 0.145 0 0
1 28 TYR QB 2 no 100.0 100.0 0.177 0.177 0.000 19 5 no 0.000 0 0
1 29 GLU QB 36 no 100.0 100.0 0.046 0.046 0.000 6 3 no 0.229 0 0
1 29 GLU QG 28 yes 100.0 99.5 0.128 0.129 0.001 9 2 no 0.078 0 0
1 30 LYS QB 39 no 100.0 0.0 0.000 0.000 0.000 5 3 no 0.000 0 0
1 30 LYS QE 55 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0
1 30 LYS QG 53 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 31 GLU QB 23 no 90.0 100.0 0.344 0.344 0.000 11 6 no 0.000 0 0
1 31 GLU QG 34 no 60.0 35.9 0.106 0.296 0.190 7 1 no 0.744 0 11
1 32 LEU QB 16 no 100.0 96.7 0.177 0.183 0.006 13 6 no 0.082 0 0
1 32 LEU QD 12 no 100.0 98.0 12.265 12.510 0.245 15 4 no 0.145 0 0
1 35 TYR QB 19 yes 100.0 100.0 0.236 0.236 0.000 12 4 no 0.000 0 0
stop_
save_
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