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 |
|
|
599125 |
2nay   |
25954 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2nay
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 26
_Stereo_assign_list.Swap_count 12
_Stereo_assign_list.Swap_percentage 46.2
_Stereo_assign_list.Deassign_count 10
_Stereo_assign_list.Deassign_percentage 38.5
_Stereo_assign_list.Model_count 20
_Stereo_assign_list.Total_e_low_states 38.216
_Stereo_assign_list.Total_e_high_states 76.726
_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 GLY QA 24 no 60.0 18.8 1.939 10.290 8.351 3 1 yes 3.228 20 20
1 2 CYS QB 3 yes 95.0 35.6 0.597 1.677 1.081 13 7 yes 1.380 2 9
1 3 CYS QB 17 yes 85.0 64.2 6.275 9.770 3.495 4 1 yes 1.952 18 23
1 4 SER QB 16 no 25.0 99.2 0.149 0.150 0.001 4 0 no 0.135 0 0
1 5 ASN QB 13 no 100.0 97.4 2.384 2.448 0.064 5 1 no 0.160 0 0
1 5 ASN QD 26 no 95.0 94.8 0.593 0.625 0.032 1 0 no 0.460 0 0
1 6 PRO QB 8 yes 100.0 35.9 4.739 13.220 8.480 8 4 yes 3.813 20 20
1 6 PRO QD 4 yes 100.0 87.7 0.242 0.276 0.034 11 7 no 0.400 0 0
1 6 PRO QG 20 yes 100.0 99.9 0.297 0.298 0.000 4 2 no 0.040 0 0
1 8 CYS QB 2 no 100.0 3.3 0.098 3.027 2.928 13 5 yes 1.635 6 8
1 9 ILE QG 9 yes 100.0 99.4 3.654 3.676 0.022 7 0 no 0.262 0 0
1 10 LEU QB 6 yes 75.0 78.8 0.208 0.263 0.056 9 1 no 0.513 0 4
1 10 LEU QD 23 no 80.0 64.0 0.111 0.174 0.063 3 1 no 0.513 0 4
1 11 ASN QB 5 no 80.0 85.1 2.103 2.470 0.367 10 5 yes 1.079 1 2
1 11 ASN QD 25 no 100.0 99.9 1.254 1.256 0.002 3 2 no 0.108 0 0
1 12 ASN QB 22 no 75.0 71.6 0.093 0.130 0.037 3 1 no 0.657 0 3
1 12 ASN QD 14 yes 100.0 86.7 0.582 0.672 0.090 5 3 no 0.409 0 0
1 13 PRO QB 7 no 95.0 76.5 0.086 0.113 0.026 9 3 no 0.325 0 0
1 13 PRO QD 1 no 25.0 17.8 0.144 0.805 0.661 14 7 yes 1.294 2 4
1 13 PRO QG 19 yes 95.0 94.5 1.105 1.169 0.064 4 2 no 0.835 0 1
1 14 ASN QB 21 no 95.0 99.9 0.089 0.089 0.000 3 1 no 0.619 0 4
1 14 ASN QD 12 yes 75.0 31.3 4.981 15.900 10.920 6 5 yes 2.531 21 30
1 15 GLN QB 18 yes 100.0 99.2 2.144 2.162 0.018 4 2 no 0.220 0 0
1 15 GLN QE 11 yes 100.0 98.7 3.762 3.811 0.049 6 3 no 0.403 0 0
1 15 GLN QG 10 no 90.0 28.0 0.412 1.471 1.058 6 2 yes 1.006 1 37
1 16 CYS QB 15 no 50.0 59.7 0.470 0.787 0.317 4 0 yes 1.281 4 5
stop_
save_
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