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 |
|
|
512771 |
2lat   |
17537 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2lat
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 42
_Stereo_assign_list.Swap_count 1
_Stereo_assign_list.Swap_percentage 2.4
_Stereo_assign_list.Deassign_count 1
_Stereo_assign_list.Deassign_percentage 2.4
_Stereo_assign_list.Model_count 20
_Stereo_assign_list.Total_e_low_states 4.222
_Stereo_assign_list.Total_e_high_states 72.146
_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 4 ASP QB 42 no 45.0 100.0 0.099 0.099 0.000 1 0 no 0.000 0 0
1 5 VAL QG 41 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 6 GLN QB 32 no 100.0 100.0 0.380 0.380 0.000 2 0 no 0.000 0 0
1 6 GLN QG 24 no 100.0 99.8 1.255 1.258 0.003 3 0 no 0.090 0 0
1 7 LEU QB 40 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 9 ILE QG 31 no 100.0 100.0 1.660 1.660 0.000 2 0 no 0.000 0 0
1 10 PHE QB 30 no 100.0 100.0 0.563 0.563 0.000 2 0 no 0.000 0 0
1 12 ASN QB 4 no 100.0 98.8 1.282 1.297 0.015 11 4 no 0.105 0 0
1 12 ASN QD 10 no 100.0 100.0 0.001 0.001 0.000 7 4 no 0.041 0 0
1 13 MET QB 23 no 45.0 98.6 0.090 0.091 0.001 3 0 no 0.157 0 0
1 13 MET QG 22 no 95.0 97.2 0.193 0.198 0.006 3 0 no 0.119 0 0
1 14 LEU QB 12 no 100.0 76.5 0.083 0.109 0.026 5 0 no 0.145 0 0
1 15 GLY QA 9 no 100.0 97.9 1.370 1.399 0.029 7 0 no 0.157 0 0
1 16 VAL QG 16 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 17 SER QB 21 no 100.0 100.0 0.410 0.410 0.000 3 0 no 0.000 0 0
1 18 LEU QB 29 no 100.0 99.7 0.375 0.376 0.001 2 0 no 0.046 0 0
1 19 PHE QB 7 no 100.0 69.7 0.047 0.068 0.021 8 3 no 0.129 0 0
1 19 PHE QD 1 yes 100.0 99.9 25.109 25.136 0.026 12 7 no 0.129 0 0
1 20 LEU QB 28 no 80.0 99.4 1.658 1.668 0.009 2 0 no 0.155 0 0
1 21 LEU QB 20 no 100.0 100.0 0.658 0.658 0.000 3 0 no 0.000 0 0
1 21 LEU QD 39 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 22 VAL QG 14 no 100.0 93.7 0.049 0.052 0.003 5 2 no 0.059 0 0
1 23 VAL QG 3 no 100.0 100.0 7.994 7.994 0.000 11 4 no 0.000 0 0
1 24 LEU QB 19 no 100.0 98.8 0.030 0.031 0.000 3 0 no 0.029 0 0
1 25 TYR QB 2 no 100.0 77.4 0.438 0.566 0.128 11 2 no 0.501 0 2
1 25 TYR QD 17 no 55.0 62.4 0.904 1.449 0.545 4 2 no 0.974 0 11
1 26 HIS QB 18 no 100.0 100.0 2.151 2.151 0.000 3 0 no 0.000 0 0
1 27 TYR QB 13 no 75.0 74.6 0.623 0.835 0.212 5 2 no 0.000 0 0
1 27 TYR QD 11 no 75.0 66.1 6.026 9.113 3.087 6 1 yes 2.380 10 25
1 28 VAL QG 25 no 100.0 100.0 1.108 1.108 0.000 3 1 no 0.000 0 0
1 31 ASN QB 8 no 100.0 94.7 0.076 0.081 0.004 8 4 no 0.101 0 0
1 31 ASN QD 5 no 100.0 99.9 0.764 0.765 0.001 9 4 no 0.040 0 0
1 32 ASN QB 6 no 100.0 99.0 8.913 9.002 0.089 8 2 no 0.456 0 0
1 32 ASN QD 33 no 100.0 100.0 0.195 0.195 0.000 2 2 no 0.009 0 0
1 34 LYS QB 38 no 100.0 100.0 0.981 0.981 0.000 1 0 no 0.024 0 0
1 34 LYS QD 37 no 90.0 100.0 1.303 1.303 0.000 1 0 no 0.030 0 0
1 34 LYS QG 27 no 100.0 44.9 0.005 0.011 0.006 2 0 no 0.193 0 0
1 35 LYS QB 15 no 100.0 99.0 0.551 0.557 0.006 4 0 no 0.082 0 0
1 35 LYS QD 36 no 5.0 94.6 0.008 0.009 0.000 1 0 no 0.099 0 0
1 35 LYS QG 35 no 95.0 99.8 0.192 0.193 0.000 1 0 no 0.092 0 0
1 36 GLN QB 26 no 75.0 99.3 0.291 0.293 0.002 2 0 no 0.057 0 0
1 36 GLN QG 34 no 30.0 99.0 0.087 0.088 0.001 1 0 no 0.090 0 0
stop_
save_
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