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 |
|
|
603147 |
2n94   |
26691 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2n94
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 47
_Stereo_assign_list.Swap_count 0
_Stereo_assign_list.Swap_percentage 0.0
_Stereo_assign_list.Deassign_count 5
_Stereo_assign_list.Deassign_percentage 10.6
_Stereo_assign_list.Model_count 20
_Stereo_assign_list.Total_e_low_states 3.417
_Stereo_assign_list.Total_e_high_states 132.267
_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 QB 40 no 95.0 99.5 2.190 2.201 0.011 3 2 no 0.473 0 0
1 4 MET QG 39 no 0.0 0.0 0.000 0.011 0.011 4 2 no 0.473 0 0
1 6 VAL QG 10 no 60.0 81.1 6.608 8.144 1.536 17 2 yes 1.641 10 26
1 7 LEU QB 20 no 100.0 99.9 1.968 1.970 0.001 11 5 no 0.097 0 0
1 7 LEU QD 5 no 90.0 95.9 21.909 22.851 0.942 27 5 yes 2.150 4 10
1 8 CYS QB 4 no 100.0 99.2 3.296 3.321 0.025 29 8 no 0.655 0 1
1 9 GLY QA 31 no 100.0 99.9 1.738 1.740 0.002 7 4 no 0.100 0 0
1 10 VAL QG 1 no 100.0 100.0 23.278 23.286 0.007 40 17 no 0.082 0 0
1 11 CYS QB 9 no 100.0 99.9 3.697 3.699 0.003 18 5 no 0.141 0 0
1 13 ILE QG 23 no 100.0 99.8 2.323 2.327 0.004 10 4 no 0.108 0 0
1 14 LYS QG 38 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 16 PHE QB 7 no 100.0 100.0 6.296 6.298 0.002 21 7 no 0.085 0 0
1 17 LYS QG 15 no 100.0 99.9 2.329 2.331 0.002 14 0 no 0.086 0 0
1 18 TYR QB 24 no 100.0 100.0 2.370 2.370 0.000 9 0 no 0.052 0 0
1 19 LYS QG 11 no 100.0 98.2 1.690 1.721 0.031 17 5 no 0.041 0 0
1 21 PRO QB 29 no 100.0 99.7 1.596 1.601 0.005 7 0 no 0.154 0 0
1 21 PRO QG 25 no 100.0 99.8 1.272 1.275 0.003 9 1 no 0.184 0 0
1 22 ARG QB 13 no 100.0 99.8 2.756 2.761 0.005 17 6 no 0.124 0 0
1 22 ARG QD 26 no 100.0 0.0 0.000 0.000 0.000 8 2 no 0.023 0 0
1 23 CYS QB 22 no 100.0 0.0 0.000 0.004 0.004 10 4 no 0.124 0 0
1 24 LEU QB 21 no 100.0 99.7 0.400 0.401 0.001 11 7 no 0.009 0 0
1 24 LEU QD 8 no 95.0 96.2 8.120 8.440 0.320 19 7 yes 1.880 2 4
1 25 VAL QG 2 no 100.0 99.9 9.307 9.316 0.008 31 6 no 0.134 0 0
1 26 GLN QB 14 no 100.0 100.0 1.599 1.600 0.000 16 5 no 0.040 0 0
1 26 GLN QG 16 no 100.0 100.0 2.703 2.704 0.001 13 2 no 0.087 0 0
1 28 CYS QB 6 no 100.0 99.7 4.297 4.309 0.012 21 6 no 0.176 0 0
1 29 SER QB 32 no 100.0 0.0 0.000 0.002 0.002 6 0 no 0.117 0 0
1 30 LEU QB 28 no 100.0 0.0 0.000 0.001 0.001 8 4 no 0.058 0 0
1 30 LEU QD 17 no 100.0 0.0 0.000 0.001 0.001 12 4 no 0.085 0 0
1 31 GLU QB 18 no 90.0 83.5 1.743 2.088 0.345 11 1 yes 1.101 2 9
1 31 GLU QG 46 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.005 0 0
1 32 CYS QB 3 no 100.0 98.5 7.414 7.529 0.114 30 8 yes 1.031 2 2
1 33 SER QB 45 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 34 LYS QG 37 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.062 0 0
1 35 LYS QB 12 no 100.0 99.9 2.268 2.270 0.002 17 6 no 0.121 0 0
1 35 LYS QG 44 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 36 HIS QB 27 no 100.0 100.0 2.161 2.161 0.000 8 4 no 0.015 0 0
1 37 LYS QG 43 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 39 ARG QD 42 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 39 ARG QG 36 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 40 ASP QB 35 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 41 ASN QB 30 no 100.0 99.0 0.553 0.559 0.005 7 2 no 0.117 0 0
1 41 ASN QD 47 no 100.0 0.0 0.000 0.001 0.001 2 2 no 0.074 0 0
1 42 CYS QB 34 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 43 SER QB 33 no 100.0 0.0 0.000 0.002 0.002 4 0 no 0.123 0 0
1 44 GLY QA 19 no 100.0 99.8 2.965 2.972 0.007 11 3 no 0.153 0 0
1 45 GLN QE 41 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
stop_
save_
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