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 |
|
|
434430 |
2jx5   |
15547 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2jx5
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 57
_Stereo_assign_list.Swap_count 1
_Stereo_assign_list.Swap_percentage 1.8
_Stereo_assign_list.Deassign_count 0
_Stereo_assign_list.Deassign_percentage 0.0
_Stereo_assign_list.Model_count 10
_Stereo_assign_list.Total_e_low_states 1.756
_Stereo_assign_list.Total_e_high_states 55.044
_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 MET QG 13 no 80.0 88.9 0.219 0.246 0.027 9 0 no 0.284 0 0
1 2 LEU QB 9 no 100.0 98.9 0.148 0.149 0.002 11 3 no 0.058 0 0
1 2 LEU QD 44 no 100.0 100.0 1.628 1.629 0.001 5 3 no 0.063 0 0
1 3 VAL QG 32 no 100.0 98.9 0.452 0.457 0.005 7 2 no 0.098 0 0
1 4 ILE QG 12 no 100.0 81.1 0.045 0.056 0.011 9 0 no 0.150 0 0
1 5 VAL QG 3 no 100.0 99.8 9.126 9.144 0.019 13 3 no 0.116 0 0
1 6 ARG QB 34 no 100.0 98.6 0.126 0.128 0.002 6 0 no 0.098 0 0
1 7 LEU QB 7 no 30.0 97.4 0.014 0.014 0.000 12 1 no 0.060 0 0
1 7 LEU QD 51 no 100.0 99.8 0.280 0.281 0.000 4 1 no 0.043 0 0
1 8 GLN QB 24 no 100.0 72.7 0.094 0.130 0.035 8 0 no 0.194 0 0
1 12 LEU QB 17 no 90.0 79.3 0.114 0.143 0.030 9 3 no 0.200 0 0
1 12 LEU QD 52 no 100.0 84.4 0.169 0.200 0.031 4 3 no 0.200 0 0
1 13 PRO QB 50 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 13 PRO QD 43 no 100.0 100.0 0.034 0.034 0.000 5 3 no 0.184 0 0
1 13 PRO QG 57 no 100.0 100.0 0.034 0.034 0.000 3 3 no 0.184 0 0
1 15 GLU QB 49 no 100.0 27.8 0.013 0.046 0.033 4 0 no 0.187 0 0
1 15 GLU QG 23 no 90.0 100.0 0.009 0.009 0.000 8 0 no 0.000 0 0
1 16 LEU QD 36 no 90.0 97.2 0.002 0.002 0.000 6 2 no 0.083 0 0
1 17 PRO QB 16 no 100.0 89.1 0.438 0.491 0.054 9 3 no 0.214 0 0
1 17 PRO QD 5 no 100.0 62.3 0.207 0.333 0.125 13 5 no 0.285 0 0
1 19 GLY QA 55 no 100.0 100.0 0.001 0.001 0.000 3 0 no 0.070 0 0
1 21 ARG QB 22 no 90.0 19.6 0.048 0.246 0.198 8 0 no 0.394 0 0
1 24 GLN QB 14 no 90.0 99.9 0.058 0.058 0.000 9 1 no 0.015 0 0
1 24 GLN QG 56 no 100.0 100.0 0.436 0.436 0.000 3 1 no 0.000 0 0
1 25 LEU QB 10 no 100.0 0.0 0.000 0.000 0.000 10 3 no 0.000 0 0
1 25 LEU QD 1 no 100.0 98.5 7.094 7.204 0.110 17 8 no 0.279 0 0
1 28 LEU QD 42 no 100.0 96.3 1.563 1.624 0.061 5 1 no 0.215 0 0
1 29 LEU QD 2 no 100.0 99.9 9.245 9.253 0.008 15 2 no 0.117 0 0
1 33 GLY QA 48 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 34 MET QB 31 no 80.0 84.4 0.033 0.040 0.006 7 0 no 0.217 0 0
1 36 PHE QB 21 no 100.0 99.9 0.279 0.280 0.000 8 0 no 0.032 0 0
1 37 SER QB 20 no 70.0 38.5 0.001 0.001 0.001 8 0 no 0.114 0 0
1 38 LEU QB 27 no 100.0 100.0 0.000 0.000 0.000 8 4 no 0.014 0 0
1 38 LEU QD 4 no 100.0 97.7 1.437 1.471 0.034 13 5 no 0.238 0 0
1 41 GLN QB 25 no 100.0 85.6 0.278 0.325 0.047 8 2 no 0.211 0 0
1 41 GLN QG 35 no 100.0 94.7 0.470 0.497 0.026 6 2 no 0.116 0 0
1 42 GLY QA 54 no 60.0 94.8 0.003 0.004 0.000 3 0 no 0.043 0 0
1 43 ARG QG 30 no 100.0 99.6 0.522 0.525 0.002 7 0 no 0.085 0 0
1 44 VAL QG 41 no 100.0 99.5 0.379 0.381 0.002 5 0 no 0.121 0 0
1 45 LEU QD 6 no 100.0 84.4 1.364 1.616 0.252 12 0 no 0.398 0 0
1 46 SER QB 8 no 100.0 41.5 0.157 0.378 0.221 11 0 no 0.535 0 2
1 50 GLU QB 53 no 80.0 91.4 0.171 0.187 0.016 3 0 no 0.386 0 0
1 51 LEU QD 47 no 80.0 99.5 2.789 2.802 0.013 4 0 no 0.188 0 0
1 52 ASN QB 26 no 100.0 64.4 0.070 0.109 0.039 8 4 no 0.198 0 0
1 52 ASN QD 38 no 100.0 100.0 0.054 0.054 0.000 6 4 no 0.198 0 0
1 53 ASP QB 19 no 30.0 24.3 0.012 0.051 0.039 8 0 no 0.621 0 1
1 55 MET QB 46 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 55 MET QG 40 no 60.0 89.1 0.338 0.379 0.041 5 0 no 0.359 0 0
1 56 VAL QG 11 no 100.0 99.9 4.734 4.737 0.003 9 0 no 0.085 0 0
1 60 PHE QB 29 no 100.0 77.5 0.123 0.159 0.036 7 0 no 0.204 0 0
1 61 VAL QG 28 no 100.0 98.2 6.838 6.967 0.128 7 0 no 0.297 0 0
1 62 PRO QB 33 no 100.0 86.6 0.290 0.335 0.045 7 3 no 0.171 0 0
1 62 PRO QD 18 yes 100.0 96.3 0.142 0.147 0.005 9 7 no 0.074 0 0
1 62 PRO QG 45 no 100.0 99.5 0.012 0.012 0.000 5 4 no 0.008 0 0
1 68 LEU QB 15 no 100.0 91.3 0.412 0.451 0.039 9 3 no 0.150 0 0
1 68 LEU QD 37 no 100.0 99.2 0.780 0.786 0.006 6 3 no 0.081 0 0
1 69 GLU QG 39 no 20.0 100.0 0.003 0.003 0.000 5 0 no 0.003 0 0
stop_
save_
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