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 |
|
|
619563 |
5m9z   |
34061 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_5m9z
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 57
_Stereo_assign_list.Swap_count 0
_Stereo_assign_list.Swap_percentage 0.0
_Stereo_assign_list.Deassign_count 2
_Stereo_assign_list.Deassign_percentage 3.5
_Stereo_assign_list.Model_count 15
_Stereo_assign_list.Total_e_low_states 1.032
_Stereo_assign_list.Total_e_high_states 53.662
_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 21 TYR QB 20 no 86.7 68.3 0.013 0.020 0.006 16 1 no 0.238 0 0
1 22 VAL QG 49 no 66.7 100.0 0.045 0.045 0.000 2 0 no 0.000 0 0
1 23 VAL QG 23 no 100.0 99.9 0.272 0.272 0.000 15 6 no 0.041 0 0
1 24 VAL QG 1 no 100.0 100.0 13.370 13.371 0.001 60 22 no 0.088 0 0
1 25 PRO QB 53 no 100.0 8.9 0.000 0.000 0.000 2 2 no 0.036 0 0
1 25 PRO QD 4 no 73.3 29.4 0.006 0.022 0.015 27 16 no 0.172 0 0
1 25 PRO QG 13 no 100.0 98.6 0.337 0.342 0.005 21 15 no 0.217 0 0
1 28 SER QB 57 no 53.3 94.3 0.063 0.067 0.004 1 1 no 0.217 0 0
1 30 ASP QB 48 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 31 MET QB 15 no 66.7 0.7 0.000 0.004 0.004 19 5 no 0.162 0 0
1 31 MET QG 36 no 40.0 31.9 0.038 0.118 0.080 6 2 no 0.531 0 2
1 34 LYS QE 52 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 34 LYS QG 47 no 73.3 99.2 0.392 0.395 0.003 2 0 no 0.106 0 0
1 35 CYS QB 10 no 100.0 100.0 1.246 1.246 0.000 22 4 no 0.000 0 0
1 36 PRO QB 12 no 100.0 0.0 0.000 0.003 0.003 21 12 no 0.112 0 0
1 36 PRO QD 5 no 73.3 29.8 0.001 0.003 0.002 25 10 no 0.142 0 0
1 36 PRO QG 22 no 66.7 64.5 0.008 0.013 0.005 16 9 no 0.144 0 0
1 37 ILE QG 28 no 53.3 91.0 0.019 0.021 0.002 10 4 no 0.169 0 0
1 38 CYS QB 25 no 93.3 100.0 0.119 0.119 0.000 12 5 no 0.000 0 0
1 39 LYS QB 41 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
1 39 LYS QD 46 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 39 LYS QG 42 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 40 GLU QB 39 no 93.3 15.6 0.000 0.001 0.000 6 5 no 0.063 0 0
1 40 GLU QG 50 no 100.0 0.0 0.000 0.000 0.000 2 1 no 0.000 0 0
1 42 VAL QG 2 no 100.0 99.9 10.837 10.845 0.008 46 13 no 0.203 0 0
1 44 GLY QA 17 no 100.0 99.8 1.576 1.580 0.004 18 3 no 0.162 0 0
1 45 VAL QG 27 no 60.0 100.0 0.024 0.024 0.000 10 4 no 0.000 0 0
1 46 TYR QB 9 no 100.0 99.9 0.572 0.573 0.001 22 2 no 0.077 0 0
1 47 ASP QB 14 no 100.0 99.5 1.195 1.201 0.005 20 15 no 0.167 0 0
1 48 GLU QB 31 no 100.0 0.0 0.000 0.000 0.000 9 8 no 0.000 0 0
1 48 GLU QG 44 no 100.0 0.0 0.000 0.000 0.000 3 2 no 0.000 0 0
1 49 GLU QG 51 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 50 SER QB 34 no 100.0 0.0 0.000 0.000 0.000 6 1 no 0.000 0 0
1 51 GLY QA 32 no 100.0 0.0 0.000 0.000 0.000 8 1 no 0.000 0 0
1 52 GLU QB 37 no 80.0 96.5 0.013 0.013 0.000 6 3 no 0.065 0 0
1 52 GLU QG 56 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0
1 53 TRP QB 3 no 100.0 99.5 4.878 4.905 0.027 31 12 no 0.167 0 0
1 54 VAL QG 8 no 100.0 99.5 5.089 5.115 0.026 23 7 no 0.238 0 0
1 55 TRP QB 7 no 33.3 81.6 0.004 0.005 0.001 23 7 no 0.203 0 0
1 56 LYS QB 26 no 53.3 92.7 0.393 0.424 0.031 11 5 yes 1.168 3 7
1 56 LYS QG 40 no 93.3 99.3 0.001 0.001 0.000 4 0 no 0.111 0 0
1 57 ASN QB 21 no 46.7 56.8 0.225 0.397 0.171 16 6 no 0.802 0 4
1 57 ASN QD 38 no 100.0 0.0 0.000 0.000 0.000 6 5 no 0.000 0 0
1 59 ILE QG 29 no 100.0 0.0 0.000 0.000 0.000 10 6 no 0.000 0 0
1 60 GLU QB 19 no 100.0 100.0 3.471 3.471 0.001 17 8 no 0.062 0 0
1 60 GLU QG 11 no 73.3 85.4 2.114 2.476 0.362 22 15 yes 1.508 1 6
1 61 VAL QG 6 no 100.0 99.3 3.025 3.047 0.022 24 7 no 0.399 0 0
1 62 ASN QB 33 no 100.0 97.5 0.837 0.859 0.022 8 3 no 0.238 0 0
1 63 GLY QA 35 no 100.0 100.0 0.689 0.689 0.000 6 2 no 0.000 0 0
1 64 LYS QB 45 no 100.0 0.0 0.000 0.000 0.000 3 3 no 0.000 0 0
1 64 LYS QG 30 no 46.7 42.6 0.163 0.383 0.220 9 4 no 0.548 0 1
1 66 PHE QB 24 no 20.0 58.0 0.001 0.001 0.001 14 4 no 0.063 0 0
1 67 HIS QB 18 no 100.0 100.0 0.217 0.217 0.000 18 9 no 0.000 0 0
1 68 SER QB 55 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0
1 70 CYS QB 16 no 100.0 100.0 1.377 1.377 0.000 19 7 no 0.000 0 0
1 71 TYR QB 54 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0
1 72 HIS QB 43 no 100.0 0.0 0.000 0.000 0.000 3 1 no 0.000 0 0
stop_
save_
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