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 |
|
|
409667 |
1zr9   |
6682 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_1zr9
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 58
_Stereo_assign_list.Swap_count 0
_Stereo_assign_list.Swap_percentage 0.0
_Stereo_assign_list.Deassign_count 1
_Stereo_assign_list.Deassign_percentage 1.7
_Stereo_assign_list.Model_count 20
_Stereo_assign_list.Total_e_low_states 0.739
_Stereo_assign_list.Total_e_high_states 1.815
_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 36 ASP QB 26 no 0.0 0.0 0.000 0.285 0.285 8 4 yes 1.025 3 10
1 37 PRO QB 58 no 100.0 0.0 0.000 0.002 0.002 2 0 no 0.115 0 0
1 37 PRO QD 52 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 38 ASN QB 48 no 100.0 0.0 0.000 0.028 0.028 4 0 no 0.271 0 0
1 40 GLU QB 47 no 95.0 0.0 0.000 0.012 0.012 4 0 no 0.198 0 0
1 42 ASP QB 13 no 100.0 0.0 0.000 0.002 0.002 12 10 no 0.155 0 0
1 43 PRO QD 25 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.005 0 0
1 43 PRO QG 57 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 44 ASP QB 46 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.080 0 0
1 45 LEU QB 4 no 90.0 0.0 0.000 0.007 0.007 18 12 no 0.155 0 0
1 45 LEU QD 2 no 80.0 99.8 0.395 0.396 0.001 22 8 no 0.097 0 0
1 46 PRO QB 37 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 46 PRO QD 6 no 100.0 0.0 0.000 0.003 0.003 14 12 no 0.097 0 0
1 46 PRO QG 51 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 47 GLY QA 45 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.058 0 0
1 48 GLY QA 56 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 49 GLY QA 18 no 100.0 0.0 0.000 0.000 0.000 10 6 no 0.027 0 0
1 50 LEU QB 44 no 100.0 0.0 0.000 0.008 0.008 4 0 no 0.109 0 0
1 50 LEU QD 7 no 100.0 99.9 0.289 0.289 0.000 13 0 no 0.079 0 0
1 51 HIS QB 16 no 100.0 0.0 0.000 0.006 0.006 10 4 no 0.134 0 0
1 52 ARG QB 11 no 0.0 0.0 0.000 0.020 0.020 12 4 no 0.189 0 0
1 52 ARG QD 19 no 100.0 0.0 0.000 0.000 0.000 10 8 no 0.000 0 0
1 52 ARG QG 55 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.081 0 0
1 53 CYS QB 3 no 100.0 0.0 0.000 0.035 0.035 20 4 no 0.244 0 0
1 54 LEU QB 34 no 100.0 0.0 0.000 0.020 0.020 6 0 no 0.138 0 0
1 54 LEU QD 36 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 56 CYS QB 17 no 100.0 74.9 0.240 0.320 0.080 10 6 no 0.325 0 0
1 58 ARG QB 23 no 100.0 0.0 0.000 0.001 0.001 8 2 no 0.099 0 0
1 58 ARG QG 35 no 0.0 0.0 0.000 0.000 0.000 6 2 no 0.026 0 0
1 59 TYR QB 5 no 100.0 0.0 0.000 0.027 0.027 14 12 no 0.193 0 0
1 60 PHE QB 22 no 100.0 0.0 0.000 0.001 0.001 8 2 no 0.080 0 0
1 61 ILE QG 12 no 100.0 0.0 0.000 0.000 0.000 12 8 no 0.007 0 0
1 63 SER QB 33 no 0.0 0.0 0.000 0.004 0.004 6 0 no 0.091 0 0
1 65 ASN QB 10 no 0.0 0.0 0.000 0.029 0.029 12 4 no 0.196 0 0
1 65 ASN QD 9 no 100.0 0.0 0.000 0.000 0.000 12 4 no 0.056 0 0
1 66 LEU QB 8 no 100.0 0.0 0.000 0.003 0.003 12 4 no 0.152 0 0
1 66 LEU QD 1 no 20.0 100.0 0.152 0.152 0.000 24 4 no 0.019 0 0
1 67 LYS QG 32 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 69 HIS QB 31 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.006 0 0
1 71 ARG QB 43 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.030 0 0
1 71 ARG QG 30 no 100.0 0.0 0.000 0.001 0.001 6 0 no 0.100 0 0
1 73 LYS QB 42 no 100.0 0.0 0.000 0.021 0.021 4 0 no 0.260 0 0
1 74 ASP QB 15 no 100.0 0.0 0.000 0.007 0.007 10 4 no 0.165 0 0
1 75 HIS QB 29 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.062 0 0
1 76 LYS QG 21 no 100.0 0.0 0.000 0.055 0.055 8 0 no 0.220 0 0
1 77 LYS QB 50 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.007 0 0
1 77 LYS QG 41 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 78 ARG QB 28 no 100.0 0.0 0.000 0.001 0.001 6 0 no 0.135 0 0
1 78 ARG QD 24 no 100.0 0.0 0.000 0.003 0.003 8 4 no 0.146 0 0
1 78 ARG QG 54 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 79 LEU QB 27 no 0.0 0.0 0.000 0.021 0.021 6 0 no 0.192 0 0
1 79 LEU QD 14 no 100.0 0.0 0.000 0.004 0.004 10 0 no 0.129 0 0
1 80 LYS QG 40 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.026 0 0
1 81 GLN QG 39 no 0.0 0.0 0.000 0.005 0.005 4 0 no 0.151 0 0
1 82 LEU QB 20 no 100.0 0.0 0.000 0.029 0.029 8 0 no 0.179 0 0
1 82 LEU QD 49 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.004 0 0
1 85 GLU QB 53 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.066 0 0
1 101 TYR QB 38 no 100.0 0.0 0.000 0.013 0.013 4 0 no 0.210 0 0
stop_
save_
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