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 |
|
|
521088 |
2ljd   |
17930 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2ljd
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 30
_Stereo_assign_list.Swap_count 0
_Stereo_assign_list.Swap_percentage 0.0
_Stereo_assign_list.Deassign_count 0
_Stereo_assign_list.Deassign_percentage 0.0
_Stereo_assign_list.Model_count 15
_Stereo_assign_list.Total_e_low_states 0.075
_Stereo_assign_list.Total_e_high_states 26.763
_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 LYS QB 13 no 100.0 99.3 0.331 0.333 0.002 7 0 no 0.091 0 0
1 22 LEU QB 7 no 100.0 99.9 2.495 2.497 0.002 10 3 no 0.104 0 0
1 22 LEU QD 10 no 100.0 100.0 3.959 3.959 0.000 9 3 no 0.000 0 0
1 23 LEU QD 25 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.005 0 0
1 24 ILE QG 24 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 26 ILE QG 17 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 27 HIS QB 11 no 100.0 100.0 1.422 1.422 0.000 8 1 no 0.052 0 0
1 28 ASP QB 4 no 100.0 99.8 1.107 1.109 0.002 12 1 no 0.093 0 0
1 29 ARG QB 30 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 31 GLU QB 16 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 35 PHE QB 3 no 100.0 97.2 0.967 0.995 0.028 12 1 no 0.182 0 0
1 36 GLU QG 2 no 100.0 100.0 1.302 1.302 0.000 13 1 no 0.043 0 0
1 44 TRP QB 5 no 100.0 99.7 1.567 1.571 0.005 11 2 no 0.089 0 0
1 45 ASP QB 23 no 100.0 0.0 0.000 0.006 0.006 4 0 no 0.111 0 0
1 48 ASN QD 9 no 100.0 99.8 3.030 3.036 0.007 9 2 no 0.114 0 0
1 49 ASN QB 15 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.048 0 0
1 49 ASN QD 29 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.010 0 0
1 50 PRO QB 26 no 100.0 100.0 1.559 1.559 0.000 3 1 no 0.010 0 0
1 50 PRO QD 28 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 50 PRO QG 19 no 100.0 99.9 1.858 1.860 0.002 5 1 no 0.079 0 0
1 51 LEU QB 8 no 100.0 100.0 1.191 1.191 0.001 9 2 no 0.063 0 0
1 53 LYS QB 22 no 100.0 0.0 0.000 0.004 0.004 4 0 no 0.142 0 0
1 54 GLU QB 14 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.026 0 0
1 57 SER QB 21 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 59 PHE QB 20 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.003 0 0
1 61 ASN QD 27 no 100.0 0.0 0.000 0.005 0.005 2 0 no 0.194 0 0
1 62 ILE QG 1 no 100.0 99.9 2.606 2.609 0.003 16 0 no 0.092 0 0
1 65 ARG QB 12 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.024 0 0
1 65 ARG QD 18 no 100.0 0.0 0.000 0.002 0.002 6 4 no 0.140 0 0
1 66 GLY QA 6 no 100.0 99.8 3.295 3.302 0.007 10 0 no 0.160 0 0
stop_
save_
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