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 |
|
|
473650 |
2jtv   |
15419 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2jtv
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 53
_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 20
_Stereo_assign_list.Total_e_low_states 0.076
_Stereo_assign_list.Total_e_high_states 190.032
_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 QB 42 no 20.0 100.0 0.087 0.087 0.000 9 5 no 0.014 0 0
1 1 MET QG 48 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 5 ASP QB 50 no 60.0 100.0 0.422 0.422 0.000 5 0 no 0.000 0 0
1 6 ASP QB 10 no 100.0 100.0 2.449 2.449 0.000 21 4 no 0.040 0 0
1 7 PHE QB 30 no 100.0 99.9 3.091 3.096 0.005 12 0 no 0.070 0 0
1 8 LYS QG 32 no 100.0 0.0 0.000 0.000 0.000 11 0 no 0.006 0 0
1 9 LEU QB 17 no 100.0 100.0 2.668 2.668 0.000 16 4 no 0.032 0 0
1 9 LEU QD 3 no 100.0 100.0 11.433 11.433 0.000 33 11 no 0.034 0 0
1 12 ASP QB 24 no 100.0 99.9 4.098 4.103 0.005 14 2 no 0.140 0 0
1 14 HIS QB 19 no 100.0 99.7 4.654 4.668 0.014 15 0 no 0.102 0 0
1 17 GLY QA 49 no 100.0 0.0 0.000 0.000 0.000 5 0 no 0.000 0 0
1 18 GLY QA 18 no 100.0 100.0 2.791 2.791 0.000 15 0 no 0.000 0 0
1 19 ARG QB 38 no 20.0 100.0 0.002 0.002 0.000 10 0 no 0.000 0 0
1 20 ARG QB 12 no 100.0 99.8 1.722 1.726 0.003 20 4 no 0.127 0 0
1 20 ARG QD 23 no 50.0 99.3 0.117 0.118 0.001 15 5 no 0.068 0 0
1 21 GLN QB 25 no 100.0 99.8 0.355 0.355 0.001 14 4 no 0.076 0 0
1 21 GLN QE 53 no 100.0 100.0 0.000 0.000 0.000 1 0 no 0.068 0 0
1 21 GLN QG 37 no 100.0 100.0 0.249 0.249 0.000 11 4 no 0.000 0 0
1 22 VAL QG 4 no 100.0 100.0 22.530 22.531 0.001 30 8 no 0.042 0 0
1 24 GLY QA 52 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 27 GLU QB 31 no 25.0 91.3 0.036 0.039 0.003 12 6 no 0.101 0 0
1 27 GLU QG 45 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
1 28 GLN QB 34 no 40.0 99.0 0.123 0.125 0.001 11 2 no 0.095 0 0
1 28 GLN QE 16 no 100.0 99.3 0.487 0.490 0.003 17 2 no 0.111 0 0
1 30 PRO QB 26 no 100.0 99.8 1.057 1.060 0.002 14 8 no 0.068 0 0
1 30 PRO QD 11 no 100.0 99.9 2.711 2.712 0.001 20 4 no 0.118 0 0
1 31 PHE QB 14 no 100.0 99.9 6.681 6.687 0.005 19 3 no 0.079 0 0
1 33 ASP QB 47 no 100.0 100.0 0.382 0.382 0.000 7 1 no 0.028 0 0
1 34 LEU QB 6 no 100.0 99.8 6.491 6.502 0.011 27 10 no 0.096 0 0
1 34 LEU QD 5 no 100.0 100.0 2.978 2.979 0.000 30 11 no 0.048 0 0
1 35 VAL QG 8 no 100.0 100.0 19.408 19.409 0.000 25 2 no 0.036 0 0
1 36 ASP QB 29 no 100.0 100.0 4.763 4.763 0.000 12 0 no 0.035 0 0
1 37 LEU QB 15 no 100.0 99.8 3.327 3.333 0.006 19 4 no 0.085 0 0
1 37 LEU QD 2 no 100.0 100.0 19.134 19.135 0.000 34 10 no 0.043 0 0
1 38 GLY QA 46 no 100.0 100.0 0.047 0.047 0.000 7 0 no 0.014 0 0
1 39 TRP QB 7 no 100.0 100.0 7.973 7.974 0.002 26 7 no 0.059 0 0
1 40 LEU QD 1 no 100.0 100.0 39.222 39.225 0.003 46 11 no 0.088 0 0
1 41 LYS QB 21 no 100.0 100.0 0.117 0.117 0.000 15 4 no 0.000 0 0
1 41 LYS QG 28 no 5.0 0.9 0.000 0.001 0.001 13 4 no 0.091 0 0
1 42 ARG QB 33 no 100.0 99.2 0.519 0.523 0.004 11 2 no 0.137 0 0
1 42 ARG QG 27 no 100.0 99.4 0.140 0.141 0.001 13 3 no 0.072 0 0
1 45 VAL QG 44 no 95.0 99.9 0.967 0.967 0.001 8 0 no 0.075 0 0
1 46 ASP QB 51 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 51 HIS QB 41 no 100.0 100.0 1.046 1.046 0.000 9 0 no 0.000 0 0
1 52 TYR QB 9 no 100.0 100.0 6.867 6.868 0.000 21 4 no 0.039 0 0
1 53 GLN QB 36 no 100.0 100.0 0.295 0.295 0.000 11 4 no 0.015 0 0
1 53 GLN QG 40 no 100.0 99.9 0.188 0.188 0.000 10 4 no 0.065 0 0
1 57 ARG QB 22 no 35.0 100.0 0.325 0.325 0.000 15 5 no 0.000 0 0
1 57 ARG QD 35 no 35.0 98.1 0.021 0.022 0.000 11 4 no 0.066 0 0
1 58 GLY QA 13 no 100.0 100.0 4.734 4.734 0.000 19 2 no 0.049 0 0
1 60 SER QB 43 no 10.0 99.5 0.071 0.071 0.000 8 0 no 0.050 0 0
1 63 LEU QB 20 no 100.0 100.0 1.366 1.366 0.000 15 3 no 0.026 0 0
1 63 LEU QD 39 no 100.0 100.0 1.810 1.810 0.000 10 3 no 0.000 0 0
stop_
save_
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