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 |
|
|
578500 |
2mrc   |
25068 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2mrc
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 80
_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 10
_Stereo_assign_list.Total_e_low_states 0.031
_Stereo_assign_list.Total_e_high_states 71.822
_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 15 LEU QB 42 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 15 LEU QD 67 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 17 PRO QB 17 no 100.0 100.0 2.147 2.147 0.000 8 1 no 0.005 0 0
1 17 PRO QD 36 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 17 PRO QG 25 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
1 18 LYS QB 35 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.005 0 0
1 19 ARG QG 80 no 100.0 100.0 1.068 1.068 0.000 2 0 no 0.000 0 0
1 21 LEU QB 6 no 100.0 100.0 1.065 1.065 0.000 13 4 no 0.000 0 0
1 21 LEU QD 10 no 100.0 0.0 0.000 0.000 0.000 10 6 no 0.030 0 0
1 24 TYR QB 79 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 25 MET QB 22 no 100.0 0.0 0.000 0.000 0.000 8 2 no 0.010 0 0
1 25 MET QG 24 no 100.0 0.0 0.000 0.003 0.003 8 4 no 0.109 0 0
1 27 TYR QB 63 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 28 VAL QG 15 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.006 0 0
1 29 LYS QG 62 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 30 ASP QB 78 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 31 LYS QB 61 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 32 ARG QB 60 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 32 ARG QD 66 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.002 0 0
1 32 ARG QG 77 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.004 0 0
1 33 LEU QB 59 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 33 LEU QD 34 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.040 0 0
1 34 GLU QG 58 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 35 ILE QG 44 no 100.0 100.0 1.764 1.764 0.000 5 0 no 0.000 0 0
1 36 ILE QG 57 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 38 GLU QB 76 no 100.0 100.0 0.274 0.274 0.000 2 0 no 0.000 0 0
1 38 GLU QG 12 no 100.0 100.0 2.714 2.714 0.000 9 0 no 0.015 0 0
1 40 PRO QB 75 no 100.0 100.0 0.210 0.210 0.000 2 0 no 0.000 0 0
1 40 PRO QD 11 no 100.0 100.0 0.575 0.575 0.000 9 0 no 0.000 0 0
1 40 PRO QG 74 no 100.0 100.0 1.364 1.364 0.000 2 0 no 0.000 0 0
1 41 GLU QG 21 no 100.0 0.0 0.000 0.000 0.000 8 2 no 0.000 0 0
1 42 LEU QD 4 no 100.0 100.0 12.010 12.010 0.000 16 7 no 0.003 0 0
1 45 ASP QB 40 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.006 0 0
1 46 VAL QG 56 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 48 GLN QB 9 no 100.0 100.0 0.467 0.467 0.000 10 4 no 0.003 0 0
1 48 GLN QE 7 no 100.0 100.0 0.463 0.463 0.000 11 6 no 0.000 0 0
1 48 GLN QG 23 no 100.0 100.0 0.552 0.552 0.000 8 3 no 0.000 0 0
1 49 VAL QG 3 no 100.0 100.0 7.408 7.408 0.000 16 3 no 0.005 0 0
1 50 GLY QA 16 no 100.0 99.1 1.551 1.565 0.014 8 1 no 0.133 0 0
1 51 LYS QG 73 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 52 LEU QB 41 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 52 LEU QD 2 no 100.0 100.0 4.864 4.864 0.001 18 8 no 0.027 0 0
1 53 ILE QG 33 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 54 GLY QA 65 no 100.0 100.0 1.362 1.362 0.000 4 2 no 0.024 0 0
1 55 GLU QB 55 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 55 GLU QG 32 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 57 TRP QB 20 no 100.0 0.0 0.000 0.000 0.000 8 2 no 0.050 0 0
1 59 GLN QB 39 no 100.0 100.0 1.112 1.112 0.000 6 2 no 0.000 0 0
1 59 GLN QE 64 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
1 59 GLN QG 54 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 60 LEU QB 72 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 60 LEU QD 14 no 0.0 0.0 0.000 0.002 0.002 8 0 no 0.082 0 0
1 64 GLN QB 53 no 100.0 100.0 1.944 1.944 0.000 4 0 no 0.013 0 0
1 65 LYS QB 27 no 100.0 100.0 3.217 3.217 0.000 7 2 no 0.070 0 0
1 65 LYS QD 52 no 0.0 0.0 0.000 0.000 0.000 4 0 no 0.016 0 0
1 65 LYS QG 71 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 67 PRO QB 51 no 100.0 100.0 0.949 0.949 0.000 4 0 no 0.000 0 0
1 68 TYR QB 50 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 69 GLU QB 31 no 100.0 100.0 4.070 4.071 0.001 6 0 no 0.067 0 0
1 69 GLU QG 38 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.070 0 0
1 71 LYS QB 8 no 100.0 100.0 3.184 3.185 0.000 10 0 no 0.068 0 0
1 71 LYS QG 70 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 73 GLN QB 26 no 100.0 100.0 3.236 3.236 0.000 7 0 no 0.001 0 0
1 73 GLN QG 30 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.014 0 0
1 74 LEU QB 19 no 100.0 100.0 0.788 0.788 0.000 8 2 no 0.003 0 0
1 74 LEU QD 37 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.000 0 0
1 77 VAL QG 29 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 78 ARG QB 49 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 78 ARG QD 69 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.012 0 0
1 82 GLU QB 13 no 100.0 100.0 1.126 1.126 0.000 8 0 no 0.000 0 0
1 82 GLU QG 48 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 83 ILE QG 18 no 100.0 99.9 2.671 2.674 0.003 8 2 no 0.062 0 0
1 84 GLU QB 43 no 100.0 100.0 1.305 1.305 0.000 5 0 no 0.000 0 0
1 85 GLU QG 47 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 86 TYR QB 1 no 100.0 99.9 3.528 3.530 0.002 19 7 no 0.048 0 0
1 87 ARG QB 46 no 100.0 100.0 0.413 0.413 0.000 5 1 no 0.000 0 0
1 89 LYS QB 28 no 100.0 100.0 0.385 0.385 0.000 6 0 no 0.000 0 0
1 90 ASN QB 45 no 100.0 100.0 2.085 2.085 0.000 5 1 no 0.000 0 0
1 90 ASN QD 5 no 100.0 99.8 1.920 1.923 0.003 14 6 no 0.062 0 0
1 92 GLU QB 68 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
stop_
save_
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