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 |
|
|
506419 |
1x4u   |
11131 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_1x4u
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 66
_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 0.012
_Stereo_assign_list.Total_e_high_states 243.113
_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 8 ARG QG 64 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 9 TYR QB 54 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.003 0 0
1 10 PRO QD 42 no 100.0 0.0 0.000 0.001 0.001 6 4 no 0.111 0 0
1 13 ASN QB 63 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 14 PHE QB 52 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 15 GLY QA 66 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 16 ASN QD 17 no 100.0 100.0 1.429 1.429 0.000 16 2 no 0.007 0 0
1 17 CYS QB 5 no 100.0 100.0 4.302 4.302 0.000 26 3 no 0.014 0 0
1 20 CYS QB 51 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 21 SER QB 50 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 24 PHE QB 49 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 27 LEU QB 53 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 27 LEU QD 34 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
1 28 LYS QB 39 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.020 0 0
1 29 LYS QB 48 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.008 0 0
1 29 LYS QG 47 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.013 0 0
1 30 ARG QB 31 no 100.0 0.0 0.000 0.001 0.001 10 4 no 0.098 0 0
1 30 ARG QD 28 no 100.0 0.0 0.000 0.001 0.001 12 8 no 0.098 0 0
1 31 ARG QD 40 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.008 0 0
1 31 ARG QG 46 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.023 0 0
1 33 CYS QB 6 no 100.0 100.0 3.211 3.211 0.000 25 5 no 0.027 0 0
1 34 SER QB 24 no 100.0 0.0 0.000 0.000 0.000 14 6 no 0.006 0 0
1 35 ASN QB 16 no 100.0 100.0 0.265 0.265 0.000 17 12 no 0.023 0 0
1 35 ASN QD 8 no 100.0 100.0 1.996 1.997 0.001 23 14 no 0.043 0 0
1 36 CYS QB 27 no 100.0 100.0 1.691 1.691 0.001 12 6 no 0.043 0 0
1 37 GLY QA 38 no 100.0 100.0 0.397 0.397 0.000 6 0 no 0.023 0 0
1 38 ASN QB 25 no 100.0 100.0 0.797 0.797 0.000 13 4 no 0.011 0 0
1 38 ASN QD 29 no 100.0 100.0 1.087 1.087 0.000 11 6 no 0.007 0 0
1 39 SER QB 21 no 100.0 0.0 0.000 0.000 0.000 14 4 no 0.034 0 0
1 40 PHE QB 11 no 100.0 100.0 4.506 4.507 0.000 20 8 no 0.041 0 0
1 40 PHE QE 22 no 100.0 100.0 88.867 88.867 0.000 14 5 no 0.011 0 0
1 41 CYS QB 9 no 100.0 100.0 3.936 3.936 0.000 20 4 no 0.027 0 0
1 43 ARG QB 32 no 100.0 100.0 0.860 0.860 0.000 8 0 no 0.005 0 0
1 43 ARG QG 45 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.044 0 0
1 44 CYS QB 13 no 100.0 100.0 3.645 3.646 0.000 18 5 no 0.030 0 0
1 45 CYS QB 10 no 100.0 100.0 3.434 3.434 0.000 20 6 no 0.031 0 0
1 47 PHE QB 12 no 100.0 100.0 3.293 3.293 0.000 19 9 no 0.011 0 0
1 48 LYS QB 26 no 100.0 100.0 4.823 4.823 0.000 12 0 no 0.016 0 0
1 48 LYS QG 14 no 100.0 100.0 3.605 3.605 0.000 17 0 no 0.014 0 0
1 49 VAL QG 4 no 100.0 100.0 16.439 16.440 0.000 28 15 no 0.028 0 0
1 50 PRO QB 62 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.025 0 0
1 50 PRO QD 33 no 100.0 100.0 1.277 1.277 0.000 8 4 no 0.000 0 0
1 50 PRO QG 65 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 51 LYS QB 41 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 51 LYS QE 35 no 100.0 0.0 0.000 0.001 0.001 8 6 no 0.071 0 0
1 59 PRO QD 37 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 59 PRO QG 61 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 60 GLU QB 44 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.007 0 0
1 62 GLN QB 60 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.070 0 0
1 62 GLN QE 59 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 63 ARG QB 58 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 64 GLU QB 18 no 100.0 0.0 0.000 0.000 0.000 16 4 no 0.071 0 0
1 64 GLU QG 30 no 100.0 0.0 0.000 0.000 0.000 10 2 no 0.070 0 0
1 66 VAL QG 2 no 100.0 100.0 8.472 8.473 0.001 39 10 no 0.068 0 0
1 67 PHE QB 43 no 100.0 100.0 1.619 1.619 0.000 5 0 no 0.000 0 0
1 68 VAL QG 1 no 100.0 100.0 58.604 58.605 0.001 43 18 no 0.068 0 0
1 69 CYS QB 19 no 100.0 100.0 7.285 7.285 0.000 16 5 no 0.016 0 0
1 72 CYS QB 3 no 100.0 100.0 5.484 5.484 0.000 33 14 no 0.033 0 0
1 73 ASN QB 23 no 100.0 0.0 0.000 0.000 0.000 14 6 no 0.000 0 0
1 73 ASN QD 20 no 100.0 100.0 2.248 2.248 0.001 14 3 no 0.068 0 0
1 74 GLN QG 36 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 76 LEU QB 15 no 100.0 100.0 3.680 3.680 0.000 17 7 no 0.022 0 0
1 76 LEU QD 7 no 100.0 100.0 5.849 5.849 0.000 25 11 no 0.005 0 0
1 78 LYS QB 57 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 78 LYS QG 56 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 80 GLY QA 55 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.010 0 0
stop_
save_
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