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 |
|
|
517012 |
2jmp   |
15055 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2jmp
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 71
_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 0.062
_Stereo_assign_list.Total_e_high_states 72.443
_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 9 GLU QG 68 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.042 0 0
1 10 GLN QG 17 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 12 ASN QB 40 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.007 0 0
1 14 PHE QB 13 no 100.0 0.0 0.000 0.003 0.003 8 4 no 0.073 0 0
1 15 LYS QB 39 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 15 LYS QG 25 no 85.0 100.0 0.111 0.111 0.000 5 1 no 0.000 0 0
1 17 LEU QD 16 no 100.0 100.0 1.698 1.698 0.000 6 0 no 0.000 0 0
1 18 LEU QD 4 no 100.0 100.0 4.489 4.489 0.000 12 1 no 0.000 0 0
1 19 LYS QB 67 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 19 LYS QG 38 no 100.0 0.0 0.000 0.002 0.002 4 0 no 0.181 0 0
1 20 LYS QB 37 no 0.0 0.0 0.000 0.001 0.001 4 0 no 0.091 0 0
1 22 TYR QB 66 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 24 LYS QG 65 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.092 0 0
1 26 ILE QG 64 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.015 0 0
1 27 GLY QA 48 no 100.0 0.3 0.000 0.000 0.000 3 3 no 0.038 0 0
1 28 PHE QB 36 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.014 0 0
1 28 PHE QE 26 no 100.0 100.0 7.417 7.417 0.000 5 2 no 0.000 0 0
1 29 HIS QB 63 no 100.0 0.0 0.000 0.002 0.002 2 0 no 0.060 0 0
1 30 ASP QB 47 no 100.0 0.0 0.000 0.000 0.000 3 3 no 0.038 0 0
1 31 LYS QB 10 no 100.0 0.0 0.000 0.001 0.001 8 0 no 0.060 0 0
1 31 LYS QG 35 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 32 TYR QB 34 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 32 TYR QD 71 no 100.0 100.0 6.142 6.142 0.000 1 0 no 0.000 0 0
1 32 TYR QE 46 no 100.0 100.0 10.867 10.867 0.000 3 2 no 0.023 0 0
1 33 ILE QG 43 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
1 35 ASP QB 62 no 40.0 99.9 0.144 0.145 0.000 2 0 no 0.038 0 0
1 38 ARG QB 45 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.040 0 0
1 39 PHE QB 12 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
1 41 PHE QB 42 no 0.0 0.0 0.000 0.000 0.000 4 2 no 0.055 0 0
1 45 VAL QG 9 no 95.0 87.4 0.052 0.060 0.007 8 0 no 0.208 0 0
1 46 LEU QB 41 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
1 46 LEU QD 1 no 70.0 100.0 0.011 0.011 0.000 18 4 no 0.000 0 0
1 47 LEU QD 11 no 100.0 100.0 1.900 1.900 0.000 8 2 no 0.000 0 0
1 48 ILE QG 24 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 49 LEU QB 23 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.040 0 0
1 49 LEU QD 8 no 90.0 100.0 1.565 1.565 0.000 9 0 no 0.000 0 0
1 50 LEU QB 22 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.000 0 0
1 50 LEU QD 3 no 100.0 100.0 1.436 1.436 0.000 17 4 no 0.000 0 0
1 52 ASN QB 21 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.023 0 0
1 53 GLU QB 33 no 100.0 0.0 0.000 0.003 0.003 4 0 no 0.195 0 0
1 54 PHE QB 61 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 57 ASN QB 60 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.021 0 0
1 58 SER QB 15 no 0.0 0.0 0.000 0.004 0.004 6 0 no 0.196 0 0
1 59 LEU QB 20 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.000 0 0
1 59 LEU QD 2 no 100.0 100.0 0.345 0.345 0.000 18 8 no 0.000 0 0
1 62 ASN QB 59 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 64 GLU QG 58 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 68 LEU QB 32 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 68 LEU QD 6 no 100.0 99.4 2.052 2.064 0.012 11 0 no 0.190 0 0
1 70 GLU QG 57 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.086 0 0
1 72 LEU QB 31 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 72 LEU QD 5 no 100.0 0.0 0.000 0.000 0.000 12 2 no 0.000 0 0
1 73 TYR QB 56 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 73 TYR QD 70 no 100.0 100.0 4.586 4.586 0.000 1 0 no 0.000 0 0
1 73 TYR QE 44 no 100.0 100.0 25.412 25.414 0.002 4 4 no 0.073 0 0
1 75 GLY QA 30 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 76 ILE QG 55 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.095 0 0
1 79 VAL QG 19 no 100.0 100.0 3.349 3.349 0.000 6 2 no 0.000 0 0
1 80 ASN QB 54 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.044 0 0
1 81 PHE QB 29 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 82 VAL QG 7 no 100.0 99.9 0.526 0.526 0.000 9 0 no 0.059 0 0
1 83 ASN QB 28 no 100.0 0.0 0.000 0.009 0.009 4 0 no 0.211 0 0
1 88 PHE QB 53 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 89 PHE QB 27 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.042 0 0
1 90 ASN QB 18 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.003 0 0
1 91 LEU QB 52 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.037 0 0
1 91 LEU QD 14 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 93 LYS QB 51 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.088 0 0
1 94 LEU QD 69 no 55.0 98.0 0.173 0.176 0.003 1 0 no 0.186 0 0
1 102 LEU QD 50 no 55.0 94.4 0.108 0.114 0.006 2 0 no 0.223 0 0
1 103 TYR QB 49 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.053 0 0
stop_
save_
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