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 |
|
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532335 |
2lpd   |
18255 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2lpd
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 97
_Stereo_assign_list.Swap_count 2
_Stereo_assign_list.Swap_percentage 2.1
_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 8.779
_Stereo_assign_list.Total_e_high_states 218.862
_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 12 LEU QD 41 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.006 0 0
1 13 GLU QG 50 no 0.0 0.0 0.000 0.000 0.000 6 4 no 0.009 0 0
1 15 GLN QB 73 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.009 0 0
1 15 GLN QG 72 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.016 0 0
1 19 PRO QD 93 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 21 SER QB 71 no 0.0 0.0 0.000 0.000 0.000 4 0 no 0.005 0 0
1 22 MET QB 92 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 23 ASP QB 70 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.010 0 0
1 24 ASP QB 91 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.044 0 0
1 25 GLU QB 97 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.005 0 0
1 25 GLU QG 69 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.023 0 0
1 26 LEU QB 7 no 100.0 100.0 1.537 1.537 0.000 14 4 no 0.008 0 0
1 26 LEU QD 68 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.009 0 0
1 27 TYR QB 10 no 100.0 100.0 0.371 0.371 0.000 13 2 no 0.000 0 0
1 27 TYR QD 12 no 100.0 100.0 38.335 38.335 0.000 13 4 no 0.005 0 0
1 27 TYR QE 11 no 100.0 100.0 24.972 24.972 0.000 13 4 no 0.009 0 0
1 28 PHE QB 14 no 90.0 100.0 0.123 0.123 0.000 12 2 no 0.006 0 0
1 28 PHE QD 40 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.034 0 0
1 28 PHE QE 9 no 100.0 98.3 0.042 0.043 0.001 14 12 no 0.035 0 0
1 29 VAL QG 26 no 100.0 0.0 0.000 0.000 0.000 8 2 no 0.007 0 0
1 30 VAL QG 1 no 100.0 100.0 21.651 21.651 0.000 33 9 no 0.011 0 0
1 31 ARG QB 51 no 100.0 100.0 1.382 1.382 0.000 6 5 no 0.006 0 0
1 31 ARG QD 90 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 31 ARG QG 53 no 65.0 100.0 0.359 0.359 0.000 5 2 no 0.000 0 0
1 32 ASN QB 52 no 100.0 100.0 0.961 0.961 0.000 5 2 no 0.008 0 0
1 32 ASN QD 96 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.005 0 0
1 33 ASN QB 46 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.008 0 0
1 33 ASN QD 89 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 34 GLU QB 78 no 100.0 100.0 2.847 2.847 0.000 4 2 no 0.012 0 0
1 34 GLU QG 20 no 100.0 100.0 4.019 4.019 0.000 8 0 no 0.000 0 0
1 37 TYR QB 16 no 100.0 85.7 0.258 0.301 0.043 11 1 no 0.005 0 0
1 37 TYR QD 17 yes 100.0 100.0 25.862 25.863 0.000 10 4 no 0.030 0 0
1 37 TYR QE 31 yes 100.0 100.0 18.829 18.829 0.000 7 4 no 0.018 0 0
1 38 SER QB 95 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.009 0 0
1 39 VAL QG 2 no 100.0 100.0 19.615 19.616 0.000 30 10 no 0.021 0 0
1 40 TRP QB 29 no 100.0 0.0 0.000 0.000 0.000 8 6 no 0.000 0 0
1 41 MET QB 67 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 41 MET QG 45 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.002 0 0
1 42 ASP QB 77 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.007 0 0
1 44 ARG QB 88 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 44 ARG QD 19 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.008 0 0
1 44 ARG QG 87 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 46 LEU QB 6 no 100.0 100.0 1.738 1.738 0.000 15 8 no 0.029 0 0
1 46 LEU QD 3 no 100.0 0.0 0.000 0.000 0.000 30 14 no 0.022 0 0
1 47 PRO QB 80 no 65.0 100.0 0.679 0.679 0.000 3 0 no 0.001 0 0
1 47 PRO QD 8 no 100.0 100.0 1.364 1.364 0.000 14 5 no 0.016 0 0
1 49 GLY QA 86 no 100.0 100.0 1.891 1.891 0.000 2 0 no 0.003 0 0
1 50 TRP QB 5 no 100.0 100.0 2.407 2.407 0.000 16 8 no 0.022 0 0
1 51 GLU QB 66 no 100.0 100.0 0.300 0.300 0.000 4 0 no 0.000 0 0
1 51 GLU QG 25 no 100.0 0.0 0.000 0.000 0.000 8 2 no 0.020 0 0
1 53 VAL QG 13 no 100.0 60.0 13.110 21.841 8.731 13 6 no 0.015 0 0
1 54 GLY QA 49 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.009 0 0
1 55 GLU QB 85 no 0.0 0.0 0.000 0.000 0.000 2 0 no 0.031 0 0
1 56 PRO QB 15 no 100.0 100.0 2.716 2.716 0.000 12 6 no 0.029 0 0
1 56 PRO QD 30 no 100.0 99.9 0.278 0.278 0.000 7 4 no 0.035 0 0
1 56 PRO QG 48 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.005 0 0
1 59 LYS QB 42 no 100.0 100.0 1.400 1.400 0.000 6 1 no 0.003 0 0
1 59 LYS QD 24 no 100.0 0.0 0.000 0.000 0.000 8 2 no 0.006 0 0
1 59 LYS QG 65 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 60 GLN QB 64 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 60 GLN QG 63 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 61 GLN QB 39 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 61 GLN QG 38 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.005 0 0
1 62 CYS QB 44 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.008 0 0
1 63 LEU QB 27 no 100.0 100.0 2.623 2.623 0.000 8 3 no 0.029 0 0
1 63 LEU QD 4 no 100.0 100.0 5.833 5.833 0.000 18 4 no 0.008 0 0
1 64 GLN QB 62 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 64 GLN QG 37 no 100.0 100.0 0.533 0.533 0.000 6 0 no 0.008 0 0
1 65 ARG QB 23 no 100.0 100.0 0.398 0.398 0.000 8 2 no 0.009 0 0
1 65 ARG QD 76 no 100.0 0.0 0.000 0.001 0.001 4 2 no 0.066 0 0
1 65 ARG QG 36 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 66 ILE QG 22 no 100.0 100.0 0.973 0.973 0.000 8 2 no 0.013 0 0
1 67 GLU QB 61 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.012 0 0
1 67 GLU QG 35 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.005 0 0
1 68 GLN QB 79 no 100.0 100.0 1.781 1.781 0.000 3 0 no 0.000 0 0
1 68 GLN QG 84 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 69 LEU QB 34 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.006 0 0
1 69 LEU QD 33 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 70 TRP QB 83 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 72 ASP QB 43 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.040 0 0
1 74 VAL QG 47 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.010 0 0
1 75 PRO QB 60 no 100.0 100.0 1.066 1.066 0.000 4 0 no 0.005 0 0
1 75 PRO QD 28 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.010 0 0
1 77 SER QB 59 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.013 0 0
1 78 VAL QG 18 no 100.0 100.0 2.364 2.364 0.000 9 4 no 0.018 0 0
1 79 ARG QB 58 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 79 ARG QD 75 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.024 0 0
1 79 ARG QG 74 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.018 0 0
1 81 HIS QB 57 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.003 0 0
1 82 LEU QB 82 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.007 0 0
1 82 LEU QD 32 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.030 0 0
1 90 ILE QG 56 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 91 ASP QB 81 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.012 0 0
1 92 TYR QB 55 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.003 0 0
1 92 TYR QD 54 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 94 VAL QG 21 no 100.0 100.0 7.465 7.465 0.000 8 2 no 0.040 0 0
1 95 ARG QD 94 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
stop_
save_
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