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 |
|
|
415082 |
2d87   |
11142 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2d87
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 136
_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 0.007
_Stereo_assign_list.Total_e_high_states 295.313
_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 ILE QG 90 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 9 LYS QB 70 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.028 0 0
1 9 LYS QE 100 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.028 0 0
1 10 GLN QB 135 no 100.0 0.0 0.000 0.002 0.002 2 0 no 0.081 0 0
1 10 GLN QE 69 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
1 11 MET QB 89 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 12 LEU QD 11 no 100.0 100.0 11.422 11.422 0.000 24 3 no 0.004 0 0
1 13 LEU QB 19 no 100.0 100.0 1.958 1.958 0.000 18 6 no 0.001 0 0
1 13 LEU QD 12 no 100.0 100.0 13.190 13.190 0.000 22 6 no 0.000 0 0
1 14 ASP QB 88 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.005 0 0
1 15 TRP QB 61 no 100.0 100.0 1.073 1.073 0.000 8 1 no 0.000 0 0
1 16 CYS QB 60 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 17 ARG QD 37 no 100.0 0.0 0.000 0.000 0.000 12 0 no 0.004 0 0
1 19 LYS QB 134 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 19 LYS QD 39 no 100.0 100.0 1.419 1.419 0.000 12 5 no 0.000 0 0
1 19 LYS QE 47 no 100.0 0.0 0.000 0.000 0.000 10 2 no 0.003 0 0
1 19 LYS QG 30 no 100.0 100.0 0.562 0.562 0.000 13 2 no 0.000 0 0
1 21 ARG QB 87 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 21 ARG QG 133 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 23 TYR QB 32 no 100.0 100.0 0.343 0.343 0.000 13 3 no 0.002 0 0
1 24 GLU QB 51 no 100.0 100.0 0.951 0.951 0.000 9 0 no 0.007 0 0
1 24 GLU QG 86 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.005 0 0
1 25 HIS QB 132 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.071 0 0
1 26 VAL QG 2 no 100.0 100.0 27.015 27.015 0.000 34 5 no 0.022 0 0
1 27 ASP QB 115 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.009 0 0
1 28 ILE QG 98 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.000 0 0
1 29 GLN QB 131 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 29 GLN QG 114 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 30 ASN QD 130 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 31 PHE QB 85 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 32 SER QB 113 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 34 SER QB 24 no 100.0 0.0 0.000 0.000 0.000 14 0 no 0.000 0 0
1 35 TRP QB 59 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.010 0 0
1 36 SER QB 112 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.006 0 0
1 37 ASP QB 84 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 38 GLY QA 41 no 100.0 100.0 2.695 2.695 0.000 12 6 no 0.004 0 0
1 39 MET QG 58 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 41 PHE QB 83 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 42 CYS QB 29 no 100.0 100.0 2.489 2.489 0.000 13 2 no 0.000 0 0
1 44 LEU QB 50 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.000 0 0
1 44 LEU QD 7 no 100.0 100.0 7.370 7.370 0.000 27 2 no 0.002 0 0
1 45 VAL QG 5 no 100.0 100.0 15.942 15.942 0.000 29 4 no 0.002 0 0
1 46 HIS QB 23 no 100.0 100.0 2.400 2.400 0.000 14 0 no 0.000 0 0
1 47 ASN QB 44 no 100.0 100.0 0.617 0.617 0.000 10 0 no 0.002 0 0
1 47 ASN QD 68 no 100.0 100.0 0.781 0.781 0.000 8 4 no 0.000 0 0
1 48 PHE QB 35 no 100.0 100.0 0.496 0.496 0.000 13 4 no 0.000 0 0
1 49 PHE QB 65 no 100.0 99.8 0.578 0.579 0.001 8 2 no 0.042 0 0
1 50 PRO QB 129 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 50 PRO QD 46 no 100.0 99.9 1.424 1.425 0.001 10 2 no 0.042 0 0
1 51 GLU QB 111 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 51 GLU QG 82 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.001 0 0
1 53 PHE QB 102 no 100.0 100.0 0.447 0.447 0.000 5 2 no 0.003 0 0
1 54 ASP QB 34 no 100.0 100.0 1.281 1.281 0.000 13 4 no 0.000 0 0
1 55 TYR QB 81 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 56 GLY QA 128 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 57 GLN QB 97 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.000 0 0
1 57 GLN QE 127 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 57 GLN QG 96 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.000 0 0
1 58 LEU QD 3 no 100.0 100.0 28.884 28.884 0.000 34 10 no 0.000 0 0
1 59 SER QB 17 no 100.0 100.0 2.465 2.465 0.000 19 10 no 0.001 0 0
1 60 PRO QB 120 no 100.0 100.0 1.104 1.104 0.000 3 0 no 0.000 0 0
1 60 PRO QD 64 no 100.0 0.0 0.000 0.000 0.000 8 2 no 0.000 0 0
1 60 PRO QG 126 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 61 GLN QB 95 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.014 0 0
1 62 ASN QB 13 no 100.0 100.0 1.429 1.429 0.000 21 8 no 0.013 0 0
1 62 ASN QD 28 no 100.0 100.0 1.155 1.155 0.000 14 10 no 0.006 0 0
1 63 ARG QB 63 no 100.0 100.0 0.409 0.409 0.000 8 2 no 0.006 0 0
1 63 ARG QD 117 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
1 64 ARG QB 110 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.025 0 0
1 64 ARG QD 109 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 64 ARG QG 57 no 100.0 0.0 0.000 0.001 0.001 8 0 no 0.076 0 0
1 65 GLN QB 16 no 100.0 100.0 0.512 0.512 0.000 20 13 no 0.028 0 0
1 65 GLN QE 72 no 100.0 0.0 0.000 0.000 0.000 8 8 no 0.028 0 0
1 65 GLN QG 49 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.032 0 0
1 66 ASN QB 33 no 100.0 100.0 2.275 2.275 0.000 13 4 no 0.002 0 0
1 66 ASN QD 26 no 100.0 100.0 2.190 2.190 0.000 14 2 no 0.000 0 0
1 67 PHE QB 56 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.004 0 0
1 68 GLU QB 74 no 100.0 100.0 0.583 0.583 0.000 7 0 no 0.003 0 0
1 68 GLU QG 43 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.000 0 0
1 69 VAL QG 8 no 100.0 100.0 16.105 16.105 0.000 27 9 no 0.005 0 0
1 71 PHE QB 108 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 72 SER QB 107 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 73 SER QB 94 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.002 0 0
1 75 GLU QB 55 no 100.0 100.0 0.832 0.832 0.000 8 0 no 0.000 0 0
1 77 HIS QB 101 no 100.0 100.0 0.535 0.535 0.000 5 0 no 0.000 0 0
1 79 ASP QB 73 no 100.0 100.0 0.841 0.841 0.000 7 0 no 0.014 0 0
1 80 CYS QB 42 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.049 0 0
1 81 PRO QD 67 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
1 81 PRO QG 71 no 100.0 0.0 0.000 0.000 0.000 8 6 no 0.002 0 0
1 82 GLN QB 106 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 82 GLN QE 66 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.008 0 0
1 82 GLN QG 99 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.030 0 0
1 83 LEU QB 119 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 83 LEU QD 9 no 100.0 100.0 14.816 14.816 0.000 27 10 no 0.002 0 0
1 84 LEU QB 54 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 84 LEU QD 10 no 100.0 100.0 5.318 5.318 0.000 25 5 no 0.000 0 0
1 85 ASP QB 105 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.009 0 0
1 88 ASP QB 93 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.000 0 0
1 89 MET QB 62 no 100.0 100.0 0.496 0.496 0.000 8 2 no 0.000 0 0
1 89 MET QG 104 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 90 VAL QG 20 no 100.0 100.0 25.115 25.115 0.000 17 4 no 0.005 0 0
1 91 ARG QB 48 no 100.0 100.0 1.415 1.415 0.000 10 4 no 0.002 0 0
1 91 ARG QD 116 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
1 91 ARG QG 31 no 100.0 100.0 2.663 2.663 0.000 13 3 no 0.005 0 0
1 92 LEU QB 36 no 100.0 100.0 0.725 0.725 0.000 13 5 no 0.000 0 0
1 92 LEU QD 18 no 100.0 100.0 8.837 8.837 0.000 18 6 no 0.007 0 0
1 93 ARG QG 125 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 94 GLU QB 118 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 94 GLU QG 124 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 95 PRO QB 92 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.000 0 0
1 95 PRO QD 38 no 100.0 0.0 0.000 0.000 0.000 12 4 no 0.000 0 0
1 96 ASP QB 80 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.009 0 0
1 97 TRP QB 123 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 98 LYS QB 79 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 98 LYS QG 53 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 100 VAL QG 1 no 100.0 100.0 18.182 18.182 0.000 35 5 no 0.005 0 0
1 101 TYR QB 78 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 103 TYR QB 40 no 100.0 0.0 0.000 0.000 0.000 12 6 no 0.002 0 0
1 104 ILE QG 45 no 100.0 0.0 0.000 0.000 0.000 10 2 no 0.000 0 0
1 105 GLN QE 122 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 105 GLN QG 103 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 106 GLU QG 27 no 100.0 0.0 0.000 0.000 0.000 14 10 no 0.000 0 0
1 107 PHE QB 77 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 108 TYR QB 91 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.000 0 0
1 109 ARG QB 76 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 109 ARG QG 52 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.019 0 0
1 110 CYS QB 75 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.015 0 0
1 111 LEU QB 15 no 100.0 100.0 2.634 2.634 0.000 20 10 no 0.001 0 0
1 111 LEU QD 4 no 100.0 100.0 16.005 16.005 0.000 31 10 no 0.002 0 0
1 112 VAL QG 22 no 100.0 100.0 11.856 11.856 0.000 15 2 no 0.000 0 0
1 114 LYS QB 25 no 100.0 0.0 0.000 0.000 0.000 14 2 no 0.026 0 0
1 114 LYS QD 121 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 115 GLY QA 136 no 100.0 100.0 0.521 0.521 0.000 1 0 no 0.000 0 0
1 116 LEU QB 21 no 100.0 100.0 1.580 1.580 0.000 17 10 no 0.000 0 0
1 116 LEU QD 6 no 100.0 100.0 14.972 14.972 0.000 29 12 no 0.003 0 0
1 117 VAL QG 14 no 100.0 100.0 16.400 16.400 0.000 20 7 no 0.000 0 0
stop_
save_
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