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 |
|
|
405373 |
1x5k   |
11111 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_1x5k
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 133
_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 0.017
_Stereo_assign_list.Total_e_high_states 302.674
_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 GLU QB 44 no 100.0 100.0 2.363 2.363 0.000 11 3 no 0.013 0 0
1 15 GLU QG 131 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 16 LEU QB 17 no 100.0 100.0 2.743 2.743 0.000 16 7 no 0.007 0 0
1 16 LEU QD 41 no 100.0 0.0 0.000 0.000 0.000 12 4 no 0.010 0 0
1 17 VAL QG 6 no 100.0 100.0 25.533 25.534 0.001 29 13 no 0.078 0 0
1 18 PRO QB 19 no 100.0 100.0 5.371 5.371 0.000 15 2 no 0.009 0 0
1 18 PRO QD 20 no 100.0 100.0 2.594 2.594 0.000 15 6 no 0.023 0 0
1 18 PRO QG 67 no 100.0 100.0 1.471 1.471 0.000 8 1 no 0.010 0 0
1 20 SER QB 130 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 21 PRO QB 129 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 21 PRO QG 128 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 22 PRO QB 71 no 100.0 0.0 0.000 0.000 0.000 8 2 no 0.001 0 0
1 22 PRO QD 104 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.001 0 0
1 22 PRO QG 55 no 100.0 100.0 2.453 2.453 0.000 9 2 no 0.009 0 0
1 23 LYS QB 83 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 23 LYS QG 33 no 100.0 100.0 1.468 1.468 0.000 12 0 no 0.000 0 0
1 24 ASP QB 103 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.005 0 0
1 25 VAL QG 5 no 100.0 100.0 26.646 26.646 0.000 33 12 no 0.004 0 0
1 27 VAL QG 2 no 100.0 100.0 30.628 30.628 0.000 42 15 no 0.007 0 0
1 28 VAL QG 9 no 100.0 100.0 6.083 6.084 0.000 23 4 no 0.014 0 0
1 29 SER QB 51 no 100.0 0.0 0.000 0.000 0.000 10 2 no 0.037 0 0
1 30 LYS QB 75 no 100.0 0.0 0.000 0.001 0.001 8 4 no 0.099 0 0
1 30 LYS QD 40 no 5.0 0.0 0.000 0.002 0.002 12 4 no 0.118 0 0
1 30 LYS QE 102 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 30 LYS QG 32 no 100.0 0.0 0.000 0.001 0.001 12 0 no 0.092 0 0
1 31 GLU QB 101 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 33 LYS QB 82 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.061 0 0
1 33 LYS QD 127 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.080 0 0
1 33 LYS QG 126 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 34 PRO QB 76 no 100.0 100.0 0.623 0.623 0.000 7 4 no 0.000 0 0
1 34 PRO QD 54 no 100.0 100.0 1.306 1.306 0.000 9 2 no 0.030 0 0
1 34 PRO QG 74 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.005 0 0
1 35 LYS QB 21 no 100.0 100.0 1.519 1.520 0.000 14 2 no 0.041 0 0
1 35 LYS QG 50 no 100.0 0.0 0.000 0.000 0.000 10 2 no 0.017 0 0
1 37 ILE QG 10 no 100.0 100.0 1.374 1.374 0.000 21 5 no 0.007 0 0
1 38 ILE QG 18 no 100.0 100.0 1.414 1.414 0.000 15 2 no 0.002 0 0
1 39 VAL QG 4 no 100.0 100.0 31.923 31.923 0.000 38 11 no 0.018 0 0
1 40 ASN QB 36 no 100.0 100.0 5.605 5.605 0.000 12 3 no 0.046 0 0
1 40 ASN QD 90 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.046 0 0
1 41 TRP QB 28 no 100.0 100.0 2.214 2.214 0.000 13 5 no 0.001 0 0
1 42 GLN QB 89 no 100.0 0.0 0.000 0.001 0.001 6 4 no 0.129 0 0
1 42 GLN QE 133 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 42 GLN QG 108 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.001 0 0
1 43 PRO QD 30 no 100.0 99.9 0.796 0.797 0.001 13 10 no 0.129 0 0
1 44 PRO QG 125 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 45 SER QB 124 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 46 GLU QB 123 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 48 ASN QD 35 no 100.0 0.0 0.000 0.000 0.000 12 2 no 0.010 0 0
1 49 GLY QA 122 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.022 0 0
1 50 LYS QG 100 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.003 0 0
1 51 ILE QG 66 no 100.0 100.0 1.895 1.895 0.000 8 0 no 0.002 0 0
1 53 GLY QA 121 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 54 TYR QB 16 no 100.0 100.0 2.017 2.017 0.000 16 4 no 0.012 0 0
1 55 ILE QG 70 no 100.0 0.0 0.000 0.000 0.000 8 2 no 0.040 0 0
1 56 ILE QG 120 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 57 TYR QB 39 no 100.0 100.0 1.953 1.953 0.000 12 4 no 0.000 0 0
1 58 TYR QB 81 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 59 SER QB 65 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.020 0 0
1 61 ASP QB 99 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 62 VAL QG 11 no 100.0 100.0 15.434 15.434 0.000 20 6 no 0.015 0 0
1 63 ASN QB 88 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.000 0 0
1 63 ASN QD 107 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
1 65 GLU QB 25 no 100.0 100.0 2.557 2.557 0.000 13 0 no 0.010 0 0
1 65 GLU QG 98 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 66 ILE QG 119 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 67 HIS QB 80 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 68 ASP QB 79 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 69 TRP QB 22 no 100.0 100.0 2.478 2.478 0.000 14 3 no 0.000 0 0
1 70 VAL QG 13 no 100.0 100.0 4.405 4.405 0.000 18 5 no 0.000 0 0
1 71 ILE QG 31 no 100.0 100.0 1.847 1.847 0.000 12 0 no 0.003 0 0
1 72 GLU QB 12 no 100.0 100.0 1.452 1.452 0.000 18 3 no 0.009 0 0
1 72 GLU QG 49 no 100.0 0.0 0.000 0.000 0.000 10 2 no 0.000 0 0
1 73 PRO QB 56 no 100.0 100.0 2.726 2.726 0.000 9 3 no 0.002 0 0
1 73 PRO QD 97 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 73 PRO QG 91 no 100.0 100.0 1.373 1.373 0.001 5 0 no 0.043 0 0
1 74 VAL QG 3 no 100.0 100.0 33.222 33.222 0.000 39 12 no 0.030 0 0
1 75 VAL QG 24 no 100.0 100.0 9.007 9.007 0.000 14 5 no 0.000 0 0
1 76 GLY QA 132 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 78 ARG QB 42 no 100.0 100.0 0.607 0.607 0.000 12 5 no 0.003 0 0
1 78 ARG QD 34 no 0.0 0.0 0.000 0.001 0.001 12 2 no 0.079 0 0
1 79 LEU QB 118 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 79 LEU QD 8 no 100.0 100.0 9.602 9.602 0.000 28 6 no 0.004 0 0
1 81 HIS QB 14 no 100.0 100.0 3.125 3.125 0.000 18 6 no 0.009 0 0
1 82 GLN QG 48 no 100.0 0.0 0.000 0.000 0.000 10 2 no 0.007 0 0
1 83 ILE QG 26 no 100.0 100.0 0.871 0.871 0.000 13 1 no 0.006 0 0
1 84 GLN QB 117 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 84 GLN QG 45 no 100.0 0.0 0.000 0.001 0.001 10 0 no 0.085 0 0
1 85 GLU QG 96 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 86 LEU QD 7 no 100.0 100.0 19.078 19.078 0.000 28 2 no 0.017 0 0
1 88 LEU QB 38 no 100.0 100.0 0.723 0.723 0.000 12 4 no 0.023 0 0
1 88 LEU QD 1 no 100.0 100.0 13.710 13.710 0.000 44 16 no 0.019 0 0
1 89 ASP QB 57 no 100.0 100.0 4.763 4.763 0.000 9 4 no 0.014 0 0
1 91 PRO QB 78 no 100.0 100.0 1.062 1.062 0.000 6 0 no 0.005 0 0
1 91 PRO QD 116 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 91 PRO QG 115 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 92 TYR QB 64 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.006 0 0
1 93 TYR QB 15 no 100.0 100.0 1.314 1.314 0.000 16 2 no 0.002 0 0
1 94 PHE QB 43 no 100.0 100.0 1.103 1.103 0.000 11 2 no 0.003 0 0
1 95 LYS QB 27 no 100.0 100.0 0.953 0.953 0.000 13 2 no 0.001 0 0
1 95 LYS QE 95 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.002 0 0
1 96 ILE QG 63 no 5.0 99.3 0.000 0.000 0.000 8 0 no 0.004 0 0
1 97 GLN QB 114 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.008 0 0
1 97 GLN QE 73 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.010 0 0
1 99 ARG QB 47 no 100.0 100.0 1.018 1.018 0.000 10 2 no 0.023 0 0
1 99 ARG QD 87 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.025 0 0
1 99 ARG QG 113 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.030 0 0
1 100 ASN QB 77 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.021 0 0
1 100 ASN QD 69 no 100.0 0.0 0.000 0.000 0.000 8 2 no 0.017 0 0
1 102 LYS QB 106 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
1 102 LYS QG 53 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.061 0 0
1 103 GLY QA 86 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.014 0 0
1 104 MET QB 72 no 95.0 98.8 0.253 0.256 0.003 8 4 no 0.245 0 0
1 104 MET QG 62 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.035 0 0
1 105 GLY QA 29 no 100.0 100.0 2.199 2.199 0.000 13 10 no 0.001 0 0
1 106 PRO QB 112 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.058 0 0
1 106 PRO QD 52 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.000 0 0
1 106 PRO QG 111 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 107 MET QB 61 no 100.0 100.0 0.399 0.399 0.000 8 0 no 0.006 0 0
1 107 MET QG 110 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 108 SER QB 68 no 100.0 0.0 0.000 0.000 0.000 8 2 no 0.000 0 0
1 109 GLU QB 109 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 109 GLU QG 94 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.104 0 0
1 112 GLN QB 93 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.002 0 0
1 112 GLN QG 60 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 113 PHE QB 37 no 100.0 0.0 0.000 0.000 0.000 12 4 no 0.000 0 0
1 114 ARG QB 92 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 114 ARG QG 59 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 116 PRO QB 105 no 100.0 100.0 1.393 1.393 0.000 4 1 no 0.000 0 0
1 116 PRO QD 58 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 116 PRO QG 85 no 100.0 100.0 1.441 1.441 0.000 6 2 no 0.001 0 0
1 117 LYS QB 46 no 100.0 100.0 2.858 2.858 0.000 10 1 no 0.002 0 0
1 117 LYS QD 84 no 100.0 100.0 0.819 0.819 0.000 6 2 no 0.015 0 0
1 117 LYS QG 23 no 100.0 99.8 0.870 0.871 0.001 14 4 no 0.051 0 0
stop_
save_
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