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 |
|
|
415089 |
2d88   |
11143 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2d88
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 141
_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 0.005
_Stereo_assign_list.Total_e_high_states 334.940
_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 10 ARG QB 141 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 10 ARG QG 140 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 12 SER QB 133 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.006 0 0
1 13 LYS QG 129 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 14 LEU QB 69 no 100.0 100.0 0.481 0.481 0.000 11 6 no 0.000 0 0
1 14 LEU QD 5 no 100.0 100.0 31.314 31.315 0.000 38 10 no 0.027 0 0
1 15 LEU QB 41 no 100.0 100.0 1.174 1.174 0.000 16 9 no 0.000 0 0
1 15 LEU QD 10 no 100.0 100.0 14.525 14.525 0.000 29 13 no 0.006 0 0
1 16 GLY QA 68 no 100.0 100.0 3.140 3.140 0.000 11 6 no 0.000 0 0
1 17 TRP QB 36 no 100.0 100.0 0.886 0.887 0.000 16 2 no 0.017 0 0
1 18 CYS QB 17 no 100.0 100.0 3.574 3.574 0.000 22 7 no 0.025 0 0
1 19 GLN QB 82 no 100.0 0.0 0.000 0.000 0.000 10 6 no 0.000 0 0
1 19 GLN QE 26 no 100.0 100.0 0.498 0.498 0.000 19 11 no 0.003 0 0
1 19 GLN QG 34 no 100.0 100.0 2.481 2.481 0.000 17 8 no 0.006 0 0
1 20 ARG QB 51 no 100.0 100.0 2.717 2.717 0.000 13 4 no 0.000 0 0
1 20 ARG QD 139 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 20 ARG QG 128 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.005 0 0
1 21 GLN QB 111 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 21 GLN QE 47 no 100.0 0.0 0.000 0.000 0.000 14 4 no 0.075 0 0
1 21 GLN QG 94 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.003 0 0
1 23 ASP QB 93 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.008 0 0
1 24 GLY QA 138 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 25 TYR QB 29 no 100.0 100.0 2.242 2.242 0.000 18 4 no 0.003 0 0
1 28 VAL QG 1 no 100.0 100.0 25.055 25.055 0.000 40 10 no 0.007 0 0
1 29 ASN QB 100 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.076 0 0
1 29 ASN QD 99 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.076 0 0
1 30 VAL QG 3 no 100.0 100.0 26.425 26.425 0.000 39 13 no 0.006 0 0
1 32 ASP QB 127 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 33 LEU QB 80 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.008 0 0
1 33 LEU QD 12 no 100.0 100.0 13.206 13.206 0.000 27 13 no 0.006 0 0
1 35 MET QB 126 no 0.0 0.0 0.000 0.000 0.000 4 0 no 0.022 0 0
1 35 MET QG 110 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 36 SER QB 39 no 100.0 0.0 0.000 0.000 0.000 16 4 no 0.002 0 0
1 37 TRP QB 92 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.032 0 0
1 38 LYS QB 32 no 100.0 100.0 2.528 2.528 0.000 17 5 no 0.000 0 0
1 38 LYS QD 96 no 100.0 0.0 0.000 0.001 0.001 8 2 no 0.129 0 0
1 38 LYS QE 115 no 100.0 0.0 0.000 0.000 0.000 6 6 no 0.011 0 0
1 38 LYS QG 95 no 100.0 0.0 0.000 0.000 0.000 8 2 no 0.000 0 0
1 39 SER QB 91 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 40 GLY QA 101 no 100.0 0.0 0.000 0.000 0.000 8 8 no 0.000 0 0
1 41 LEU QB 30 no 100.0 100.0 0.624 0.624 0.000 18 8 no 0.000 0 0
1 41 LEU QD 13 no 100.0 100.0 15.885 15.885 0.000 27 14 no 0.009 0 0
1 43 LEU QB 63 no 100.0 0.0 0.000 0.000 0.000 12 4 no 0.000 0 0
1 43 LEU QD 4 no 100.0 100.0 28.254 28.254 0.000 38 6 no 0.007 0 0
1 44 CYS QB 18 no 100.0 100.0 1.536 1.536 0.000 21 4 no 0.001 0 0
1 46 ILE QG 109 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.012 0 0
1 47 ILE QG 66 no 100.0 100.0 0.688 0.688 0.000 11 2 no 0.006 0 0
1 48 HIS QB 38 no 100.0 0.0 0.000 0.000 0.000 16 4 no 0.000 0 0
1 49 ARG QB 74 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.000 0 0
1 49 ARG QG 108 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 50 TYR QB 90 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 51 ARG QG 131 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
1 52 PRO QB 116 no 100.0 100.0 0.540 0.540 0.000 5 0 no 0.002 0 0
1 52 PRO QD 85 no 100.0 99.9 1.207 1.208 0.001 9 0 no 0.042 0 0
1 53 ASP QB 125 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.011 0 0
1 54 LEU QB 62 no 100.0 0.0 0.000 0.000 0.000 12 4 no 0.000 0 0
1 54 LEU QD 7 no 100.0 100.0 8.646 8.646 0.000 31 14 no 0.002 0 0
1 55 ILE QG 114 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.000 0 0
1 56 ASP QB 46 no 100.0 100.0 1.514 1.514 0.000 14 4 no 0.017 0 0
1 57 PHE QB 28 no 100.0 100.0 1.236 1.236 0.000 18 4 no 0.000 0 0
1 59 SER QB 98 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.017 0 0
1 60 LEU QB 53 no 100.0 100.0 2.340 2.340 0.000 13 6 no 0.007 0 0
1 60 LEU QD 6 no 100.0 100.0 18.086 18.086 0.000 35 14 no 0.014 0 0
1 61 ASP QB 61 no 100.0 0.0 0.000 0.000 0.000 12 4 no 0.015 0 0
1 62 GLU QB 113 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.000 0 0
1 62 GLU QG 112 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.003 0 0
1 63 GLN QB 124 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 63 GLN QG 107 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.001 0 0
1 64 ASN QB 24 no 100.0 100.0 1.444 1.444 0.000 19 6 no 0.009 0 0
1 64 ASN QD 19 no 100.0 100.0 1.081 1.081 0.000 21 6 no 0.015 0 0
1 65 VAL QG 23 no 100.0 100.0 18.577 18.577 0.000 19 2 no 0.000 0 0
1 67 LYS QG 89 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 68 ASN QB 25 no 100.0 100.0 1.239 1.239 0.000 19 8 no 0.000 0 0
1 68 ASN QD 22 no 100.0 100.0 1.015 1.015 0.000 20 8 no 0.009 0 0
1 69 ASN QB 40 no 100.0 0.0 0.000 0.000 0.000 16 8 no 0.000 0 0
1 69 ASN QD 8 no 100.0 100.0 3.474 3.474 0.000 30 11 no 0.000 0 0
1 70 GLN QB 45 no 100.0 0.0 0.000 0.000 0.000 14 4 no 0.013 0 0
1 70 GLN QE 44 no 100.0 0.0 0.000 0.000 0.000 14 4 no 0.003 0 0
1 70 GLN QG 106 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.005 0 0
1 71 LEU QB 52 no 100.0 100.0 0.244 0.244 0.000 13 5 no 0.000 0 0
1 71 LEU QD 33 no 100.0 100.0 9.389 9.389 0.000 17 8 no 0.000 0 0
1 73 PHE QB 81 no 100.0 0.0 0.000 0.000 0.000 10 6 no 0.000 0 0
1 74 ASP QB 84 no 100.0 100.0 0.443 0.443 0.000 9 0 no 0.000 0 0
1 75 ILE QG 42 no 100.0 100.0 0.896 0.896 0.000 14 2 no 0.014 0 0
1 77 GLU QB 123 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 77 GLU QG 77 no 100.0 0.0 0.000 0.000 0.000 10 2 no 0.013 0 0
1 78 LYS QB 58 no 100.0 100.0 0.269 0.269 0.000 12 3 no 0.001 0 0
1 78 LYS QG 122 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 79 GLU QB 49 no 100.0 100.0 0.627 0.627 0.000 14 6 no 0.009 0 0
1 79 GLU QG 48 no 100.0 100.0 0.791 0.791 0.000 14 6 no 0.003 0 0
1 80 LEU QB 15 no 100.0 100.0 2.065 2.065 0.000 24 6 no 0.012 0 0
1 80 LEU QD 9 no 100.0 100.0 12.534 12.534 0.000 29 9 no 0.002 0 0
1 82 ILE QG 57 no 100.0 0.0 0.000 0.000 0.000 12 2 no 0.001 0 0
1 83 SER QB 137 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 84 PRO QB 88 no 100.0 100.0 0.396 0.396 0.000 8 0 no 0.012 0 0
1 84 PRO QD 56 no 100.0 99.7 0.453 0.454 0.001 12 2 no 0.054 0 0
1 84 PRO QG 117 no 100.0 100.0 1.238 1.238 0.000 5 2 no 0.000 0 0
1 85 ILE QG 60 no 100.0 0.0 0.000 0.000 0.000 12 4 no 0.000 0 0
1 86 MET QB 136 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 86 MET QG 132 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 88 GLY QA 14 no 100.0 100.0 1.311 1.311 0.000 26 13 no 0.013 0 0
1 89 LYS QB 105 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.002 0 0
1 89 LYS QG 104 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.043 0 0
1 90 GLU QB 121 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 90 GLU QG 103 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 91 MET QB 20 no 100.0 100.0 0.582 0.582 0.000 21 11 no 0.000 0 0
1 94 VAL QG 27 no 100.0 100.0 7.085 7.085 0.000 18 4 no 0.050 0 0
1 95 GLY QA 135 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 96 GLU QG 79 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.000 0 0
1 97 PRO QB 50 no 100.0 100.0 1.097 1.097 0.000 13 4 no 0.004 0 0
1 97 PRO QD 11 no 100.0 100.0 0.874 0.874 0.000 27 10 no 0.021 0 0
1 97 PRO QG 37 no 100.0 100.0 0.286 0.286 0.000 16 4 no 0.021 0 0
1 98 ASP QB 55 no 100.0 100.0 1.254 1.254 0.000 12 2 no 0.006 0 0
1 99 LYS QD 134 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.001 0 0
1 100 LEU QB 67 no 100.0 100.0 0.129 0.129 0.000 11 4 no 0.000 0 0
1 100 LEU QD 64 no 100.0 100.0 7.494 7.494 0.000 12 6 no 0.001 0 0
1 101 SER QB 76 no 100.0 0.0 0.000 0.000 0.000 10 2 no 0.012 0 0
1 102 MET QB 75 no 100.0 0.0 0.000 0.000 0.000 10 2 no 0.002 0 0
1 102 MET QG 21 no 100.0 0.0 0.000 0.000 0.000 20 8 no 0.000 0 0
1 103 VAL QG 16 no 100.0 100.0 17.916 17.916 0.000 22 6 no 0.006 0 0
1 104 MET QB 83 no 100.0 100.0 0.396 0.396 0.000 9 0 no 0.000 0 0
1 104 MET QG 43 no 100.0 0.0 0.000 0.000 0.000 14 4 no 0.001 0 0
1 105 TYR QB 73 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.000 0 0
1 106 LEU QB 97 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
1 106 LEU QD 2 no 100.0 100.0 23.547 23.547 0.000 39 12 no 0.007 0 0
1 108 GLN QB 59 no 100.0 0.0 0.000 0.000 0.000 12 4 no 0.000 0 0
1 108 GLN QE 78 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.000 0 0
1 108 GLN QG 72 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.023 0 0
1 109 PHE QB 31 no 100.0 100.0 1.951 1.951 0.000 17 3 no 0.001 0 0
1 110 TYR QB 65 no 100.0 100.0 0.834 0.834 0.000 11 2 no 0.003 0 0
1 111 GLU QB 87 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.038 0 0
1 111 GLU QG 71 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.006 0 0
1 112 MET QB 120 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 112 MET QG 70 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.029 0 0
1 113 PHE QB 54 no 100.0 100.0 2.099 2.099 0.000 12 0 no 0.014 0 0
1 114 LYS QB 35 no 100.0 100.0 1.103 1.103 0.000 16 2 no 0.007 0 0
1 114 LYS QD 130 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
1 114 LYS QG 86 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 115 ASP QB 119 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 116 SER QB 102 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.006 0 0
1 117 GLY QA 118 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.031 0 0
stop_
save_
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