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 |
|
|
543718 |
2lr6   |
18349 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2lr6
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 150
_Stereo_assign_list.Swap_count 0
_Stereo_assign_list.Swap_percentage 0.0
_Stereo_assign_list.Deassign_count 4
_Stereo_assign_list.Deassign_percentage 2.7
_Stereo_assign_list.Model_count 20
_Stereo_assign_list.Total_e_low_states 6.983
_Stereo_assign_list.Total_e_high_states 47.514
_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 4 MET QB 124 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.156 0 0
1 5 ASP QB 123 no 100.0 0.0 0.000 0.002 0.002 4 0 no 0.150 0 0
1 6 GLU QB 122 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.052 0 0
1 10 LEU QB 150 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 12 LEU QD 81 no 0.0 0.0 0.000 0.001 0.001 6 0 no 0.112 0 0
1 17 SER QB 80 no 100.0 0.0 0.000 0.004 0.004 6 0 no 0.137 0 0
1 21 LEU QB 121 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 22 ASP QB 149 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 25 LYS QB 120 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.064 0 0
1 26 GLN QB 119 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.115 0 0
1 26 GLN QG 148 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.069 0 0
1 29 ASN QB 51 no 100.0 0.0 0.000 0.005 0.005 10 4 no 0.197 0 0
1 29 ASN QD 128 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.067 0 0
1 31 PHE QB 147 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.022 0 0
1 31 PHE QD 61 no 70.0 28.3 0.646 2.285 1.638 7 2 yes 1.223 6 29
1 32 ASN QD 44 no 100.0 100.0 2.237 2.237 0.000 10 0 no 0.050 0 0
1 33 ILE QG 79 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 34 LEU QB 87 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 34 LEU QD 2 no 100.0 0.0 0.000 0.000 0.000 24 8 no 0.035 0 0
1 35 ARG QB 118 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.013 0 0
1 35 ARG QD 117 no 100.0 0.0 0.000 0.007 0.007 4 0 no 0.356 0 0
1 37 ASN QB 30 no 100.0 0.0 0.000 0.000 0.000 12 4 no 0.054 0 0
1 37 ASN QD 29 no 100.0 0.0 0.000 0.001 0.001 12 4 no 0.107 0 0
1 38 ASP QB 116 no 100.0 0.0 0.000 0.003 0.003 4 0 no 0.100 0 0
1 39 PHE QB 12 no 100.0 99.7 0.525 0.527 0.002 17 4 no 0.062 0 0
1 41 PRO QD 115 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.039 0 0
1 41 PRO QG 146 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.034 0 0
1 43 PHE QB 86 no 100.0 0.0 0.000 0.004 0.004 6 4 no 0.194 0 0
1 44 LEU QB 145 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 44 LEU QD 78 no 100.0 0.0 0.000 0.002 0.002 6 0 no 0.122 0 0
1 46 GLU QB 144 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 47 VAL QG 16 no 100.0 0.0 0.000 0.010 0.010 16 4 no 0.332 0 0
1 48 LYS QB 114 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.042 0 0
1 49 LEU QB 143 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 49 LEU QD 49 no 95.0 0.0 0.000 1.435 1.435 10 2 yes 2.245 10 19
1 51 PHE QB 21 no 100.0 99.9 3.388 3.392 0.004 12 0 no 0.099 0 0
1 52 LYS QB 43 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.021 0 0
1 53 CYS QB 14 no 100.0 100.0 0.696 0.696 0.000 16 2 no 0.048 0 0
1 54 ASP QB 113 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.053 0 0
1 55 GLY QA 42 no 0.0 0.0 0.000 0.001 0.001 10 0 no 0.064 0 0
1 56 GLU QB 142 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 57 ILE QG 55 no 100.0 99.9 0.796 0.797 0.001 9 0 no 0.063 0 0
1 58 LYS QB 23 no 100.0 0.0 0.000 0.000 0.000 12 2 no 0.048 0 0
1 58 LYS QD 41 no 100.0 100.0 1.258 1.259 0.000 10 0 no 0.064 0 0
1 58 LYS QE 77 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.025 0 0
1 60 PHE QB 48 no 100.0 99.9 0.609 0.609 0.000 10 2 no 0.041 0 0
1 61 SER QB 76 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.027 0 0
1 64 GLN QB 75 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.030 0 0
1 66 LEU QB 112 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 66 LEU QD 47 no 100.0 0.0 0.000 0.002 0.002 10 2 no 0.160 0 0
1 67 ARG QB 111 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 68 LYS QB 110 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.008 0 0
1 68 LYS QG 40 no 100.0 0.0 0.000 0.004 0.004 10 0 no 0.289 0 0
1 69 PHE QB 18 no 100.0 99.9 0.926 0.927 0.001 15 0 no 0.070 0 0
1 72 GLN QB 74 no 100.0 100.0 0.299 0.299 0.000 6 0 no 0.021 0 0
1 72 GLN QG 73 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 73 LYS QB 4 no 100.0 99.9 3.824 3.827 0.004 23 8 no 0.103 0 0
1 73 LYS QE 126 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
1 76 MET QB 28 no 100.0 0.0 0.000 0.002 0.002 12 4 no 0.103 0 0
1 76 MET QG 5 no 100.0 99.8 0.804 0.806 0.002 22 2 no 0.079 0 0
1 77 LYS QB 141 no 100.0 0.0 0.000 0.003 0.003 2 0 no 0.234 0 0
1 78 GLU QB 59 no 100.0 99.9 0.615 0.616 0.000 8 0 no 0.047 0 0
1 79 LEU QB 9 no 100.0 99.3 2.396 2.412 0.016 21 6 no 0.166 0 0
1 79 LEU QD 7 no 100.0 0.0 0.000 0.001 0.001 22 12 no 0.099 0 0
1 80 LEU QB 85 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 80 LEU QD 53 no 100.0 0.0 0.000 0.007 0.007 10 6 no 0.208 0 0
1 81 LYS QG 20 no 100.0 0.0 0.000 0.036 0.036 12 0 no 0.379 0 0
1 82 ASP QB 34 no 100.0 99.7 0.308 0.309 0.001 11 0 no 0.105 0 0
1 83 VAL QG 32 no 100.0 0.0 0.000 0.001 0.001 12 8 no 0.094 0 0
1 84 LEU QB 109 no 100.0 0.0 0.000 0.002 0.002 4 0 no 0.101 0 0
1 85 PRO QD 140 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.068 0 0
1 86 GLN QB 72 no 100.0 100.0 0.684 0.684 0.000 6 0 no 0.056 0 0
1 86 GLN QE 108 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.088 0 0
1 87 LYS QB 107 no 0.0 0.0 0.000 0.019 0.019 4 0 no 0.326 0 0
1 88 GLU QB 106 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.001 0 0
2 4 MET QB 105 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.126 0 0
2 5 ASP QB 104 no 0.0 0.0 0.000 0.004 0.004 4 0 no 0.162 0 0
2 6 GLU QB 103 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.057 0 0
2 10 LEU QB 139 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.015 0 0
2 12 LEU QD 71 no 0.0 0.0 0.000 0.003 0.003 6 0 no 0.153 0 0
2 17 SER QB 70 no 100.0 0.0 0.000 0.009 0.009 6 0 no 0.159 0 0
2 21 LEU QB 102 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
2 22 ASP QB 138 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 25 LYS QB 101 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.125 0 0
2 26 GLN QB 100 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
2 26 GLN QG 137 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 29 ASN QB 50 no 0.0 0.0 0.000 0.006 0.006 10 4 no 0.290 0 0
2 29 ASN QD 127 no 100.0 0.0 0.000 0.001 0.001 4 4 no 0.094 0 0
2 31 PHE QB 136 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.092 0 0
2 31 PHE QD 60 no 55.0 15.8 0.413 2.620 2.207 7 2 yes 1.431 9 35
2 32 ASN QD 39 no 100.0 100.0 2.262 2.262 0.001 10 0 no 0.075 0 0
2 33 ILE QG 69 no 100.0 0.0 0.000 0.001 0.001 6 0 no 0.101 0 0
2 34 LEU QB 84 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.004 0 0
2 34 LEU QD 1 no 95.0 0.0 0.000 0.003 0.003 24 8 no 0.159 0 0
2 35 ARG QB 99 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.052 0 0
2 35 ARG QD 98 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.109 0 0
2 37 ASN QB 27 no 100.0 0.0 0.000 0.000 0.000 12 4 no 0.083 0 0
2 37 ASN QD 26 no 0.0 0.0 0.000 0.001 0.001 12 4 no 0.099 0 0
2 38 ASP QB 97 no 100.0 0.0 0.000 0.003 0.003 4 0 no 0.101 0 0
2 39 PHE QB 11 no 100.0 99.6 0.543 0.545 0.002 17 4 no 0.095 0 0
2 41 PRO QD 96 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.043 0 0
2 41 PRO QG 135 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 43 PHE QB 83 no 100.0 0.0 0.000 0.009 0.009 6 4 no 0.332 0 0
2 44 LEU QB 134 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 44 LEU QD 68 no 0.0 0.0 0.000 0.001 0.001 6 0 no 0.107 0 0
2 46 GLU QB 133 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 47 VAL QG 15 no 0.0 0.0 0.000 0.005 0.005 16 4 no 0.194 0 0
2 48 LYS QB 95 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.092 0 0
2 49 LEU QB 132 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 49 LEU QD 46 no 95.0 0.0 0.000 1.354 1.354 10 2 yes 2.178 9 19
2 51 PHE QB 19 no 100.0 99.8 3.649 3.654 0.006 12 0 no 0.133 0 0
2 52 LYS QB 38 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.000 0 0
2 53 CYS QB 13 no 100.0 99.9 0.666 0.666 0.000 16 2 no 0.064 0 0
2 54 ASP QB 94 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.051 0 0
2 55 GLY QA 37 no 100.0 0.0 0.000 0.002 0.002 10 0 no 0.086 0 0
2 56 GLU QB 131 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 57 ILE QG 54 no 100.0 99.9 0.787 0.788 0.001 9 0 no 0.059 0 0
2 58 LYS QB 22 no 100.0 0.0 0.000 0.000 0.000 12 2 no 0.064 0 0
2 58 LYS QD 36 no 100.0 100.0 1.224 1.225 0.001 10 0 no 0.073 0 0
2 58 LYS QE 67 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.025 0 0
2 60 PHE QB 45 no 100.0 100.0 0.411 0.411 0.000 10 2 no 0.042 0 0
2 61 SER QB 66 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.056 0 0
2 64 GLN QB 65 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.046 0 0
2 66 LEU QB 56 no 95.0 99.7 0.774 0.777 0.003 9 2 no 0.217 0 0
2 66 LEU QD 25 no 0.0 0.0 0.000 0.001 0.001 12 4 no 0.056 0 0
2 67 ARG QB 93 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
2 68 LYS QB 92 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.015 0 0
2 68 LYS QG 35 no 100.0 0.0 0.000 0.003 0.003 10 0 no 0.258 0 0
2 69 PHE QB 17 no 100.0 99.9 0.925 0.926 0.001 15 0 no 0.045 0 0
2 72 GLN QB 64 no 100.0 100.0 0.303 0.303 0.000 6 0 no 0.030 0 0
2 72 GLN QG 63 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
2 73 LYS QB 3 no 100.0 99.9 4.134 4.138 0.003 23 6 no 0.108 0 0
2 73 LYS QE 125 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
2 76 MET QB 24 no 100.0 0.0 0.000 0.002 0.002 12 4 no 0.095 0 0
2 76 MET QG 58 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.037 0 0
2 77 LYS QB 130 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 78 GLU QB 57 no 100.0 99.9 0.622 0.623 0.001 8 0 no 0.072 0 0
2 79 LEU QB 8 no 100.0 99.2 2.210 2.228 0.018 21 6 no 0.172 0 0
2 79 LEU QD 6 no 0.0 0.0 0.000 0.001 0.001 22 12 no 0.094 0 0
2 80 LEU QB 82 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
2 80 LEU QD 52 no 100.0 0.0 0.000 0.006 0.006 10 6 no 0.183 0 0
2 81 LYS QG 10 no 100.0 91.2 0.578 0.634 0.056 17 0 no 0.463 0 0
2 82 ASP QB 33 no 100.0 99.9 0.373 0.373 0.000 11 0 no 0.050 0 0
2 83 VAL QG 31 no 100.0 0.0 0.000 0.001 0.001 12 8 no 0.068 0 0
2 84 LEU QB 91 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.090 0 0
2 85 PRO QD 129 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.053 0 0
2 86 GLN QB 62 no 100.0 100.0 0.645 0.645 0.000 6 0 no 0.014 0 0
2 86 GLN QE 90 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.024 0 0
2 87 LYS QB 89 no 100.0 0.0 0.000 0.034 0.034 4 0 no 0.365 0 0
2 88 GLU QB 88 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.048 0 0
stop_
save_
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