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 |
|
|
547453 |
2lhh   |
17849 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2lhh
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 138
_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 0.026
_Stereo_assign_list.Total_e_high_states 75.015
_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 3 ASN QB 138 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 4 LEU QB 93 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 4 LEU QD 45 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.008 0 0
1 6 GLU QG 85 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 7 GLU QB 84 no 100.0 99.9 0.324 0.325 0.000 6 0 no 0.068 0 0
1 7 GLU QG 83 no 0.0 0.0 0.000 0.004 0.004 6 0 no 0.137 0 0
1 8 GLN QB 29 no 100.0 100.0 1.176 1.176 0.000 11 0 no 0.000 0 0
1 8 GLN QG 35 no 100.0 100.0 1.015 1.015 0.000 10 0 no 0.004 0 0
1 9 ILE QG 25 no 100.0 100.0 1.105 1.105 0.000 12 4 no 0.000 0 0
1 11 GLU QB 82 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 11 GLU QG 60 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 12 PHE QB 31 no 100.0 100.0 1.436 1.436 0.000 11 2 no 0.001 0 0
1 13 LYS QB 59 no 100.0 100.0 0.913 0.913 0.000 8 0 no 0.002 0 0
1 13 LYS QD 137 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 13 LYS QG 122 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 14 GLU QB 121 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 14 GLU QG 81 no 100.0 100.0 0.450 0.450 0.000 6 0 no 0.002 0 0
1 16 PHE QB 20 no 100.0 0.0 0.000 0.000 0.000 12 0 no 0.002 0 0
1 18 LEU QB 17 no 100.0 100.0 0.765 0.765 0.000 14 8 no 0.004 0 0
1 18 LEU QD 44 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.002 0 0
1 19 PHE QB 58 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.004 0 0
1 20 ASP QB 48 no 100.0 99.9 1.074 1.075 0.001 9 0 no 0.113 0 0
1 21 LYS QG 28 no 100.0 99.6 0.355 0.356 0.002 11 0 no 0.114 0 0
1 22 ASP QB 136 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 23 ASN QB 135 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 24 ASN QB 120 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 26 SER QB 26 no 100.0 0.0 0.000 0.000 0.000 12 6 no 0.040 0 0
1 27 ILE QG 119 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.007 0 0
1 28 SER QB 118 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.002 0 0
1 29 SER QB 65 no 100.0 0.0 0.000 0.000 0.000 8 2 no 0.009 0 0
1 30 SER QB 117 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 31 GLU QB 22 no 100.0 100.0 1.243 1.243 0.000 12 1 no 0.003 0 0
1 31 GLU QG 21 no 100.0 100.0 3.915 3.915 0.000 12 1 no 0.003 0 0
1 32 LEU QB 11 no 100.0 100.0 1.833 1.833 0.000 14 2 no 0.007 0 0
1 32 LEU QD 64 no 100.0 0.0 0.000 0.000 0.000 8 2 no 0.000 0 0
1 35 VAL QG 9 no 100.0 0.0 0.000 0.000 0.000 14 0 no 0.019 0 0
1 36 MET QB 14 no 100.0 100.0 0.406 0.406 0.000 14 4 no 0.009 0 0
1 36 MET QG 57 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 37 ARG QD 116 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 37 ARG QG 34 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.000 0 0
1 38 SER QB 115 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 39 LEU QB 19 no 100.0 100.0 4.846 4.846 0.000 13 4 no 0.005 0 0
1 39 LEU QD 7 no 100.0 0.0 0.000 0.000 0.000 16 4 no 0.020 0 0
1 41 LEU QD 56 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.021 0 0
1 42 SER QB 134 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 43 PRO QB 123 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.047 0 0
1 43 PRO QD 63 no 100.0 0.0 0.000 0.000 0.000 8 2 no 0.011 0 0
1 43 PRO QG 124 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.006 0 0
1 44 SER QB 80 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.025 0 0
1 45 GLU QG 13 no 100.0 0.0 0.000 0.000 0.000 14 4 no 0.012 0 0
1 47 GLU QB 79 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.007 0 0
1 48 VAL QG 1 no 100.0 100.0 15.983 15.983 0.000 32 6 no 0.047 0 0
1 49 ASN QD 12 no 100.0 100.0 0.731 0.731 0.000 14 4 no 0.004 0 0
1 50 ASP QB 62 no 0.0 0.0 0.000 0.000 0.000 8 2 no 0.008 0 0
1 51 LEU QB 30 no 100.0 100.0 2.279 2.279 0.000 11 2 no 0.008 0 0
1 51 LEU QD 43 no 100.0 100.0 3.362 3.362 0.000 10 4 no 0.001 0 0
1 53 ASN QB 18 no 100.0 99.8 1.147 1.149 0.002 13 3 no 0.072 0 0
1 53 ASN QD 70 no 100.0 100.0 1.618 1.618 0.000 7 3 no 0.000 0 0
1 54 GLU QB 61 no 100.0 0.0 0.000 0.000 0.000 8 2 no 0.005 0 0
1 54 GLU QG 86 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.034 0 0
1 55 ILE QG 55 no 100.0 100.0 3.909 3.909 0.000 8 0 no 0.015 0 0
1 56 ASP QB 47 no 100.0 100.0 2.480 2.480 0.000 9 0 no 0.018 0 0
1 57 VAL QG 10 no 100.0 100.0 8.488 8.488 0.000 14 2 no 0.000 0 0
1 58 ASP QB 78 no 100.0 100.0 1.015 1.015 0.000 6 0 no 0.008 0 0
1 59 GLY QA 133 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 60 ASN QB 132 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 60 ASN QD 8 no 100.0 100.0 0.555 0.555 0.000 15 10 no 0.007 0 0
1 61 HIS QB 131 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 62 GLN QB 5 no 100.0 100.0 1.252 1.252 0.000 17 8 no 0.015 0 0
1 62 GLN QE 69 no 100.0 0.0 0.000 0.000 0.000 8 8 no 0.000 0 0
1 62 GLN QG 16 no 100.0 100.0 1.727 1.727 0.000 14 8 no 0.007 0 0
1 63 ILE QG 77 no 100.0 100.0 1.499 1.499 0.000 6 0 no 0.013 0 0
1 64 GLU QB 114 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 64 GLU QG 54 no 100.0 100.0 0.856 0.856 0.000 8 0 no 0.002 0 0
1 65 PHE QB 113 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 66 SER QB 112 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 67 GLU QB 33 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.000 0 0
1 67 GLU QG 36 no 100.0 0.0 0.000 0.000 0.000 10 2 no 0.006 0 0
1 68 PHE QB 6 no 100.0 100.0 1.498 1.498 0.000 16 0 no 0.020 0 0
1 69 LEU QB 42 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.000 0 0
1 69 LEU QD 2 no 100.0 0.0 0.000 0.000 0.000 28 10 no 0.006 0 0
1 71 LEU QB 111 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.012 0 0
1 71 LEU QD 110 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 72 MET QB 130 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 72 MET QG 109 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 74 ARG QG 76 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 77 LYS QB 108 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.020 0 0
1 77 LYS QG 107 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.003 0 0
1 80 ASP QB 106 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.003 0 0
1 81 SER QB 105 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 82 GLU QB 104 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.001 0 0
1 82 GLU QG 103 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.052 0 0
1 83 GLN QB 41 no 100.0 0.0 0.000 0.001 0.001 10 4 no 0.143 0 0
1 83 GLN QE 92 no 100.0 0.0 0.000 0.001 0.001 6 4 no 0.143 0 0
1 85 LEU QB 91 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 85 LEU QD 4 no 100.0 100.0 3.291 3.291 0.000 26 8 no 0.035 0 0
1 86 LEU QD 75 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.007 0 0
1 87 GLU QB 74 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 89 PHE QB 129 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 90 LYS QE 90 no 0.0 0.0 0.000 0.000 0.000 6 4 no 0.064 0 0
1 90 LYS QG 27 no 0.0 0.0 0.000 0.000 0.000 12 8 no 0.064 0 0
1 91 VAL QG 53 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.028 0 0
1 92 PHE QB 73 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 93 ASP QB 24 no 100.0 0.0 0.000 0.000 0.000 12 4 no 0.024 0 0
1 94 LYS QB 40 no 100.0 0.0 0.000 0.001 0.001 10 4 no 0.167 0 0
1 94 LYS QE 89 no 100.0 0.0 0.000 0.002 0.002 6 4 no 0.167 0 0
1 94 LYS QG 52 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.028 0 0
1 95 ASN QB 128 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 96 GLY QA 102 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.028 0 0
1 97 ASP QB 101 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.075 0 0
1 98 GLY QA 127 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.008 0 0
1 99 LEU QB 39 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.049 0 0
1 99 LEU QD 38 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.000 0 0
1 100 ILE QG 126 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 101 SER QB 125 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 104 GLU QB 72 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 104 GLU QG 51 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.007 0 0
1 105 LEU QB 100 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 105 LEU QD 50 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.034 0 0
1 106 LYS QB 15 no 5.0 0.0 0.000 0.002 0.002 14 8 no 0.163 0 0
1 106 LYS QD 68 no 100.0 0.0 0.000 0.002 0.002 8 4 no 0.163 0 0
1 106 LYS QE 46 no 100.0 0.0 0.000 0.000 0.000 10 8 no 0.032 0 0
1 106 LYS QG 67 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
1 108 VAL QG 32 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.000 0 0
1 109 LEU QB 66 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
1 109 LEU QD 3 no 100.0 100.0 2.441 2.441 0.000 27 8 no 0.006 0 0
1 111 SER QB 99 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 112 ILE QG 49 no 100.0 0.0 0.000 0.005 0.005 8 0 no 0.143 0 0
1 114 GLU QB 98 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.007 0 0
1 114 GLU QG 71 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.024 0 0
1 115 LYS QB 97 no 0.0 0.0 0.000 0.000 0.000 4 0 no 0.035 0 0
1 115 LYS QG 96 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 116 LEU QB 88 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.060 0 0
1 116 LEU QD 37 no 0.0 0.0 0.000 0.000 0.000 10 4 no 0.044 0 0
1 118 ASP QB 95 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.015 0 0
1 121 LEU QB 87 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.036 0 0
1 121 LEU QD 23 no 0.0 0.0 0.000 0.000 0.000 12 4 no 0.055 0 0
1 122 GLU QG 94 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.006 0 0
stop_
save_
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