NMR Restraints Grid
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NMR Restraints Grid |
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Result table
| image | mrblock_id | pdb_id | cing | stage | program | type | subtype | subsubtype |
|
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406916 |
1xwn   |
cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_1xwn
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 155
_Stereo_assign_list.Swap_count 0
_Stereo_assign_list.Swap_percentage 0.0
_Stereo_assign_list.Deassign_count 3
_Stereo_assign_list.Deassign_percentage 1.9
_Stereo_assign_list.Model_count 20
_Stereo_assign_list.Total_e_low_states 1.884
_Stereo_assign_list.Total_e_high_states 6.435
_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 12 PRO QB 151 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 13 ASN QD 37 no 0.0 0.0 0.000 0.000 0.000 6 0 no 0.032 0 0
1 14 VAL QG 14 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 15 TYR QB 83 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 16 LEU QB 36 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 16 LEU QD 82 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 17 GLU QB 35 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.019 0 0
1 17 GLU QG 150 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 19 SER QB 81 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 20 MET QB 34 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 20 MET QG 80 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.006 0 0
1 21 GLY QA 149 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.026 0 0
1 22 ILE QG 148 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 24 VAL QG 33 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 25 LEU QD 147 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 26 GLU QB 146 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 26 GLU QG 145 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 28 TYR QB 32 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.015 0 0
1 28 TYR QD 85 no 70.0 99.9 0.168 0.168 0.000 3 0 no 0.046 0 0
1 28 TYR QE 144 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.006 0 0
1 29 TRP QB 31 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.017 0 0
1 30 LYS QB 143 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 30 LYS QG 142 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.009 0 0
1 31 HIS QB 79 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.030 0 0
1 33 PRO QD 141 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 34 LYS QB 140 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 36 CYS QB 139 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.010 0 0
1 37 LYS QB 30 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.006 0 0
1 38 ASN QB 78 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 39 PHE QB 29 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 39 PHE QD 138 no 65.0 56.7 1.634 2.882 1.248 2 0 yes 2.580 14 22
1 39 PHE QE 155 no 35.0 71.3 0.998 1.399 0.401 1 0 yes 1.777 2 9
1 42 LEU QB 137 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 42 LEU QD 28 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.026 0 0
1 44 ARG QB 77 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.009 0 0
1 44 ARG QD 136 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.033 0 0
1 47 TYR QB 76 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 48 TYR QB 75 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.019 0 0
1 48 TYR QD 154 no 80.0 99.8 0.506 0.507 0.001 1 0 no 0.134 0 0
1 49 ASN QB 74 no 0.0 0.0 0.000 0.000 0.000 4 0 no 0.040 0 0
1 50 GLY QA 135 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 52 LYS QD 134 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 55 ARG QD 73 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 58 LYS QB 72 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 60 PHE QB 71 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.004 0 0
1 60 PHE QE 153 no 20.0 25.0 0.071 0.286 0.214 1 0 yes 1.552 2 3
1 61 MET QB 70 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 61 MET QG 69 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 62 ILE QG 133 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.009 0 0
1 63 GLN QB 68 no 0.0 0.0 0.000 0.002 0.002 4 0 no 0.083 0 0
1 63 GLN QG 132 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 64 GLY QA 67 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.021 0 0
1 65 GLY QA 131 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 66 ASP QB 130 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.031 0 0
1 67 PRO QD 129 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.044 0 0
1 69 GLY QA 128 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 71 GLY QA 66 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.029 0 0
1 73 GLY QA 127 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 74 GLY QA 65 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.036 0 0
1 76 SER QB 126 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.010 0 0
1 77 ILE QG 125 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 78 TYR QB 64 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 78 TYR QD 63 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.002 0 0
1 78 TYR QE 62 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 79 GLY QA 124 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.064 0 0
1 80 LYS QB 61 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.022 0 0
1 80 LYS QG 27 no 100.0 0.0 0.000 0.001 0.001 6 0 no 0.092 0 0
1 81 GLN QB 26 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.019 0 0
1 81 GLN QG 123 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 82 PHE QB 60 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.022 0 0
1 82 PHE QD 122 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 83 GLU QG 59 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.026 0 0
1 85 GLU QB 58 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 85 GLU QG 121 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 86 LEU QB 120 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.056 0 0
1 86 LEU QD 57 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 87 HIS QB 56 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 90 LEU QB 55 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 90 LEU QD 119 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 91 LYS QB 25 no 100.0 0.0 0.000 0.001 0.001 6 0 no 0.065 0 0
1 91 LYS QE 118 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 91 LYS QG 117 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.007 0 0
1 92 PHE QB 116 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 92 PHE QD 115 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.001 0 0
1 92 PHE QE 114 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.059 0 0
1 96 GLY QA 6 no 100.0 99.8 0.398 0.399 0.001 9 0 no 0.060 0 0
1 97 ILE QG 113 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.022 0 0
1 98 LEU QB 112 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 98 LEU QD 54 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.041 0 0
1 100 MET QG 111 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.018 0 0
1 102 ASN QB 24 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 104 GLY QA 53 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 105 PRO QB 110 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 105 PRO QD 109 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 106 ASP QB 108 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 108 ASN QB 23 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.014 0 0
1 108 ASN QD 5 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.025 0 0
1 109 GLY QA 107 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 111 GLN QB 52 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 112 PHE QB 22 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.008 0 0
1 113 PHE QB 1 no 100.0 0.0 0.000 0.000 0.000 14 0 no 0.025 0 0
1 114 VAL QG 21 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.022 0 0
1 116 LEU QB 106 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 118 PRO QD 105 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 120 GLN QB 51 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 120 GLN QG 104 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.028 0 0
1 121 TRP QB 50 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 122 LEU QB 103 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 122 LEU QD 102 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 123 ASP QB 20 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.031 0 0
1 124 GLY QA 49 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.008 0 0
1 125 LYS QB 19 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 125 LYS QE 101 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 125 LYS QG 100 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 126 HIS QB 18 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.010 0 0
1 129 PHE QB 48 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.015 0 0
1 130 GLY QA 13 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 131 ARG QB 84 no 100.0 100.0 0.001 0.001 0.000 3 0 no 0.063 0 0
1 131 ARG QD 99 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.032 0 0
1 131 ARG QG 98 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 132 VAL QG 12 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 133 CYS QB 15 no 35.0 100.0 0.079 0.079 0.000 7 2 no 0.011 0 0
1 134 GLN QB 38 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.000 0 0
1 134 GLN QG 97 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 135 GLY QA 96 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 137 GLY QA 95 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 138 MET QB 17 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 138 MET QG 11 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 139 VAL QG 4 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.017 0 0
1 140 ASN QB 47 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.053 0 0
1 140 ASN QD 3 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.038 0 0
1 142 VAL QG 10 no 100.0 0.0 0.000 0.001 0.001 8 0 no 0.166 0 0
1 144 MET QB 46 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 144 MET QG 94 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.006 0 0
1 145 VAL QG 9 no 100.0 0.0 0.000 0.009 0.009 8 0 no 0.237 0 0
1 146 GLU QB 45 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 146 GLU QG 8 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.001 0 0
1 148 ASN QB 44 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.023 0 0
1 149 SER QB 93 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 150 GLN QB 92 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 150 GLN QG 43 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.026 0 0
1 151 ASP QB 91 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.022 0 0
1 152 ARG QB 90 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 153 PRO QB 7 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.032 0 0
1 155 ASP QB 89 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 156 ASP QB 42 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 157 VAL QG 2 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.018 0 0
1 158 LYS QB 16 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.019 0 0
1 158 LYS QG 152 no 85.0 100.0 0.697 0.697 0.000 1 0 no 0.035 0 0
1 159 ILE QG 41 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 160 ILE QG 40 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 161 LYS QB 39 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 163 TYR QB 88 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 164 PRO QD 87 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 166 GLY QA 86 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
stop_
save_
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