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 |
|
|
406663 |
1xpn   |
6343 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_1xpn
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 130
_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 0.002
_Stereo_assign_list.Total_e_high_states 79.231
_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 26 ASP QB 128 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.011 0 0
1 27 LEU QB 34 no 100.0 0.0 0.000 0.000 0.000 10 8 no 0.010 0 0
1 27 LEU QD 8 no 100.0 100.0 2.237 2.237 0.000 26 10 no 0.017 0 0
1 28 PRO QD 52 no 100.0 0.0 0.000 0.000 0.000 8 6 no 0.010 0 0
1 29 ASP QB 98 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.025 0 0
1 30 PHE QB 127 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 39 GLN QB 97 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.006 0 0
1 39 GLN QE 103 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 39 GLN QG 31 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.010 0 0
1 40 GLN QB 72 no 30.0 99.9 0.026 0.026 0.000 5 0 no 0.020 0 0
1 40 GLN QG 126 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 42 GLY QA 96 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.013 0 0
1 43 GLY QA 95 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.010 0 0
1 44 GLY QA 130 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 45 VAL QG 49 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
1 46 ILE QG 125 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 47 ASN QB 63 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 47 ASN QD 94 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.010 0 0
1 48 GLY QA 93 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 49 ASP QB 24 no 100.0 0.0 0.000 0.000 0.000 10 2 no 0.009 0 0
1 50 LEU QB 71 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 50 LEU QD 5 no 100.0 100.0 2.759 2.759 0.000 28 17 no 0.006 0 0
1 51 TYR QB 39 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.003 0 0
1 52 LEU QB 30 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.000 0 0
1 52 LEU QD 7 no 100.0 100.0 8.750 8.750 0.000 26 10 no 0.009 0 0
1 54 SER QB 38 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.003 0 0
1 57 GLY QA 92 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.009 0 0
1 59 ILE QG 91 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.008 0 0
1 60 GLN QB 124 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 60 GLN QG 123 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 61 LYS QG 122 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 62 GLY QA 51 no 100.0 0.0 0.000 0.000 0.000 8 6 no 0.000 0 0
1 64 ASN QB 70 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 64 ASN QD 102 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 66 LYS QB 62 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.028 0 0
1 67 VAL QG 3 no 100.0 100.0 8.629 8.629 0.000 32 12 no 0.009 0 0
1 69 LEU QB 99 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
1 69 LEU QD 1 no 100.0 100.0 8.846 8.846 0.000 35 10 no 0.011 0 0
1 70 GLU QG 90 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 71 PRO QB 89 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.004 0 0
1 71 PRO QD 121 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.001 0 0
1 76 MET QB 120 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 77 LYS QB 88 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 79 TYR QB 61 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 80 TYR QB 119 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 82 LYS QB 17 no 100.0 0.0 0.000 0.000 0.000 14 4 no 0.011 0 0
1 82 LYS QD 118 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 82 LYS QE 53 no 100.0 0.0 0.000 0.000 0.000 8 8 no 0.000 0 0
1 82 LYS QG 29 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.005 0 0
1 83 PHE QB 87 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 86 LEU QB 65 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.000 0 0
1 86 LEU QD 2 no 100.0 100.0 4.173 4.173 0.000 32 4 no 0.016 0 0
1 87 ASP QB 16 no 100.0 0.0 0.000 0.000 0.000 14 4 no 0.013 0 0
1 90 LYS QD 86 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 90 LYS QG 28 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.013 0 0
1 91 ARG QB 60 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.009 0 0
1 92 ASP QB 23 no 100.0 0.0 0.000 0.000 0.000 10 2 no 0.013 0 0
1 93 PRO QB 117 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 94 ASP QB 64 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.022 0 0
1 95 VAL QG 21 no 100.0 100.0 5.999 5.999 0.000 11 2 no 0.000 0 0
1 96 GLN QB 69 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 96 GLN QE 116 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 97 PRO QB 68 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.003 0 0
1 97 PRO QD 48 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.003 0 0
1 97 PRO QG 115 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 98 PRO QB 129 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.003 0 0
1 98 PRO QD 27 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.008 0 0
1 98 PRO QG 114 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 100 LEU QB 47 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
1 100 LEU QD 6 no 100.0 100.0 1.365 1.365 0.000 27 10 no 0.016 0 0
1 101 ASP QB 113 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 102 PRO QD 85 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.006 0 0
1 103 ARG QB 84 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 104 ARG QB 46 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.011 0 0
1 104 ARG QD 33 no 100.0 0.0 0.000 0.000 0.000 10 8 no 0.012 0 0
1 104 ARG QG 83 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 107 TYR QB 59 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 108 VAL QG 18 no 100.0 100.0 4.088 4.088 0.000 13 0 no 0.009 0 0
1 109 ARG QB 50 no 100.0 0.0 0.000 0.000 0.000 8 6 no 0.011 0 0
1 109 ARG QD 32 no 100.0 0.0 0.000 0.000 0.000 10 6 no 0.006 0 0
1 109 ARG QG 58 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.007 0 0
1 110 GLU QG 82 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.012 0 0
1 114 ASP QB 57 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.040 0 0
1 115 GLN QB 112 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 115 GLN QG 81 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 116 ASN QB 45 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
1 116 ASN QD 101 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 118 ARG QB 56 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.037 0 0
1 118 ARG QD 80 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.018 0 0
1 119 PHE QB 42 no 100.0 0.0 0.000 0.000 0.000 8 2 no 0.000 0 0
1 120 ASP QB 111 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 121 PHE QB 37 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.009 0 0
1 122 ASP QB 44 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.011 0 0
1 124 ILE QG 79 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 125 PRO QD 110 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 126 ASN QB 78 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 129 TYR QB 22 no 100.0 0.0 0.000 0.000 0.000 10 2 no 0.000 0 0
1 131 ILE QG 67 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.009 0 0
1 132 SER QB 109 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 133 SER QB 15 no 100.0 0.0 0.000 0.000 0.000 17 11 no 0.004 0 0
1 134 GLU QG 108 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 135 LEU QB 73 no 100.0 0.0 0.000 0.000 0.000 5 3 no 0.000 0 0
1 135 LEU QD 10 no 100.0 100.0 1.585 1.585 0.000 25 11 no 0.004 0 0
1 137 TRP QB 77 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 140 GLN QG 76 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 142 ASP QB 75 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 146 ILE QG 36 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.010 0 0
1 148 GLU QB 35 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 149 GLY QA 41 no 100.0 0.0 0.000 0.000 0.000 8 2 no 0.008 0 0
1 150 GLY QA 55 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.001 0 0
1 152 VAL QG 9 no 100.0 100.0 6.752 6.753 0.000 25 6 no 0.015 0 0
1 154 LYS QB 19 no 100.0 0.0 0.000 0.000 0.000 12 6 no 0.009 0 0
1 154 LYS QE 20 no 100.0 0.0 0.000 0.000 0.000 12 8 no 0.011 0 0
1 154 LYS QG 107 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 155 LEU QB 26 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.002 0 0
1 155 LEU QD 13 no 95.0 100.0 1.246 1.246 0.000 17 4 no 0.003 0 0
1 156 VAL QG 54 no 100.0 100.0 0.971 0.971 0.000 6 0 no 0.006 0 0
1 158 VAL QG 11 no 100.0 100.0 1.417 1.417 0.000 24 4 no 0.006 0 0
1 160 GLY QA 106 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 161 SER QB 105 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 162 GLN QG 100 no 0.0 0.0 0.000 0.000 0.000 4 4 no 0.011 0 0
1 163 PRO QB 74 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 163 PRO QD 43 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.011 0 0
1 164 GLN QE 40 no 100.0 0.0 0.000 0.000 0.000 8 2 no 0.005 0 0
1 165 LYS QB 104 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 166 VAL QG 12 no 100.0 100.0 12.278 12.278 0.000 21 2 no 0.008 0 0
1 167 LEU QB 25 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.000 0 0
1 167 LEU QD 14 no 100.0 100.0 1.011 1.011 0.000 17 6 no 0.015 0 0
1 168 LEU QB 66 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 168 LEU QD 4 no 100.0 100.0 7.096 7.096 0.000 29 14 no 0.009 0 0
stop_
save_
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