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 |
|
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376484 |
1fls   |
4679 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_1fls
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 152
_Stereo_assign_list.Swap_count 3
_Stereo_assign_list.Swap_percentage 2.0
_Stereo_assign_list.Deassign_count 0
_Stereo_assign_list.Deassign_percentage 0.0
_Stereo_assign_list.Model_count 1
_Stereo_assign_list.Total_e_low_states 3.156
_Stereo_assign_list.Total_e_high_states 740.222
_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 8 LEU QB 112 no 100.0 0.0 0.000 0.000 0.000 5 2 no 0.000 0 0
1 8 LEU QD 111 no 100.0 100.0 0.001 0.001 0.000 5 2 no 0.000 0 0
1 9 LYS QD 143 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 10 TRP QB 61 no 100.0 100.0 0.012 0.012 0.000 10 5 no 0.000 0 0
1 11 SER QB 142 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 12 LYS QG 122 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
1 13 MET QB 66 no 100.0 100.0 0.010 0.010 0.000 9 1 no 0.000 0 0
1 13 MET QG 79 no 100.0 0.0 0.000 0.000 0.000 8 2 no 0.000 0 0
1 14 ASN QB 151 no 100.0 100.0 0.585 0.585 0.000 1 0 no 0.000 0 0
1 15 LEU QB 42 no 100.0 100.0 1.598 1.598 0.000 13 6 no 0.000 0 0
1 15 LEU QD 1 no 100.0 100.0 0.038 0.038 0.000 48 20 no 0.000 0 0
1 17 TYR QB 98 no 100.0 100.0 0.406 0.406 0.000 6 0 no 0.000 0 0
1 17 TYR QD 121 no 100.0 100.0 2.961 2.961 0.000 4 1 no 0.000 0 0
1 20 VAL QG 15 no 100.0 100.0 1.028 1.028 0.000 19 3 no 0.000 0 0
1 21 ASN QB 110 no 100.0 100.0 0.434 0.434 0.000 5 2 no 0.000 0 0
1 22 TYR QB 69 no 100.0 100.0 0.283 0.283 0.000 9 4 no 0.000 0 0
1 22 TYR QD 41 no 100.0 100.0 22.786 22.786 0.000 13 5 no 0.000 0 0
1 22 TYR QE 46 no 100.0 100.0 17.068 17.068 0.000 12 2 no 0.000 0 0
1 24 PRO QD 141 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 25 ASP QB 45 no 100.0 99.6 0.516 0.519 0.002 12 0 no 0.048 0 0
1 26 MET QB 58 no 100.0 100.0 0.914 0.914 0.000 10 2 no 0.000 0 0
1 26 MET QG 97 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 28 HIS QB 140 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 30 GLU QB 65 no 100.0 100.0 1.167 1.167 0.000 9 1 no 0.000 0 0
1 30 GLU QG 120 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 31 VAL QG 4 no 100.0 100.0 0.759 0.759 0.000 39 14 no 0.000 0 0
1 32 GLU QB 74 no 100.0 100.0 0.013 0.013 0.000 8 0 no 0.000 0 0
1 35 PHE QB 147 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 35 PHE QD 16 no 100.0 97.8 30.318 31.003 0.685 19 6 no 0.000 0 0
1 35 PHE QE 33 no 100.0 100.0 2.370 2.370 0.000 14 4 no 0.000 0 0
1 36 LYS QG 139 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 37 LYS QB 26 no 100.0 100.0 0.104 0.104 0.000 15 3 no 0.000 0 0
1 37 LYS QG 96 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 39 PHE QB 88 no 100.0 100.0 0.498 0.498 0.000 7 3 no 0.000 0 0
1 39 PHE QD 103 no 100.0 100.0 5.103 5.103 0.000 6 2 no 0.000 0 0
1 39 PHE QE 119 no 100.0 100.0 0.542 0.542 0.000 4 0 no 0.000 0 0
1 40 LYS QB 83 no 100.0 100.0 0.080 0.080 0.000 7 0 no 0.000 0 0
1 40 LYS QG 95 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 41 VAL QG 68 no 100.0 100.0 0.026 0.026 0.000 9 3 no 0.000 0 0
1 43 SER QB 78 no 100.0 100.0 1.193 1.193 0.000 8 2 no 0.010 0 0
1 44 ASP QB 150 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 45 VAL QG 11 no 100.0 100.0 0.112 0.112 0.000 24 1 no 0.000 0 0
1 47 PRO QD 94 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 47 PRO QG 104 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 48 LEU QB 87 no 100.0 100.0 0.358 0.358 0.000 7 3 no 0.000 0 0
1 48 LEU QD 5 no 100.0 100.0 2.533 2.533 0.000 37 17 no 0.000 0 0
1 50 PHE QB 80 no 100.0 0.0 0.000 0.000 0.000 8 3 no 0.000 0 0
1 50 PHE QD 54 no 100.0 100.0 25.685 25.685 0.000 11 6 no 0.000 0 0
1 50 PHE QE 24 no 100.0 100.0 34.354 34.354 0.000 17 9 no 0.005 0 0
1 52 ARG QB 51 no 100.0 100.0 0.833 0.833 0.000 11 4 no 0.000 0 0
1 52 ARG QD 124 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 53 LEU QB 86 no 100.0 100.0 0.806 0.806 0.000 7 2 no 0.000 0 0
1 53 LEU QD 30 no 100.0 100.0 0.218 0.218 0.000 14 2 no 0.000 0 0
1 54 HIS QB 93 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 57 ILE QG 73 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 59 ASP QB 38 no 100.0 100.0 0.400 0.400 0.000 13 4 no 0.000 0 0
1 61 MET QB 67 no 100.0 100.0 0.048 0.048 0.000 9 2 no 0.000 0 0
1 64 PHE QB 102 no 100.0 100.0 0.716 0.716 0.000 6 2 no 0.000 0 0
1 64 PHE QD 57 no 100.0 100.0 19.922 19.922 0.000 10 2 no 0.000 0 0
1 67 LYS QB 108 no 100.0 100.0 0.270 0.270 0.000 5 0 no 0.000 0 0
1 67 LYS QG 92 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 74 PRO QB 138 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 75 PHE QB 56 no 100.0 100.0 0.957 0.957 0.000 10 0 no 0.000 0 0
1 75 PHE QD 126 no 100.0 100.0 11.954 11.958 0.004 3 0 no 0.065 0 0
1 75 PHE QE 137 no 100.0 100.0 15.303 15.303 0.000 2 0 no 0.000 0 0
1 76 ASP QB 125 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 78 PRO QB 136 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 79 SER QB 152 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0
1 81 LEU QB 59 no 100.0 100.0 0.494 0.494 0.000 10 4 no 0.000 0 0
1 81 LEU QD 17 no 100.0 100.0 1.485 1.485 0.000 18 6 no 0.000 0 0
1 82 LEU QB 52 no 100.0 100.0 0.531 0.531 0.000 11 5 no 0.000 0 0
1 82 LEU QD 10 no 100.0 100.0 0.264 0.264 0.000 27 16 no 0.000 0 0
1 84 HIS QB 101 no 100.0 100.0 0.206 0.206 0.000 6 2 no 0.000 0 0
1 86 PHE QD 118 no 100.0 100.0 6.034 6.034 0.000 4 0 no 0.000 0 0
1 92 TYR QB 146 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 92 TYR QD 145 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 94 GLY QA 135 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 95 ASP QB 82 no 100.0 100.0 0.455 0.455 0.000 7 0 no 0.000 0 0
1 97 HIS QB 107 no 100.0 0.0 0.000 0.000 0.000 5 0 no 0.000 0 0
1 98 PHE QB 50 no 100.0 0.0 0.000 0.000 0.000 11 3 no 0.000 0 0
1 98 PHE QD 27 yes 100.0 100.0 14.604 14.604 0.000 15 5 no 0.000 0 0
1 98 PHE QE 32 yes 100.0 100.0 21.353 21.360 0.007 14 4 no 0.085 0 0
1 99 ASP QB 63 no 100.0 100.0 0.306 0.306 0.000 9 0 no 0.000 0 0
1 100 ASP QB 44 no 100.0 100.0 0.880 0.880 0.000 12 0 no 0.000 0 0
1 101 ASP QB 106 no 100.0 100.0 0.015 0.015 0.000 5 0 no 0.000 0 0
1 102 GLU QB 77 no 100.0 100.0 2.096 2.096 0.000 8 2 no 0.019 0 0
1 102 GLU QG 134 no 100.0 0.0 0.000 0.005 0.005 2 0 no 0.068 0 0
1 104 TRP QB 36 no 100.0 100.0 3.599 3.599 0.000 13 2 no 0.000 0 0
1 109 LYS QB 91 no 100.0 100.0 0.171 0.171 0.000 6 0 no 0.000 0 0
1 109 LYS QG 55 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.000 0 0
1 110 GLY QA 117 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 111 TYR QB 53 no 100.0 100.0 3.700 3.700 0.000 11 6 no 0.004 0 0
1 111 TYR QD 25 no 100.0 100.0 50.216 50.216 0.000 16 11 no 0.000 0 0
1 111 TYR QE 35 no 100.0 100.0 41.812 41.812 0.000 14 8 no 0.000 0 0
1 112 ASN QB 23 no 100.0 100.0 0.578 0.578 0.000 17 8 no 0.000 0 0
1 113 LEU QB 31 no 100.0 100.0 0.274 0.274 0.000 14 4 no 0.000 0 0
1 113 LEU QD 3 no 100.0 99.6 0.843 0.846 0.003 42 16 no 0.000 0 0
1 114 PHE QB 47 no 100.0 100.0 0.845 0.845 0.000 12 3 no 0.000 0 0
1 114 PHE QD 13 no 100.0 100.0 66.718 66.722 0.004 24 6 no 0.052 0 0
1 114 PHE QE 18 no 100.0 100.0 23.331 23.331 0.000 18 7 no 0.000 0 0
1 115 LEU QD 6 no 100.0 100.0 0.198 0.198 0.000 33 13 no 0.000 0 0
1 116 VAL QG 9 no 100.0 22.0 0.686 3.121 2.436 31 13 no 0.000 0 0
1 119 HIS QB 76 no 100.0 100.0 0.089 0.089 0.000 8 2 no 0.000 0 0
1 120 GLU QB 62 no 100.0 99.1 0.616 0.622 0.006 9 0 no 0.075 0 0
1 120 GLU QG 133 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 121 PHE QD 116 no 100.0 100.0 0.012 0.012 0.000 4 0 no 0.110 0 0
1 121 PHE QE 85 yes 100.0 100.0 7.539 7.539 0.000 7 1 no 0.000 0 0
1 122 GLY QA 81 no 100.0 0.0 0.000 0.000 0.000 8 6 no 0.000 0 0
1 123 HIS QB 72 no 100.0 100.0 1.373 1.373 0.000 8 0 no 0.007 0 0
1 124 SER QB 132 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 125 LEU QB 144 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 125 LEU QD 7 no 100.0 100.0 0.497 0.497 0.000 32 11 no 0.000 0 0
1 127 LEU QD 2 no 100.0 100.0 0.066 0.066 0.000 42 15 no 0.000 0 0
1 128 ASP QB 115 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 130 SER QB 64 no 100.0 100.0 0.386 0.386 0.000 9 1 no 0.000 0 0
1 131 LYS QB 90 no 100.0 100.0 0.035 0.035 0.000 6 0 no 0.000 0 0
1 131 LYS QG 131 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 132 ASP QB 71 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 133 PRO QB 127 no 100.0 100.0 1.013 1.013 0.000 3 1 no 0.000 0 0
1 133 PRO QD 130 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 133 PRO QG 114 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 136 LEU QB 37 no 100.0 100.0 0.451 0.451 0.000 13 4 no 0.000 0 0
1 136 LEU QD 14 no 100.0 100.0 0.003 0.003 0.000 21 7 no 0.000 0 0
1 137 MET QB 75 no 100.0 0.0 0.000 0.000 0.000 8 2 no 0.000 0 0
1 137 MET QG 129 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 138 PHE QB 100 no 100.0 100.0 0.175 0.175 0.000 6 2 no 0.000 0 0
1 138 PHE QD 22 no 100.0 100.0 64.369 64.369 0.000 17 6 no 0.000 0 0
1 138 PHE QE 149 no 100.0 100.0 9.335 9.335 0.000 1 0 no 0.000 0 0
1 140 ILE QG 99 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.000 0 0
1 141 TYR QB 29 no 100.0 100.0 0.401 0.401 0.000 15 10 no 0.000 0 0
1 141 TYR QD 19 no 100.0 100.0 21.871 21.871 0.000 18 8 no 0.000 0 0
1 141 TYR QE 28 no 100.0 100.0 2.647 2.647 0.000 15 9 no 0.000 0 0
1 143 TYR QB 123 no 100.0 100.0 2.311 2.311 0.000 4 4 no 0.000 0 0
1 143 TYR QD 40 no 100.0 100.0 24.288 24.288 0.000 13 5 no 0.000 0 0
1 143 TYR QE 39 no 100.0 100.0 52.389 52.389 0.000 13 5 no 0.000 0 0
1 146 LYS QB 84 no 100.0 99.7 1.081 1.084 0.003 7 1 no 0.052 0 0
1 149 PHE QB 89 no 100.0 100.0 2.333 2.333 0.000 7 4 no 0.000 0 0
1 149 PHE QD 60 no 100.0 100.0 17.070 17.070 0.000 10 5 no 0.000 0 0
1 149 PHE QE 34 no 100.0 100.0 20.649 20.649 0.000 14 5 no 0.015 0 0
1 150 MET QB 105 no 100.0 100.0 0.887 0.887 0.000 5 0 no 0.000 0 0
1 151 LEU QB 128 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 151 LEU QD 148 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 154 ASP QB 70 no 100.0 100.0 2.392 2.392 0.000 8 0 no 0.012 0 0
1 155 ASP QB 49 no 100.0 100.0 0.011 0.011 0.000 12 5 no 0.000 0 0
1 156 VAL QG 12 no 100.0 100.0 0.031 0.031 0.000 24 4 no 0.000 0 0
1 157 GLN QG 113 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 160 GLN QB 109 no 100.0 100.0 1.801 1.801 0.000 5 1 no 0.000 0 0
1 162 LEU QB 43 no 100.0 100.0 1.830 1.831 0.001 13 7 no 0.024 0 0
1 162 LEU QD 8 no 100.0 100.0 0.393 0.393 0.000 31 8 no 0.000 0 0
1 163 TYR QB 20 no 100.0 100.0 0.132 0.132 0.000 18 10 no 0.000 0 0
1 163 TYR QD 21 no 100.0 100.0 23.001 23.001 0.000 17 5 no 0.004 0 0
1 163 TYR QE 48 no 100.0 100.0 28.611 28.611 0.000 12 5 no 0.000 0 0
stop_
save_
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