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 |
|
|
535896 |
2lle   |
18044 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2lle
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 118
_Stereo_assign_list.Swap_count 2
_Stereo_assign_list.Swap_percentage 1.7
_Stereo_assign_list.Deassign_count 3
_Stereo_assign_list.Deassign_percentage 2.5
_Stereo_assign_list.Model_count 17
_Stereo_assign_list.Total_e_low_states 25.080
_Stereo_assign_list.Total_e_high_states 546.756
_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 5 VAL QG 14 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 6 LEU QB 118 no 5.9 100.0 0.000 0.000 0.000 1 1 no 0.000 0 0
1 6 LEU QD 58 no 100.0 100.0 2.645 2.645 0.000 4 2 no 0.000 0 0
1 8 VAL QG 108 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 9 ASP QB 68 no 100.0 100.0 0.168 0.168 0.000 3 0 no 0.000 0 0
1 14 GLY QA 18 no 100.0 100.0 1.236 1.236 0.000 7 0 no 0.000 0 0
1 18 VAL QG 3 no 100.0 100.0 2.222 2.222 0.000 12 0 no 0.000 0 0
1 21 TYR QB 86 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 21 TYR QD 34 yes 100.0 100.0 8.239 8.241 0.002 6 2 no 0.055 0 0
1 21 TYR QE 36 yes 100.0 100.0 25.203 25.203 0.000 6 3 no 0.000 0 0
1 24 LEU QD 2 no 100.0 100.0 4.091 4.091 0.000 14 10 no 0.000 0 0
1 26 PRO QD 57 no 100.0 100.0 0.344 0.344 0.000 4 2 no 0.000 0 0
1 29 VAL QG 35 no 100.0 78.0 10.534 13.503 2.969 6 3 no 0.000 0 0
1 36 PRO QD 53 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.043 0 0
1 40 GLY QA 107 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 48 MET QG 56 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
1 51 ASP QB 46 no 100.0 100.0 1.331 1.331 0.000 5 2 no 0.000 0 0
1 52 PRO QD 42 no 100.0 99.9 0.888 0.889 0.001 5 0 no 0.037 0 0
1 58 VAL QG 30 no 100.0 100.0 0.058 0.058 0.000 6 0 no 0.000 0 0
1 59 CYS QB 52 no 100.0 100.0 1.791 1.791 0.000 4 0 no 0.000 0 0
1 60 SER QB 117 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0
1 68 VAL QG 15 no 100.0 100.0 0.282 0.282 0.000 8 4 no 0.000 0 0
1 75 GLY QA 11 no 100.0 100.0 0.185 0.185 0.000 9 2 no 0.000 0 0
1 78 GLY QA 21 no 100.0 100.0 0.327 0.327 0.000 7 1 no 0.000 0 0
1 79 PHE QB 116 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0
1 79 PHE QD 91 no 100.0 100.0 3.108 3.108 0.000 2 1 no 0.000 0 0
1 81 VAL QG 44 no 100.0 100.0 0.977 0.977 0.000 5 1 no 0.000 0 0
1 82 ASN QB 106 no 100.0 100.0 1.005 1.005 0.000 1 0 no 0.000 0 0
1 82 ASN QD 105 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 86 VAL QG 13 no 100.0 100.0 1.741 1.741 0.000 8 0 no 0.000 0 0
1 88 ASN QB 104 no 100.0 100.0 1.195 1.195 0.000 1 0 no 0.000 0 0
1 88 ASN QD 103 no 11.8 99.8 0.024 0.024 0.000 1 0 no 0.019 0 0
1 89 PRO QD 51 no 100.0 99.9 2.466 2.469 0.003 4 0 no 0.058 0 0
1 89 PRO QG 67 no 100.0 100.0 2.078 2.078 0.000 3 0 no 0.000 0 0
1 91 LEU QD 85 no 100.0 100.0 2.948 2.948 0.000 2 0 no 0.000 0 0
1 95 LEU QD 75 no 100.0 100.0 4.011 4.011 0.000 3 3 no 0.000 0 0
1 99 PHE QD 115 no 100.0 100.0 4.175 4.175 0.000 1 1 no 0.000 0 0
1 99 PHE QE 72 no 100.0 100.0 7.189 7.189 0.000 3 1 no 0.000 0 0
1 100 GLY QA 41 no 100.0 100.0 1.338 1.338 0.000 5 0 no 0.000 0 0
1 104 VAL QG 40 no 5.9 100.0 0.000 0.000 0.000 5 0 no 0.000 0 0
1 105 VAL QG 6 no 100.0 100.0 3.163 3.163 0.000 11 1 no 0.000 0 0
1 106 VAL QG 25 no 100.0 100.0 2.251 2.251 0.000 7 3 no 0.000 0 0
1 109 ASP QB 84 no 100.0 100.0 0.781 0.781 0.000 2 0 no 0.004 0 0
1 113 VAL QG 16 no 100.0 100.0 1.931 1.931 0.000 8 5 no 0.000 0 0
1 115 GLY QA 50 no 100.0 99.3 0.233 0.234 0.002 4 0 no 0.045 0 0
1 117 PHE QB 24 no 100.0 99.7 0.284 0.285 0.001 7 3 no 0.030 0 0
1 117 PHE QD 28 no 100.0 100.0 13.420 13.420 0.000 7 4 no 0.000 0 0
1 117 PHE QE 49 no 100.0 100.0 15.463 15.463 0.000 4 0 no 0.016 0 0
1 119 VAL QG 9 no 100.0 100.0 2.982 2.982 0.000 9 1 no 0.000 0 0
1 120 PHE QB 39 no 100.0 100.0 0.873 0.873 0.000 5 0 no 0.027 0 0
1 120 PHE QD 66 no 100.0 100.0 22.598 22.598 0.000 3 0 no 0.000 0 0
1 120 PHE QE 45 no 100.0 100.0 23.147 23.148 0.001 5 2 no 0.034 0 0
1 122 TYR QB 83 no 100.0 100.0 2.922 2.922 0.000 2 0 no 0.000 0 0
1 122 TYR QD 33 no 70.6 57.8 12.843 22.207 9.364 6 2 yes 2.829 60 60
1 122 TYR QE 90 no 70.6 57.7 1.837 3.183 1.347 2 1 yes 1.733 12 12
1 124 GLY QA 12 no 100.0 99.9 3.132 3.134 0.002 8 0 no 0.051 0 0
1 126 LYS QB 74 no 100.0 17.1 2.340 13.721 11.381 3 3 yes 2.179 12 12
1 127 ASN QB 114 no 100.0 100.0 0.279 0.279 0.000 1 1 no 0.000 0 0
1 127 ASN QD 27 no 100.0 100.0 0.494 0.494 0.000 7 4 no 0.015 0 0
1 129 GLY QA 48 no 100.0 98.0 0.059 0.061 0.001 4 0 no 0.041 0 0
1 131 LEU QD 20 no 100.0 100.0 1.237 1.237 0.000 7 1 no 0.000 0 0
1 132 LEU QB 113 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0
1 132 LEU QD 7 no 100.0 100.0 1.033 1.033 0.000 10 8 no 0.000 0 0
1 134 ASP QB 89 no 100.0 100.0 1.331 1.331 0.000 2 1 no 0.000 0 0
1 135 TRP QB 65 no 100.0 100.0 0.319 0.319 0.000 3 0 no 0.000 0 0
1 136 VAL QG 82 no 100.0 100.0 1.203 1.203 0.000 2 0 no 0.000 0 0
1 137 VAL QG 102 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 139 VAL QG 10 no 100.0 100.0 0.148 0.148 0.000 9 2 no 0.000 0 0
1 140 GLU QB 54 no 100.0 100.0 2.856 2.856 0.000 4 1 no 0.013 0 0
1 140 GLU QG 55 no 100.0 100.0 0.936 0.936 0.000 4 2 no 0.000 0 0
1 143 GLY QA 38 no 100.0 100.0 0.182 0.182 0.000 5 0 no 0.000 0 0
1 145 GLY QA 31 no 100.0 99.9 1.054 1.055 0.001 6 1 no 0.027 0 0
1 148 LEU QB 64 no 100.0 100.0 1.529 1.529 0.000 3 0 no 0.000 0 0
1 148 LEU QD 23 no 100.0 100.0 0.882 0.882 0.000 7 2 no 0.000 0 0
1 149 LEU QB 101 no 100.0 100.0 2.455 2.455 0.000 1 0 no 0.000 0 0
1 149 LEU QD 29 no 100.0 100.0 1.329 1.329 0.000 6 0 no 0.000 0 0
1 156 GLY QA 81 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 160 GLY QA 100 no 88.2 100.0 0.287 0.287 0.000 1 0 no 0.009 0 0
1 161 TYR QB 63 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 161 TYR QD 37 no 100.0 100.0 33.607 33.608 0.001 5 0 no 0.031 0 0
1 161 TYR QE 5 no 100.0 100.0 64.198 64.199 0.001 11 1 no 0.029 0 0
1 162 ASP QB 99 no 100.0 100.0 1.350 1.351 0.001 1 0 no 0.033 0 0
1 168 PHE QB 98 no 100.0 99.7 0.324 0.325 0.001 1 0 no 0.034 0 0
1 168 PHE QD 92 no 100.0 100.0 2.927 2.927 0.000 2 2 no 0.000 0 0
1 168 PHE QE 61 no 100.0 100.0 19.800 19.800 0.000 4 3 no 0.018 0 0
1 169 VAL QG 112 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0
1 170 ARG QH1 80 no 100.0 100.0 2.143 2.143 0.000 2 0 no 0.000 0 0
1 170 ARG QH2 79 no 100.0 100.0 1.604 1.604 0.000 2 0 no 0.000 0 0
1 171 PRO QD 78 no 100.0 100.0 0.016 0.016 0.000 2 0 no 0.000 0 0
1 172 LEU QB 97 no 76.5 100.0 0.014 0.014 0.000 1 0 no 0.000 0 0
1 172 LEU QD 43 no 100.0 100.0 4.171 4.171 0.000 5 1 no 0.000 0 0
1 175 LEU QD 1 no 100.0 100.0 2.212 2.212 0.000 14 4 no 0.000 0 0
1 176 PRO QD 17 no 100.0 100.0 1.197 1.197 0.000 7 0 no 0.000 0 0
1 180 SER QB 73 no 100.0 99.9 2.699 2.701 0.001 3 2 no 0.042 0 0
1 181 GLY QA 62 no 100.0 100.0 1.977 1.977 0.000 3 0 no 0.000 0 0
1 182 GLY QA 77 no 100.0 100.0 1.108 1.108 0.000 2 0 no 0.000 0 0
1 184 GLY QA 71 no 100.0 100.0 0.191 0.191 0.000 3 1 no 0.000 0 0
1 185 LYS QB 96 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 188 HIS QB 88 no 100.0 100.0 0.587 0.587 0.000 2 1 no 0.000 0 0
1 189 PHE QD 70 no 100.0 100.0 12.507 12.507 0.000 3 1 no 0.000 0 0
1 189 PHE QE 32 no 100.0 100.0 15.530 15.530 0.000 6 2 no 0.000 0 0
1 190 LEU QB 111 no 100.0 100.0 0.000 0.000 0.000 1 1 no 0.022 0 0
1 190 LEU QD 110 no 100.0 100.0 0.915 0.915 0.000 1 1 no 0.000 0 0
1 191 GLU QB 95 no 29.4 100.0 0.002 0.002 0.000 1 0 no 0.000 0 0
1 193 PHE QD 60 no 100.0 100.0 12.848 12.848 0.000 4 3 no 0.000 0 0
1 193 PHE QE 22 no 100.0 100.0 50.717 50.717 0.000 7 2 no 0.020 0 0
1 196 GLY QA 47 no 100.0 100.0 0.057 0.057 0.000 4 0 no 0.000 0 0
1 198 ASP QB 94 no 100.0 100.0 0.167 0.167 0.000 1 0 no 0.000 0 0
1 205 VAL QG 8 no 100.0 100.0 2.421 2.421 0.000 9 1 no 0.000 0 0
1 206 PHE QD 87 no 100.0 100.0 2.189 2.189 0.000 2 1 no 0.000 0 0
1 206 PHE QE 26 no 100.0 100.0 22.617 22.617 0.000 7 4 no 0.000 0 0
1 208 PHE QB 93 no 100.0 100.0 1.588 1.588 0.000 1 0 no 0.000 0 0
1 213 GLY QA 19 no 100.0 100.0 1.611 1.611 0.000 7 1 no 0.002 0 0
1 216 LEU QD 4 no 100.0 100.0 4.073 4.073 0.000 12 4 no 0.000 0 0
1 219 TYR QE 69 no 100.0 100.0 33.393 33.394 0.000 3 1 no 0.022 0 0
1 220 LEU QD 59 no 100.0 100.0 0.969 0.969 0.000 4 3 no 0.000 0 0
1 224 GLY QA 76 no 100.0 100.0 0.336 0.336 0.000 2 0 no 0.000 0 0
1 225 VAL QG 109 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0
stop_
save_
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