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 |
|
|
601919 |
2n1g   |
25559 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2n1g
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 122
_Stereo_assign_list.Swap_count 0
_Stereo_assign_list.Swap_percentage 0.0
_Stereo_assign_list.Deassign_count 17
_Stereo_assign_list.Deassign_percentage 13.9
_Stereo_assign_list.Model_count 20
_Stereo_assign_list.Total_e_low_states 526.879
_Stereo_assign_list.Total_e_high_states 676.177
_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 1 ASN QB 35 no 95.0 0.0 0.000 0.145 0.145 8 0 no 0.553 0 3
1 1 ASN QD 96 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 2 LEU QD 11 no 100.0 72.9 14.825 20.344 5.519 15 5 yes 2.897 20 20
1 4 GLY QA 120 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 6 VAL QG 95 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 7 GLU QB 61 no 0.0 0.0 0.000 0.190 0.190 6 0 yes 1.036 1 5
1 7 GLU QG 60 no 100.0 0.0 0.000 0.162 0.162 6 0 no 0.659 0 7
1 8 PHE QB 94 no 100.0 0.0 0.000 0.134 0.134 4 0 no 0.461 0 0
1 9 ASN QB 93 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 9 ASN QD 92 no 100.0 0.0 0.000 0.029 0.029 4 0 no 0.398 0 0
1 10 ASP QB 59 no 100.0 0.0 0.000 0.156 0.156 6 0 no 0.628 0 4
1 11 VAL QG 8 no 100.0 0.0 0.000 0.000 0.000 16 4 no 0.000 0 0
1 12 LYS QB 91 no 100.0 0.0 0.000 0.007 0.007 4 0 no 0.182 0 0
1 12 LYS QD 119 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.138 0 0
1 12 LYS QE 118 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 12 LYS QG 58 no 100.0 0.0 0.000 0.004 0.004 6 0 no 0.236 0 0
1 14 LEU QB 65 no 10.0 0.0 0.000 37.322 37.322 6 4 yes 4.533 40 41
1 14 LEU QD 16 no 100.0 2.9 1.043 35.655 34.613 12 5 yes 3.502 40 45
1 15 LEU QB 90 no 100.0 0.0 0.000 0.062 0.062 4 0 no 0.694 0 1
1 15 LEU QD 3 no 100.0 64.2 31.188 48.585 17.397 22 2 yes 5.528 21 39
1 16 ARG QB 43 no 100.0 0.0 0.000 0.145 0.145 8 4 no 1.000 0 4
1 16 ARG QD 42 no 100.0 0.0 0.000 0.019 0.019 8 4 no 0.475 0 0
1 17 GLU QG 22 no 85.0 0.0 0.000 28.682 28.682 10 4 yes 4.086 80 80
1 18 TRP QB 99 no 20.0 0.0 0.000 57.432 57.432 4 4 yes 4.106 40 40
1 25 PRO QD 64 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 25 PRO QG 63 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 26 MET QB 117 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.065 0 0
1 26 MET QG 34 no 100.0 0.0 0.000 0.188 0.188 8 0 no 0.730 0 6
1 27 GLU QB 116 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 28 GLU QB 121 no 0.0 0.0 0.000 0.003 0.003 2 2 no 0.238 0 0
1 29 ASP QB 41 no 80.0 1.1 0.361 33.762 33.401 8 4 yes 5.152 40 46
1 31 LEU QB 89 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 31 LEU QD 88 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 32 GLN QB 62 no 30.0 6.3 0.081 1.300 1.219 6 2 yes 1.226 2 3
1 32 GLN QE 87 no 0.0 0.0 0.000 0.387 0.387 4 0 yes 1.285 1 14
1 32 GLN QG 24 no 100.0 0.0 0.000 0.016 0.016 9 3 no 0.042 0 0
1 33 VAL QG 7 no 100.0 94.5 7.391 7.825 0.433 17 4 yes 0.982 0 13
1 34 VAL QG 21 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.000 0 0
1 35 LYS QB 86 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 35 LYS QD 115 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 37 CYS QB 85 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 39 ASP QB 57 no 0.0 0.0 0.000 0.010 0.010 6 0 no 0.355 0 0
1 40 LEU QB 84 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 40 LEU QD 5 no 100.0 0.0 0.000 0.000 0.000 20 12 no 0.000 0 0
1 43 GLU QB 98 no 100.0 0.0 0.000 0.502 0.502 4 4 no 0.000 0 0
1 43 GLU QG 83 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 44 LYS QD 40 no 0.0 0.0 0.000 0.502 0.502 8 4 yes 0.940 0 18
1 44 LYS QE 114 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 44 LYS QG 82 no 100.0 0.0 0.000 0.165 0.165 4 0 no 0.636 0 4
1 45 ASP QB 39 no 0.0 0.0 0.000 0.017 0.017 8 4 no 0.196 0 0
1 46 LEU QB 113 no 100.0 0.0 0.000 0.017 0.017 2 0 no 0.177 0 0
1 46 LEU QD 33 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 47 GLU QG 38 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
1 48 LYS QB 17 no 0.0 0.0 0.000 0.063 0.063 12 8 no 0.323 0 0
1 48 LYS QD 97 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 48 LYS QE 9 no 100.0 0.0 0.000 0.280 0.280 16 8 no 0.708 0 12
1 49 LEU QB 56 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 49 LEU QD 14 no 100.0 0.0 0.000 0.000 0.000 12 0 no 0.000 0 0
1 51 LEU QB 81 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 51 LEU QD 15 no 100.0 0.0 0.000 0.000 0.000 12 4 no 0.000 0 0
1 52 VAL QG 55 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 54 LYS QB 80 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 54 LYS QD 79 no 100.0 0.0 0.000 0.013 0.013 4 0 no 0.512 0 1
1 54 LYS QG 78 no 0.0 0.0 0.000 0.029 0.029 4 0 no 0.595 0 1
1 55 TYR QB 54 no 100.0 0.0 0.000 0.053 0.053 6 0 no 0.868 0 2
1 56 MET QB 112 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 58 ARG QG 111 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 59 LEU QB 53 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 59 LEU QD 1 no 100.0 0.0 0.000 0.000 0.000 30 8 no 0.000 0 0
1 60 MET QB 32 no 100.0 0.0 0.000 0.033 0.033 8 0 no 0.542 0 1
1 60 MET QG 77 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 61 GLN QE 31 no 100.0 0.0 0.000 0.026 0.026 8 0 no 0.432 0 0
1 62 GLN QE 76 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 64 VAL QG 75 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 65 GLU QG 110 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 66 SER QB 109 no 100.0 0.0 0.000 0.010 0.010 2 0 no 0.276 0 0
1 67 VAL QG 6 no 100.0 0.0 0.000 0.000 0.000 18 8 no 0.000 0 0
1 68 TRP QB 108 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 69 ASN QD 13 no 0.0 0.0 0.000 0.240 0.240 12 0 no 0.614 0 9
1 70 MET QG 52 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 72 PHE QB 30 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.059 0 0
1 73 ASP QB 51 no 100.0 0.0 0.000 0.003 0.003 6 0 no 0.231 0 0
1 74 PHE QB 50 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 75 ILE QG 107 no 100.0 0.0 0.000 0.214 0.214 2 0 no 0.599 0 9
1 76 LEU QB 106 no 100.0 0.0 0.000 0.046 0.046 2 0 no 0.411 0 0
1 76 LEU QD 49 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 77 ASP QB 48 no 100.0 0.0 0.000 0.170 0.170 6 0 no 0.744 0 7
1 78 ASN QB 105 no 100.0 0.0 0.000 0.004 0.004 2 0 no 0.098 0 0
1 78 ASN QD 47 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 79 VAL QG 29 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 80 GLN QB 37 no 0.0 0.0 0.000 0.087 0.087 8 4 no 0.445 0 0
1 80 GLN QE 4 no 95.0 0.0 0.000 0.359 0.359 20 4 no 0.702 0 14
1 80 GLN QG 74 no 100.0 0.0 0.000 0.153 0.153 4 0 no 0.614 0 7
1 81 VAL QG 73 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 82 VAL QG 20 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.000 0 0
1 83 LEU QD 19 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.000 0 0
1 84 GLN QB 28 no 100.0 0.0 0.000 0.038 0.038 8 0 no 0.458 0 0
1 85 GLN QB 46 no 100.0 0.0 0.000 0.014 0.014 6 0 no 0.339 0 0
1 85 GLN QE 104 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 85 GLN QG 45 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.077 0 0
1 87 TYR QB 27 no 100.0 0.0 0.000 0.260 0.260 8 0 no 0.946 0 6
1 88 GLY QA 103 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.135 0 0
1 89 SER QB 102 no 100.0 0.0 0.000 0.021 0.021 2 0 no 0.285 0 0
1 91 LEU QD 18 no 100.0 0.0 0.000 0.012 0.012 10 0 no 0.481 0 0
1 92 LYS QB 72 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 92 LYS QG 71 no 100.0 0.0 0.000 0.004 0.004 4 0 no 0.207 0 0
1 93 VAL QG 44 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
2 3 ASN QD 122 no 40.0 99.3 0.203 0.205 0.001 1 0 no 0.133 0 0
2 4 MET QB 70 no 10.0 100.0 0.000 0.000 0.000 4 0 no 0.000 0 0
2 4 MET QG 69 no 100.0 97.8 0.006 0.007 0.000 4 0 no 0.253 0 0
2 5 MET QB 26 no 90.0 83.3 0.166 0.200 0.033 8 0 no 0.241 0 0
2 5 MET QG 68 no 90.0 15.5 0.016 0.103 0.087 4 0 no 0.620 0 4
2 6 SER QB 23 no 60.0 70.9 0.555 0.784 0.228 9 0 yes 1.139 2 5
2 7 ASN QD 36 no 30.0 65.3 0.313 0.480 0.167 8 2 no 0.800 0 6
2 8 PHE QD 100 no 100.0 27.0 3.177 11.762 8.585 3 0 yes 3.041 20 26
2 8 PHE QE 12 no 70.0 34.5 58.828 170.280 111.452 14 8 yes 7.647 161 197
2 9 PHE QB 2 no 100.0 39.6 16.036 40.522 24.486 26 7 yes 6.559 23 51
2 9 PHE QD 10 no 65.0 8.6 15.099 175.891 160.792 16 14 yes 8.883 191 265
2 11 LYS QB 25 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
2 14 MET QB 67 no 10.0 90.9 0.003 0.003 0.000 4 0 no 0.054 0 0
2 14 MET QG 66 no 20.0 13.5 0.006 0.041 0.035 4 0 no 0.354 0 0
2 15 ASN QB 101 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
stop_
save_
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