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 |
|
|
522754 |
2l6a   |
17305 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2l6a
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 103
_Stereo_assign_list.Swap_count 0
_Stereo_assign_list.Swap_percentage 0.0
_Stereo_assign_list.Deassign_count 15
_Stereo_assign_list.Deassign_percentage 14.6
_Stereo_assign_list.Model_count 20
_Stereo_assign_list.Total_e_low_states 82.686
_Stereo_assign_list.Total_e_high_states 207.166
_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 9 ARG QB 103 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.090 0 0
1 12 LEU QB 80 no 100.0 0.0 0.000 0.006 0.006 4 0 no 0.292 0 0
1 12 LEU QD 47 no 100.0 0.0 0.000 0.328 0.328 8 4 no 0.099 0 0
1 14 ARG QB 102 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 15 LEU QD 28 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.000 0 0
1 18 TYR QB 41 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 19 LEU QB 46 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
1 19 LEU QD 13 no 0.0 0.0 0.000 0.055 0.055 16 8 no 0.101 0 0
1 20 GLU QB 101 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 20 GLU QG 100 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 21 GLU QB 84 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.004 0 0
1 22 LEU QB 6 no 100.0 98.5 2.452 2.490 0.038 19 7 no 0.323 0 0
1 22 LEU QD 31 no 100.0 0.0 0.000 0.001 0.001 10 2 no 0.141 0 0
1 23 GLU QB 62 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.058 0 0
1 23 GLU QG 99 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 25 VAL QG 1 no 100.0 98.4 13.377 13.598 0.221 34 10 no 0.596 0 5
1 26 GLU QB 8 no 100.0 100.0 3.057 3.057 0.000 17 4 no 0.068 0 0
1 26 GLU QG 82 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
1 27 LEU QB 18 no 100.0 97.4 7.959 8.169 0.210 14 5 no 0.596 0 5
1 27 LEU QD 32 no 100.0 0.0 0.000 0.000 0.000 10 6 no 0.000 0 0
1 28 LYS QB 79 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 28 LYS QG 56 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 29 LYS QB 98 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 29 LYS QG 61 no 100.0 0.0 0.000 0.003 0.003 6 2 no 0.104 0 0
1 30 PHE QB 14 no 85.0 98.8 0.403 0.408 0.005 15 0 no 0.232 0 0
1 31 LYS QB 55 no 100.0 0.0 0.000 0.253 0.253 6 0 no 0.775 0 6
1 32 LEU QB 45 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
1 32 LEU QD 17 no 100.0 0.0 0.000 0.004 0.004 14 4 no 0.128 0 0
1 33 TYR QB 27 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.000 0 0
1 34 LEU QB 23 no 100.0 83.7 5.093 6.087 0.993 12 3 yes 1.462 7 19
1 34 LEU QD 2 no 100.0 88.5 3.763 4.249 0.487 32 11 no 0.677 0 8
1 35 GLY QA 12 no 100.0 53.7 11.073 20.624 9.551 16 6 yes 2.840 63 99
1 39 GLU QB 78 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 40 LEU QB 77 no 100.0 0.0 0.000 0.009 0.009 4 0 no 0.174 0 0
1 40 LEU QD 42 no 100.0 0.0 0.000 2.159 2.159 8 2 yes 1.798 9 19
1 42 GLU QB 97 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 43 GLY QA 76 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 44 LYS QD 96 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 44 LYS QG 54 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.028 0 0
1 45 ILE QG 11 no 100.0 97.8 4.808 4.914 0.106 16 2 no 0.609 0 1
1 46 PRO QB 75 no 100.0 0.0 0.000 0.020 0.020 4 0 no 0.238 0 0
1 46 PRO QD 34 no 100.0 87.1 2.379 2.731 0.352 9 1 yes 0.881 0 10
1 46 PRO QG 40 no 100.0 95.8 6.349 6.628 0.280 8 0 yes 0.681 0 13
1 47 TRP QB 65 no 45.0 29.8 0.081 0.271 0.190 5 0 no 0.805 0 8
1 48 GLY QA 48 no 100.0 77.8 4.452 5.719 1.267 7 0 yes 1.618 9 26
1 50 MET QB 53 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 50 MET QG 44 no 100.0 0.0 0.000 0.233 0.233 8 4 no 0.121 0 0
1 51 GLU QB 95 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.047 0 0
1 51 GLU QG 94 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 52 LYS QB 74 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.035 0 0
1 54 GLY QA 83 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.015 0 0
1 55 PRO QB 39 no 95.0 92.4 0.658 0.713 0.054 8 0 no 0.534 0 1
1 55 PRO QD 64 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.045 0 0
1 55 PRO QG 93 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.023 0 0
1 56 LEU QD 73 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 57 GLU QB 38 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.004 0 0
1 57 GLU QG 37 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 58 MET QB 21 no 100.0 96.2 0.743 0.772 0.030 13 2 no 0.398 0 0
1 58 MET QG 10 no 100.0 67.1 3.618 5.391 1.773 16 2 yes 2.375 10 18
1 60 GLN QB 92 no 100.0 0.0 0.000 0.004 0.004 2 0 no 0.104 0 0
1 60 GLN QG 7 no 95.0 14.8 0.268 1.815 1.547 17 4 yes 1.726 9 34
1 61 LEU QB 72 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.051 0 0
1 61 LEU QD 16 no 100.0 0.0 0.000 0.801 0.801 14 4 yes 1.664 7 14
1 62 LEU QB 15 no 100.0 100.0 0.633 0.633 0.000 15 4 no 0.000 0 0
1 62 LEU QD 20 no 100.0 0.0 0.000 0.003 0.003 14 8 no 0.089 0 0
1 63 ILE QG 33 no 100.0 99.3 0.285 0.287 0.002 9 1 no 0.059 0 0
1 65 HIS QB 52 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 66 PHE QB 5 no 100.0 100.0 2.206 2.207 0.001 20 3 no 0.055 0 0
1 67 GLY QA 63 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 68 PRO QB 57 no 100.0 100.0 0.743 0.743 0.000 6 1 no 0.037 0 0
1 68 PRO QD 43 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.039 0 0
1 68 PRO QG 91 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 69 GLU QG 71 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.010 0 0
1 70 GLU QB 60 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.055 0 0
1 70 GLU QG 70 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 72 TRP QB 69 no 100.0 100.0 0.149 0.149 0.000 4 0 no 0.000 0 0
1 73 ARG QB 68 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.059 0 0
1 73 ARG QG 51 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 74 LEU QB 19 no 100.0 100.0 0.539 0.539 0.000 14 6 no 0.024 0 0
1 74 LEU QD 4 no 100.0 89.6 31.814 35.525 3.711 29 8 yes 1.667 38 40
1 76 LEU QB 9 no 95.0 47.4 1.142 2.408 1.265 16 2 yes 1.781 12 16
1 76 LEU QD 3 no 100.0 81.9 8.068 9.856 1.788 30 5 yes 1.960 12 39
1 79 PHE QB 25 no 100.0 96.7 3.738 3.867 0.129 12 5 yes 1.425 1 2
1 80 GLU QB 22 no 100.0 87.3 1.299 1.487 0.188 12 2 no 0.614 0 6
1 82 ILE QG 50 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 83 ASN QB 90 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.071 0 0
1 84 ARG QB 35 no 100.0 92.8 1.186 1.278 0.092 9 2 no 0.349 0 0
1 84 ARG QD 89 no 100.0 0.0 0.000 0.005 0.005 2 0 no 0.200 0 0
1 85 LYS QB 67 no 100.0 0.0 0.000 0.003 0.003 4 0 no 0.152 0 0
1 86 ASP QB 88 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 87 LEU QB 59 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.019 0 0
1 87 LEU QD 24 no 100.0 0.0 0.000 0.015 0.015 12 4 no 0.316 0 0
1 88 TRP QB 30 no 100.0 0.0 0.000 0.001 0.001 10 2 no 0.060 0 0
1 89 GLU QB 26 no 100.0 69.9 1.326 1.897 0.571 10 0 yes 1.308 2 15
1 89 GLU QG 49 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.048 0 0
1 90 ARG QB 29 no 100.0 100.0 0.818 0.819 0.000 10 2 no 0.050 0 0
1 90 ARG QD 81 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
1 90 ARG QG 87 no 0.0 0.0 0.000 0.004 0.004 2 0 no 0.153 0 0
1 91 GLY QA 36 no 5.0 0.0 0.000 53.917 53.917 8 0 yes 5.596 78 78
1 92 GLN QB 86 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.004 0 0
1 92 GLN QG 58 no 100.0 0.0 0.000 0.006 0.006 6 2 no 0.336 0 0
1 93 ARG QB 66 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.063 0 0
1 95 ASP QB 85 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.009 0 0
stop_
save_
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