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 |
|
|
375280 |
1f22   |
4743 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_1f22
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 69
_Stereo_assign_list.Swap_count 12
_Stereo_assign_list.Swap_percentage 17.4
_Stereo_assign_list.Deassign_count 29
_Stereo_assign_list.Deassign_percentage 42.0
_Stereo_assign_list.Model_count 35
_Stereo_assign_list.Total_e_low_states 52.508
_Stereo_assign_list.Total_e_high_states 105.966
_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 2 ASP QB 53 no 40.0 25.4 0.771 3.034 2.263 7 3 yes 1.326 2 38
1 3 VAL QG 57 no 42.9 6.6 0.011 0.172 0.160 6 0 yes 1.238 2 6
1 4 VAL QG 2 no 85.7 99.4 2.123 2.136 0.013 29 0 no 0.632 0 1
1 6 TYR QB 7 yes 82.9 59.9 0.101 0.168 0.067 20 5 no 0.400 0 0
1 7 GLU QB 25 no 34.3 5.6 0.028 0.500 0.472 13 4 no 0.604 0 10
1 8 ASN QB 19 yes 91.4 58.5 0.426 0.728 0.302 14 4 yes 1.243 1 16
1 8 ASN QD 4 no 25.7 4.9 0.014 0.278 0.264 23 9 yes 1.139 5 9
1 9 LYS QB 11 no 48.6 53.1 0.095 0.179 0.084 17 2 yes 1.137 2 6
1 9 LYS QE 58 no 60.0 46.7 0.630 1.349 0.719 6 2 yes 1.956 6 17
1 10 LYS QD 59 no 100.0 0.0 0.000 0.000 0.000 6 5 no 0.000 0 0
1 10 LYS QE 33 no 60.0 22.0 0.036 0.166 0.129 11 6 no 0.441 0 0
1 10 LYS QG 5 no 74.3 21.8 2.103 9.663 7.560 23 12 yes 3.963 55 97
1 11 GLY QA 12 no 71.4 51.1 0.542 1.062 0.520 17 4 yes 1.067 1 11
1 12 ASN QB 6 no 100.0 95.2 0.697 0.732 0.035 21 7 no 0.165 0 0
1 12 ASN QD 3 yes 100.0 61.5 6.121 9.947 3.826 24 9 yes 2.177 50 90
1 13 VAL QG 1 no 85.7 80.7 0.431 0.534 0.103 34 5 no 0.812 0 3
1 15 PHE QB 14 no 88.6 37.5 0.455 1.213 0.758 15 0 yes 1.281 4 38
1 16 ASP QB 56 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 17 HIS QB 36 no 2.9 44.2 0.002 0.005 0.003 10 0 no 0.202 0 0
1 18 LYS QB 16 no 74.3 19.8 0.394 1.994 1.600 15 6 yes 2.027 22 51
1 18 LYS QD 28 no 82.9 30.3 1.350 4.458 3.108 12 7 yes 2.225 41 95
1 18 LYS QG 20 no 82.9 70.6 1.407 1.994 0.587 14 6 yes 1.186 4 25
1 20 HIS QB 69 no 100.0 100.0 0.003 0.003 0.000 1 0 no 0.214 0 0
1 22 GLU QB 24 no 88.6 31.6 1.070 3.385 2.315 13 4 yes 1.183 13 69
1 22 GLU QG 32 no 100.0 97.8 1.722 1.762 0.040 11 2 no 0.447 0 0
1 23 LYS QB 23 yes 94.3 72.9 0.404 0.555 0.150 13 4 no 0.913 0 10
1 23 LYS QD 39 no 57.1 48.6 0.872 1.793 0.921 10 3 yes 1.097 4 51
1 23 LYS QG 21 no 94.3 76.0 6.250 8.220 1.970 14 7 yes 2.273 30 64
1 24 LEU QD 18 no 5.7 100.0 0.000 0.000 0.000 14 0 no 0.000 0 0
1 25 GLY QA 30 no 91.4 50.3 0.157 0.313 0.156 11 0 no 0.691 0 1
1 26 CYS QB 62 no 100.0 0.0 0.000 0.000 0.000 5 0 no 0.000 0 0
1 27 ASP QB 44 yes 77.1 25.6 2.332 9.093 6.761 9 1 yes 2.487 22 33
1 29 CYS QB 43 no 100.0 100.0 0.011 0.011 0.000 9 0 no 0.399 0 0
1 30 HIS QB 13 yes 82.9 81.6 0.403 0.494 0.091 16 3 no 0.761 0 1
1 31 GLU QB 31 no 82.9 91.9 0.075 0.081 0.007 11 2 no 0.523 0 3
1 31 GLU QG 47 yes 94.3 74.4 5.066 6.806 1.740 9 3 yes 1.343 4 32
1 32 GLY QA 61 no 51.4 84.7 0.005 0.006 0.001 5 0 no 0.079 0 0
1 34 PRO QB 41 no 100.0 95.8 5.354 5.589 0.236 10 5 no 0.761 0 17
1 34 PRO QD 65 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
1 34 PRO QG 10 no 57.1 5.7 0.142 2.479 2.337 18 8 yes 1.662 23 70
1 36 LYS QB 46 no 85.7 83.8 0.056 0.067 0.011 9 3 no 0.271 0 0
1 36 LYS QE 55 yes 85.7 83.2 0.244 0.293 0.049 6 0 no 0.668 0 2
1 36 LYS QG 38 no 45.7 39.0 0.081 0.207 0.127 10 3 no 0.914 0 15
1 37 ILE QG 9 no 100.0 79.5 4.057 5.100 1.043 18 2 yes 1.269 4 14
1 39 ILE QG 8 no 97.1 18.1 0.138 0.765 0.627 18 2 yes 1.269 12 19
1 40 ASP QB 54 no 60.0 85.7 0.213 0.249 0.035 6 0 no 0.359 0 0
1 41 LYS QB 34 no 77.1 21.7 1.264 5.821 4.557 11 7 yes 2.014 9 30
1 41 LYS QD 45 no 77.1 31.6 0.025 0.080 0.055 9 3 no 0.696 0 6
1 41 LYS QG 40 no 100.0 0.0 0.000 0.000 0.000 10 5 no 0.000 0 0
1 42 LYS QB 64 no 91.4 68.7 0.167 0.243 0.076 5 3 no 0.064 0 0
1 42 LYS QG 26 no 88.6 39.1 0.219 0.561 0.342 12 3 yes 1.288 2 12
1 43 SER QB 22 yes 91.4 94.2 0.337 0.357 0.021 13 0 no 0.490 0 0
1 45 HIS QB 51 no 100.0 100.0 0.014 0.014 0.000 7 0 no 0.378 0 0
1 47 ASP QB 42 no 82.9 87.4 0.087 0.099 0.013 9 0 yes 1.222 1 2
1 49 CYS QB 29 yes 100.0 99.8 0.905 0.907 0.001 11 0 no 0.213 0 0
1 52 CYS QB 35 no 40.0 61.3 0.396 0.646 0.250 10 0 no 0.970 0 13
1 54 LYS QB 15 no 34.3 21.4 0.225 1.055 0.829 15 6 yes 1.162 9 47
1 54 LYS QD 27 no 68.6 9.3 0.232 2.494 2.262 12 6 yes 2.124 17 48
1 54 LYS QG 17 no 74.3 62.9 0.867 1.379 0.511 15 8 yes 1.383 4 12
1 55 SER QB 49 no 74.3 26.0 0.237 0.912 0.676 8 1 yes 2.612 13 14
1 56 ASN QB 68 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 56 ASN QD 50 yes 82.9 26.7 0.516 1.935 1.419 8 3 yes 1.205 1 16
1 57 ASN QB 66 no 37.1 51.3 0.008 0.016 0.008 4 3 no 0.331 0 0
1 57 ASN QD 67 no 100.0 100.0 0.003 0.003 0.000 3 3 no 0.175 0 0
1 62 CYS QB 52 no 25.7 100.0 0.002 0.002 0.000 7 1 no 0.000 0 0
1 63 GLY QA 63 no 100.0 98.8 1.257 1.273 0.016 5 1 no 0.475 0 0
1 64 GLY QA 60 no 100.0 0.0 0.000 0.000 0.000 5 0 no 0.000 0 0
1 65 CYS QB 48 no 57.1 15.1 0.011 0.074 0.063 8 1 no 0.578 0 1
1 66 HIS QB 37 yes 97.1 56.7 0.291 0.514 0.222 10 2 no 0.493 0 0
stop_
save_
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