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 |
|
|
470267 |
1akk   |
4189 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_1akk
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 100
_Stereo_assign_list.Swap_count 16
_Stereo_assign_list.Swap_percentage 16.0
_Stereo_assign_list.Deassign_count 18
_Stereo_assign_list.Deassign_percentage 18.0
_Stereo_assign_list.Model_count 1
_Stereo_assign_list.Total_e_low_states 72.850
_Stereo_assign_list.Total_e_high_states 281.231
_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 GLY QA 53 no 100.0 21.4 0.482 2.252 1.770 9 0 yes 1.138 1 2
1 2 ASP QB 34 yes 100.0 18.6 0.213 1.145 0.932 13 2 yes 0.883 0 1
1 3 VAL QG 11 no 100.0 40.7 0.504 1.237 0.733 24 3 no 0.000 0 0
1 4 GLU QB 92 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 4 GLU QG 91 no 100.0 27.5 0.014 0.052 0.038 4 0 no 0.194 0 0
1 6 GLY QA 21 no 100.0 99.8 0.592 0.594 0.001 18 1 no 0.033 0 0
1 8 LYS QB 62 yes 100.0 70.9 0.526 0.741 0.216 8 0 no 0.397 0 0
1 10 PHE QB 24 no 100.0 0.0 0.000 0.000 0.000 18 12 no 0.000 0 0
1 10 PHE QD 7 yes 100.0 28.8 7.628 26.507 18.879 34 24 yes 1.555 1 2
1 10 PHE QE 9 yes 100.0 5.7 0.199 3.508 3.308 27 18 no 0.000 0 0
1 11 VAL QG 19 no 100.0 100.0 0.684 0.684 0.000 20 8 no 0.000 0 0
1 12 GLN QB 54 no 100.0 85.1 1.577 1.854 0.277 9 1 yes 0.526 0 1
1 12 GLN QE 97 no 100.0 0.0 0.000 0.000 0.000 3 2 no 0.000 0 0
1 12 GLN QG 51 no 100.0 100.0 0.879 0.879 0.000 10 3 no 0.000 0 0
1 16 GLN QB 36 no 100.0 100.0 0.479 0.479 0.000 13 6 no 0.000 0 0
1 16 GLN QE 52 no 100.0 98.2 1.017 1.036 0.019 10 6 no 0.138 0 0
1 16 GLN QG 45 no 100.0 96.8 0.223 0.231 0.007 11 6 no 0.085 0 0
1 17 CYS QB 96 no 100.0 99.9 1.702 1.703 0.001 3 0 no 0.036 0 0
1 18 HIS QB 20 no 100.0 100.0 3.129 3.130 0.000 19 7 no 0.005 0 0
1 20 VAL QG 15 no 100.0 100.0 0.777 0.777 0.000 22 7 no 0.000 0 0
1 22 LYS QB 61 no 100.0 100.0 0.081 0.081 0.000 8 0 no 0.000 0 0
1 23 GLY QA 80 no 100.0 0.0 0.000 0.000 0.000 5 0 no 0.000 0 0
1 24 GLY QA 79 no 100.0 0.0 0.000 0.000 0.000 5 0 no 0.000 0 0
1 25 LYS QB 60 no 100.0 100.0 0.005 0.005 0.000 8 0 no 0.072 0 0
1 25 LYS QG 69 no 100.0 100.0 0.004 0.004 0.000 7 0 no 0.000 0 0
1 26 HIS QB 68 no 100.0 0.0 0.000 0.000 0.000 7 0 no 0.000 0 0
1 29 GLY QA 30 no 100.0 99.8 3.603 3.612 0.009 15 5 no 0.093 0 0
1 30 PRO QB 25 yes 100.0 82.1 0.252 0.307 0.055 17 8 no 0.202 0 0
1 30 PRO QD 10 no 100.0 100.0 0.011 0.011 0.000 25 15 no 0.000 0 0
1 30 PRO QG 14 no 100.0 22.1 0.435 1.966 1.531 23 13 yes 1.015 1 1
1 31 ASN QB 26 no 100.0 75.6 0.415 0.548 0.134 16 0 no 0.355 0 0
1 32 LEU QD 40 no 100.0 100.0 0.001 0.001 0.000 12 7 no 0.000 0 0
1 34 GLY QA 76 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 35 LEU QB 29 no 100.0 90.3 0.042 0.046 0.004 15 4 no 0.064 0 0
1 35 LEU QD 6 no 100.0 100.0 0.126 0.126 0.000 35 10 no 0.000 0 0
1 36 PHE QB 33 no 100.0 90.1 0.022 0.025 0.002 13 0 no 0.048 0 0
1 37 GLY QA 95 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 38 ARG QB 59 no 100.0 100.0 0.502 0.502 0.000 8 0 no 0.000 0 0
1 39 LYS QB 99 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 41 GLY QA 50 no 100.0 14.6 0.568 3.901 3.333 10 2 yes 1.513 1 3
1 42 GLN QB 83 no 100.0 0.0 0.000 0.000 0.000 5 1 no 0.000 0 0
1 42 GLN QE 84 yes 100.0 100.0 2.007 2.007 0.000 5 3 no 0.000 0 0
1 42 GLN QG 63 no 100.0 38.4 1.152 2.999 1.847 8 4 yes 0.897 0 1
1 44 PRO QB 90 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 44 PRO QD 100 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 44 PRO QG 98 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 45 GLY QA 89 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 46 PHE QB 41 no 100.0 0.0 0.000 0.000 0.000 11 2 no 0.000 0 0
1 46 PHE QD 23 no 100.0 93.2 0.357 0.384 0.026 18 9 no 0.033 0 0
1 46 PHE QE 46 no 100.0 99.8 0.210 0.210 0.000 11 10 no 0.000 0 0
1 48 TYR QB 75 no 100.0 100.0 0.093 0.093 0.000 6 0 no 0.000 0 0
1 52 ASN QB 58 no 100.0 91.1 0.607 0.667 0.060 8 0 no 0.244 0 0
1 54 ASN QB 43 no 100.0 100.0 0.922 0.922 0.000 11 3 no 0.000 0 0
1 54 ASN QD 72 no 100.0 0.0 0.000 0.000 0.000 7 3 no 0.000 0 0
1 55 LYS QB 57 yes 100.0 85.2 0.527 0.619 0.092 8 0 no 0.303 0 0
1 56 GLY QA 82 yes 100.0 58.2 0.471 0.809 0.338 5 1 no 0.057 0 0
1 57 ILE QG 28 no 100.0 12.8 0.270 2.111 1.841 15 1 yes 1.016 1 2
1 59 TRP QB 49 no 100.0 100.0 0.003 0.003 0.000 10 2 no 0.054 0 0
1 62 GLU QB 78 no 100.0 100.0 0.467 0.467 0.000 5 0 no 0.000 0 0
1 62 GLU QG 38 no 100.0 100.0 0.865 0.865 0.000 12 0 no 0.015 0 0
1 64 LEU QB 12 yes 100.0 54.7 1.293 2.363 1.070 24 7 yes 0.763 0 2
1 64 LEU QD 2 yes 100.0 100.0 0.169 0.169 0.000 57 13 no 0.000 0 0
1 65 MET QB 88 no 100.0 84.9 2.198 2.590 0.392 4 0 yes 0.523 0 1
1 66 GLU QB 39 no 100.0 97.0 0.355 0.366 0.011 12 2 no 0.103 0 0
1 66 GLU QG 71 no 100.0 87.2 2.340 2.684 0.343 7 2 yes 0.586 0 1
1 67 TYR QB 13 no 100.0 0.0 0.000 0.000 0.000 23 4 no 0.000 0 0
1 68 LEU QB 32 yes 100.0 75.7 6.795 8.978 2.183 14 5 yes 0.722 0 1
1 68 LEU QD 1 no 100.0 100.0 6.508 6.508 0.000 63 22 no 0.187 0 0
1 69 GLU QB 74 no 100.0 94.6 3.551 3.754 0.203 6 0 no 0.429 0 0
1 70 ASN QB 94 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 71 PRO QD 70 no 100.0 99.7 1.028 1.031 0.003 7 2 no 0.052 0 0
1 71 PRO QG 56 no 100.0 99.8 3.409 3.416 0.007 9 4 no 0.084 0 0
1 72 LYS QB 44 no 100.0 99.6 0.011 0.011 0.000 11 4 no 0.107 0 0
1 72 LYS QG 35 yes 100.0 75.2 0.190 0.253 0.063 13 5 no 0.250 0 0
1 73 LYS QB 67 no 100.0 0.0 0.000 0.000 0.000 7 0 no 0.000 0 0
1 76 PRO QB 42 no 100.0 99.8 7.074 7.088 0.013 11 3 no 0.084 0 0
1 76 PRO QG 55 no 100.0 95.1 1.211 1.273 0.063 9 3 no 0.250 0 0
1 77 GLY QA 87 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 79 LYS QG 66 no 100.0 96.3 0.015 0.015 0.001 7 0 no 0.124 0 0
1 80 MET QB 73 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 80 MET QG 93 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 81 ILE QG 47 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.000 0 0
1 84 GLY QA 48 no 100.0 93.4 2.014 2.157 0.143 10 2 no 0.209 0 0
1 85 ILE QG 18 no 100.0 3.8 0.425 11.259 10.835 20 4 yes 1.410 2 2
1 86 LYS QB 31 no 100.0 97.8 0.341 0.349 0.008 14 1 no 0.073 0 0
1 86 LYS QE 81 no 100.0 53.6 2.559 4.778 2.219 5 1 yes 1.479 1 1
1 90 GLU QB 37 no 100.0 5.0 0.000 0.005 0.005 12 0 no 0.071 0 0
1 91 ARG QB 86 no 100.0 100.0 0.093 0.093 0.000 4 0 no 0.000 0 0
1 94 LEU QB 16 no 100.0 4.7 0.044 0.941 0.897 22 9 yes 0.947 0 1
1 94 LEU QD 5 no 100.0 23.4 1.633 6.988 5.355 41 19 no 0.285 0 0
1 95 ILE QG 17 yes 100.0 61.8 4.302 6.957 2.656 21 3 yes 1.135 1 3
1 97 TYR QB 22 no 100.0 97.2 0.056 0.058 0.002 18 8 no 0.040 0 0
1 97 TYR QD 4 yes 100.0 92.9 77.431 83.316 5.885 43 21 yes 0.936 0 5
1 97 TYR QE 8 yes 100.0 96.3 41.830 43.420 1.590 32 19 no 0.019 0 0
1 98 LEU QB 27 yes 100.0 67.5 1.555 2.304 0.749 16 4 yes 0.601 0 1
1 98 LEU QD 3 no 100.0 61.3 3.525 5.751 2.226 46 25 no 0.000 0 0
1 99 LYS QE 85 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 100 LYS QB 77 no 100.0 77.0 1.594 2.071 0.477 6 1 no 0.219 0 0
1 100 LYS QG 65 no 100.0 100.0 0.068 0.068 0.000 7 0 no 0.000 0 0
1 103 ASN QB 64 no 100.0 100.0 0.119 0.119 0.000 7 0 no 0.000 0 0
stop_
save_
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