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 |
|
|
478979 |
2kq5   |
16589 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2kq5
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 52
_Stereo_assign_list.Swap_count 13
_Stereo_assign_list.Swap_percentage 25.0
_Stereo_assign_list.Deassign_count 28
_Stereo_assign_list.Deassign_percentage 53.8
_Stereo_assign_list.Model_count 21
_Stereo_assign_list.Total_e_low_states 78.039
_Stereo_assign_list.Total_e_high_states 219.205
_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 GLN QB 52 no 57.1 89.6 0.363 0.405 0.042 1 1 yes 1.315 1 9
1 2 GLN QG 47 no 61.9 13.0 0.088 0.680 0.592 1 0 yes 1.585 6 9
1 3 VAL QG 14 no 100.0 98.5 9.992 10.145 0.152 7 1 no 0.000 0 0
1 4 VAL QG 3 no 100.0 90.1 6.766 7.513 0.747 13 2 yes 1.789 4 13
1 8 SER QB 18 no 100.0 0.0 0.000 0.340 0.340 6 0 yes 1.256 1 9
1 9 ASN QB 31 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 13 LYS QB 23 no 66.7 97.1 0.155 0.160 0.005 4 2 yes 1.038 1 2
1 13 LYS QD 46 no 76.2 57.9 0.223 0.385 0.162 1 0 yes 1.370 1 3
1 13 LYS QE 34 no 76.2 1.9 0.057 3.049 2.991 2 1 yes 3.055 10 13
1 13 LYS QG 41 yes 90.5 64.9 0.733 1.130 0.397 2 2 no 0.944 0 6
1 14 GLN QB 33 no 61.9 2.1 0.090 4.345 4.254 2 1 yes 3.835 20 22
1 16 LEU QB 45 no 90.5 100.0 0.780 0.780 0.000 1 0 no 0.000 0 0
1 16 LEU QD 17 no 95.2 72.5 4.712 6.503 1.791 7 5 yes 2.192 8 26
1 17 GLU QB 9 no 100.0 79.9 14.934 18.688 3.754 10 2 yes 1.917 24 35
1 17 GLU QG 20 no 57.1 10.7 0.868 8.120 7.252 5 1 yes 2.827 47 56
1 19 VAL QG 7 no 95.2 69.8 12.326 17.657 5.331 11 4 yes 3.461 15 23
1 20 GLN QB 29 no 57.1 27.7 1.025 3.706 2.681 3 2 no 0.772 0 3
1 20 GLN QG 51 no 23.8 48.3 0.146 0.303 0.157 1 1 no 0.581 0 1
1 21 ARG QB 5 yes 95.2 55.3 0.688 1.244 0.556 12 2 yes 1.181 1 14
1 21 ARG QD 22 no 0.0 0.0 0.000 0.187 0.187 4 2 no 0.000 0 0
1 21 ARG QG 12 yes 100.0 76.9 14.422 18.745 4.322 8 4 yes 2.568 14 43
1 22 LEU QB 15 yes 100.0 50.0 1.529 3.056 1.527 7 3 yes 1.891 2 14
1 23 LEU QB 40 yes 100.0 91.6 3.091 3.376 0.285 2 2 no 0.493 0 0
1 23 LEU QD 8 no 100.0 73.8 7.153 9.687 2.534 11 6 yes 2.424 12 17
1 24 PRO QB 39 yes 100.0 100.0 0.223 0.223 0.000 2 2 no 0.000 0 0
1 24 PRO QD 11 yes 100.0 56.2 16.041 28.540 12.499 9 6 yes 2.567 41 66
1 24 PRO QG 50 yes 100.0 97.2 0.178 0.183 0.005 1 1 no 0.072 0 0
1 25 VAL QG 6 no 100.0 67.0 0.874 1.304 0.431 11 3 no 0.518 0 1
1 26 LEU QB 28 yes 100.0 58.2 0.243 0.418 0.175 3 2 no 0.462 0 0
1 26 LEU QD 1 no 100.0 39.6 2.040 5.153 3.113 15 6 yes 1.758 21 41
1 27 CYS QB 27 yes 76.2 52.5 0.544 1.036 0.493 3 1 no 0.435 0 0
1 28 GLN QB 32 yes 95.2 97.0 0.418 0.431 0.013 2 1 no 0.518 0 1
1 28 GLN QG 44 no 57.1 44.0 0.185 0.420 0.235 1 0 yes 1.181 1 8
1 30 HIS QB 26 no 4.8 58.0 0.006 0.010 0.004 3 1 no 0.270 0 0
1 34 PRO QD 38 no 100.0 99.5 1.483 1.490 0.007 2 2 no 0.270 0 0
1 34 PRO QG 37 no 33.3 98.1 0.202 0.205 0.004 2 2 no 0.000 0 0
1 35 GLU QB 16 yes 100.0 69.3 1.187 1.713 0.527 7 5 yes 1.560 3 6
1 35 GLU QG 25 no 38.1 11.8 0.257 2.175 1.918 4 3 no 0.857 0 4
1 36 GLN QB 24 no 47.6 22.4 0.055 0.245 0.190 4 3 yes 1.384 1 2
1 36 GLN QG 49 no 71.4 24.6 0.083 0.338 0.255 1 1 yes 1.072 2 3
1 37 VAL QG 30 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 38 VAL QG 4 no 100.0 98.7 6.466 6.551 0.085 12 1 no 0.757 0 3
1 40 ILE QG 21 no 100.0 82.9 2.951 3.559 0.608 5 4 yes 1.433 2 15
1 43 HIS QB 13 no 95.2 95.4 0.280 0.293 0.013 7 0 no 0.487 0 0
1 44 ASP QB 10 no 100.0 69.1 10.727 15.519 4.792 9 1 yes 2.292 33 55
1 45 GLY QA 43 no 100.0 100.0 0.044 0.044 0.000 1 0 no 0.000 0 0
1 46 GLY QA 42 yes 100.0 76.3 1.196 1.567 0.371 1 0 yes 1.743 3 4
1 47 LYS QB 48 no 52.4 22.2 0.230 1.037 0.807 1 1 no 0.703 0 6
1 47 LYS QE 36 no 57.1 4.2 0.058 1.378 1.320 2 2 yes 1.848 7 19
1 47 LYS QG 35 no 71.4 26.0 2.159 8.293 6.134 2 2 yes 2.201 17 26
1 50 LEU QB 19 no 100.0 93.0 0.656 0.705 0.049 5 0 no 0.311 0 0
1 50 LEU QD 2 no 100.0 75.7 12.238 16.171 3.933 14 2 yes 2.795 25 49
stop_
save_
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