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 |
|
|
507241 |
2ecv   |
11163 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2ecv
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 75
_Stereo_assign_list.Swap_count 0
_Stereo_assign_list.Swap_percentage 0.0
_Stereo_assign_list.Deassign_count 10
_Stereo_assign_list.Deassign_percentage 13.3
_Stereo_assign_list.Model_count 20
_Stereo_assign_list.Total_e_low_states 19.678
_Stereo_assign_list.Total_e_high_states 298.886
_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 8 MET QB 75 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 12 ILE QG 49 no 100.0 0.0 0.000 0.001 0.001 6 0 no 0.118 0 0
1 13 LEU QB 60 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 14 VAL QG 74 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 15 ASN QB 59 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 16 VAL QG 32 no 100.0 98.4 4.843 4.924 0.081 12 0 no 0.689 0 3
1 18 GLU QB 43 no 25.0 11.6 0.150 1.290 1.140 9 5 yes 1.527 9 13
1 18 GLU QG 58 no 100.0 0.0 0.000 0.034 0.034 4 0 no 0.388 0 0
1 19 GLU QB 65 no 100.0 100.0 0.370 0.370 0.000 3 0 no 0.008 0 0
1 19 GLU QG 51 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.000 0 0
1 20 VAL QG 15 no 100.0 93.0 24.424 26.268 1.843 19 12 yes 1.819 10 37
1 22 CYS QB 8 no 100.0 94.0 7.540 8.020 0.480 26 10 yes 0.726 0 19
1 23 PRO QB 30 no 100.0 55.5 3.329 6.002 2.673 13 5 yes 1.260 40 40
1 23 PRO QD 7 no 100.0 85.6 10.580 12.363 1.784 27 11 yes 1.099 13 40
1 23 PRO QG 17 no 100.0 95.1 1.400 1.471 0.071 18 7 no 0.344 0 0
1 24 ILE QG 28 no 100.0 85.3 3.713 4.356 0.642 14 4 no 0.416 0 0
1 25 CYS QB 29 no 100.0 99.9 3.331 3.336 0.004 13 3 no 0.106 0 0
1 26 LEU QB 40 no 100.0 88.4 4.528 5.123 0.595 10 4 yes 0.926 0 19
1 26 LEU QD 24 no 100.0 99.5 21.255 21.354 0.099 15 6 no 0.330 0 0
1 27 GLU QB 39 no 100.0 97.1 2.332 2.401 0.070 10 4 no 0.384 0 0
1 27 GLU QG 50 no 0.0 0.0 0.000 0.005 0.005 6 2 no 0.144 0 0
1 28 LEU QB 25 no 100.0 78.8 1.924 2.441 0.517 15 7 yes 0.772 0 20
1 28 LEU QD 19 no 100.0 99.2 19.319 19.472 0.154 18 8 no 0.620 0 2
1 29 LEU QB 9 no 100.0 99.6 6.340 6.368 0.028 26 16 no 0.408 0 0
1 29 LEU QD 1 no 100.0 95.1 25.116 26.409 1.293 53 26 yes 1.121 4 29
1 31 GLN QB 52 no 100.0 0.0 0.000 6.222 6.222 6 4 yes 2.993 34 38
1 31 GLN QE 73 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 32 PRO QB 21 no 100.0 98.6 1.579 1.601 0.023 17 12 no 0.408 0 0
1 32 PRO QD 10 no 100.0 99.6 5.941 5.968 0.027 23 13 no 0.537 0 1
1 32 PRO QG 35 no 100.0 100.0 1.818 1.818 0.000 11 8 no 0.000 0 0
1 33 LEU QB 16 no 100.0 98.0 2.273 2.319 0.046 18 7 no 0.280 0 0
1 33 LEU QD 3 no 100.0 97.9 13.107 13.391 0.284 36 16 no 0.807 0 9
1 34 SER QB 41 no 100.0 92.3 0.557 0.603 0.046 9 0 no 0.329 0 0
1 35 LEU QB 27 no 100.0 100.0 1.511 1.511 0.000 14 4 no 0.067 0 0
1 35 LEU QD 23 no 100.0 99.6 17.223 17.297 0.074 15 6 no 0.331 0 0
1 37 CYS QB 22 no 100.0 99.6 1.081 1.086 0.004 16 3 no 0.251 0 0
1 38 GLY QA 72 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 39 HIS QB 13 no 100.0 99.1 2.353 2.374 0.021 21 9 no 0.362 0 0
1 40 SER QB 11 no 100.0 94.7 3.573 3.771 0.199 22 8 no 0.617 0 5
1 41 PHE QB 12 no 100.0 99.5 1.935 1.945 0.010 22 12 no 0.142 0 0
1 42 CYS QB 6 no 100.0 99.5 6.967 7.001 0.034 27 10 no 0.191 0 0
1 43 GLN QB 14 no 100.0 99.7 4.129 4.141 0.011 19 6 no 0.291 0 0
1 43 GLN QE 38 no 100.0 99.5 2.290 2.302 0.011 10 4 no 0.204 0 0
1 45 CYS QB 5 no 100.0 82.2 3.045 3.702 0.657 33 12 yes 0.763 0 20
1 46 LEU QB 18 no 100.0 96.8 2.152 2.223 0.071 18 8 no 0.706 0 1
1 46 LEU QD 2 no 100.0 99.6 34.968 35.106 0.139 41 22 no 0.425 0 0
1 49 ASN QB 33 no 100.0 0.0 0.000 0.062 0.062 12 2 no 0.409 0 0
1 50 HIS QB 71 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 51 LYS QG 57 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.023 0 0
1 52 LYS QB 70 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 52 LYS QG 48 no 100.0 0.0 0.000 0.077 0.077 6 0 no 0.398 0 0
1 54 MET QG 31 no 100.0 0.0 0.000 0.000 0.000 12 0 no 0.039 0 0
1 55 LEU QB 47 no 100.0 0.0 0.000 0.002 0.002 8 4 no 0.095 0 0
1 55 LEU QD 37 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.067 0 0
1 59 GLU QB 69 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.058 0 0
1 61 SER QB 68 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.055 0 0
1 63 PRO QB 61 no 100.0 88.2 0.588 0.666 0.079 4 1 no 0.297 0 0
1 63 PRO QD 20 no 100.0 100.0 1.241 1.242 0.000 17 6 no 0.060 0 0
1 63 PRO QG 36 no 100.0 0.0 0.000 0.014 0.014 10 2 no 0.262 0 0
1 64 VAL QG 4 no 100.0 99.9 27.912 27.945 0.033 35 17 no 0.351 0 0
1 66 ARG QD 45 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.014 0 0
1 66 ARG QG 56 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.113 0 0
1 67 ILE QG 46 no 100.0 0.0 0.000 0.000 0.000 8 2 no 0.036 0 0
1 69 TYR QB 67 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 70 GLN QB 64 no 100.0 0.0 0.000 0.002 0.002 4 4 no 0.096 0 0
1 71 PRO QD 63 no 100.0 0.0 0.000 0.002 0.002 4 4 no 0.096 0 0
1 72 GLU QB 66 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 74 ILE QG 26 no 100.0 0.0 0.000 0.000 0.000 14 0 no 0.023 0 0
1 75 ARG QB 42 no 100.0 100.0 0.318 0.318 0.000 9 4 no 0.002 0 0
1 76 PRO QB 62 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
1 76 PRO QD 34 no 100.0 100.0 2.153 2.153 0.000 11 6 no 0.026 0 0
1 78 ARG QB 55 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 80 VAL QG 44 no 100.0 0.0 0.000 0.007 0.007 8 0 no 0.257 0 0
1 83 ILE QG 54 no 100.0 0.0 0.000 0.003 0.003 4 0 no 0.257 0 0
1 84 VAL QG 53 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
stop_
save_
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