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 |
|
|
478992 |
2kna   |
16478 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2kna
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 74
_Stereo_assign_list.Swap_count 7
_Stereo_assign_list.Swap_percentage 9.5
_Stereo_assign_list.Deassign_count 12
_Stereo_assign_list.Deassign_percentage 16.2
_Stereo_assign_list.Model_count 15
_Stereo_assign_list.Total_e_low_states 46.037
_Stereo_assign_list.Total_e_high_states 644.291
_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 6 ASP QB 73 no 0.0 0.0 0.000 0.011 0.011 2 0 no 0.214 0 0
1 10 GLU QG 72 no 100.0 0.0 0.000 0.020 0.020 2 0 no 0.431 0 0
1 11 PHE QB 71 no 100.0 0.0 0.000 0.019 0.019 2 0 no 0.364 0 0
1 11 PHE QD 70 no 6.7 100.0 0.001 0.001 0.000 2 0 no 0.000 0 0
1 13 LYS QB 69 no 100.0 0.0 0.000 0.005 0.005 2 0 no 0.195 0 0
1 15 PRO QD 49 no 100.0 0.0 0.000 0.013 0.013 4 0 no 0.307 0 0
1 17 LEU QD 68 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 25 ILE QG 30 no 100.0 90.0 4.773 5.302 0.529 9 3 yes 0.945 0 12
1 26 PHE QD 37 yes 100.0 98.4 7.354 7.471 0.117 6 0 no 0.607 0 2
1 27 GLN QB 48 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 28 ASN QB 33 no 100.0 78.8 6.207 7.873 1.667 8 2 yes 1.584 7 27
1 28 ASN QD 17 no 100.0 94.9 3.067 3.234 0.167 15 4 no 0.878 0 4
1 29 PRO QD 34 no 100.0 99.4 4.735 4.762 0.027 8 3 no 0.335 0 0
1 29 PRO QG 47 no 100.0 99.7 4.305 4.318 0.014 4 0 no 0.172 0 0
1 30 MET QB 40 no 100.0 100.0 1.937 1.937 0.000 5 0 no 0.004 0 0
1 30 MET QG 12 no 100.0 97.9 10.720 10.949 0.229 16 4 no 0.528 0 5
1 31 VAL QG 32 no 100.0 0.0 0.000 0.003 0.003 8 2 no 0.192 0 0
1 32 GLN QG 46 no 100.0 0.0 0.000 0.002 0.002 4 0 no 0.140 0 0
1 37 MET QG 38 no 100.0 0.0 0.000 0.005 0.005 6 2 no 0.150 0 0
1 39 PHE QB 8 no 100.0 90.3 2.276 2.521 0.245 21 5 no 0.511 0 2
1 39 PHE QD 20 yes 100.0 100.0 51.190 51.195 0.005 14 9 no 0.150 0 0
1 39 PHE QE 11 yes 100.0 99.0 45.331 45.768 0.437 17 7 no 0.750 0 7
1 40 SER QB 16 no 100.0 97.8 2.797 2.860 0.063 15 4 no 0.471 0 0
1 41 PHE QB 15 no 100.0 87.5 5.590 6.388 0.798 15 4 yes 0.818 0 15
1 41 PHE QD 23 yes 100.0 99.1 56.561 57.093 0.533 12 1 yes 0.667 0 17
1 41 PHE QE 26 yes 100.0 98.5 58.545 59.463 0.918 10 1 yes 1.398 5 14
1 42 LYS QB 45 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 42 LYS QG 44 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.025 0 0
1 43 ASP QB 9 no 100.0 94.5 6.240 6.600 0.360 19 5 no 0.695 0 4
1 44 ILE QG 14 no 100.0 95.3 4.207 4.415 0.208 16 7 no 0.686 0 6
1 45 LYS QB 25 no 100.0 90.5 2.106 2.328 0.222 11 4 no 0.685 0 4
1 45 LYS QE 67 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 45 LYS QG 43 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 46 LYS QG 66 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 48 MET QB 27 no 100.0 97.1 4.302 4.429 0.127 10 2 no 0.493 0 0
1 48 MET QG 5 no 100.0 17.9 4.557 25.456 20.899 24 7 yes 1.533 8 21
1 49 GLU QG 22 no 100.0 94.6 4.770 5.040 0.270 12 1 yes 0.615 0 10
1 50 GLU QG 65 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 51 LYS QB 28 no 100.0 99.9 1.419 1.420 0.001 10 3 no 0.063 0 0
1 51 LYS QD 74 no 100.0 0.0 0.000 0.021 0.021 2 2 no 0.427 0 0
1 51 LYS QE 39 no 0.0 0.0 0.000 0.013 0.013 6 6 no 0.245 0 0
1 51 LYS QG 3 no 100.0 79.8 4.059 5.089 1.030 27 7 yes 0.746 0 18
1 52 ILE QG 36 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 54 ILE QG 29 no 100.0 99.3 1.142 1.151 0.009 9 0 no 0.200 0 0
1 55 SER QB 24 no 100.0 100.0 0.698 0.698 0.000 12 4 no 0.014 0 0
1 56 GLY QA 42 no 100.0 85.5 4.222 4.935 0.713 4 0 yes 0.862 0 23
1 58 ASN QB 64 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 59 TYR QB 18 no 100.0 98.4 1.060 1.077 0.017 15 6 no 0.255 0 0
1 59 TYR QD 4 yes 100.0 99.8 67.946 68.105 0.158 26 11 no 0.724 0 5
1 59 TYR QE 6 yes 100.0 99.7 65.598 65.785 0.187 24 11 no 0.593 0 1
1 60 LYS QB 63 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 61 SER QB 31 no 100.0 0.0 0.000 0.034 0.034 8 0 no 0.629 0 1
1 62 LEU QB 62 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.007 0 0
1 62 LEU QD 61 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.138 0 0
1 64 VAL QG 50 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.082 0 0
1 65 LEU QB 19 no 100.0 99.3 2.118 2.132 0.014 15 8 no 0.102 0 0
1 65 LEU QD 2 no 100.0 93.6 56.475 60.309 3.834 48 17 no 0.528 0 5
1 66 VAL QG 7 no 100.0 81.3 27.487 33.802 6.315 22 5 no 0.274 0 0
1 68 ASP QB 21 no 100.0 100.0 5.178 5.178 0.000 13 1 no 0.000 0 0
1 69 LEU QB 13 no 100.0 83.4 5.432 6.512 1.080 16 7 yes 1.440 10 15
1 69 LEU QD 1 no 100.0 94.6 46.572 49.225 2.653 56 21 yes 0.766 0 15
1 70 VAL QG 10 no 100.0 89.9 17.280 19.215 1.935 18 2 yes 0.585 0 15
1 71 ASN QD 60 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 73 GLN QG 41 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.046 0 0
1 74 LYS QG 59 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 77 MET QG 58 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 86 LEU QD 57 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 90 ILE QG 56 no 100.0 0.0 0.000 0.015 0.015 2 0 no 0.479 0 0
1 91 SER QB 55 no 100.0 0.0 0.000 0.076 0.076 2 0 no 0.488 0 0
1 95 GLN QG 54 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 96 LEU QD 35 no 0.0 0.0 0.000 0.009 0.009 6 0 no 0.245 0 0
1 99 LEU QB 53 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 99 LEU QD 52 no 100.0 0.0 0.000 0.008 0.008 2 0 no 0.206 0 0
1 104 LEU QD 51 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
stop_
save_
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