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 |
|
|
521894 |
2le0   |
17687 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2le0
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 113
_Stereo_assign_list.Swap_count 3
_Stereo_assign_list.Swap_percentage 2.7
_Stereo_assign_list.Deassign_count 22
_Stereo_assign_list.Deassign_percentage 19.5
_Stereo_assign_list.Model_count 10
_Stereo_assign_list.Total_e_low_states 503.789
_Stereo_assign_list.Total_e_high_states 590.896
_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 3 PRO QB 74 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 3 PRO QG 52 no 100.0 0.0 0.000 0.001 0.001 6 4 no 0.088 0 0
1 4 LEU QB 12 no 100.0 32.3 0.936 2.895 1.959 18 7 yes 1.643 6 20
1 4 LEU QD 16 no 50.0 2.5 3.473 137.951 134.479 17 8 yes 7.521 65 69
1 5 SER QB 70 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 6 ASN QB 110 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 6 ASN QD 109 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.024 0 0
1 7 MET QB 42 no 90.0 14.9 0.894 6.010 5.116 7 1 yes 1.927 20 20
1 7 MET QG 26 no 70.0 16.1 0.267 1.661 1.394 13 1 yes 1.709 7 10
1 8 LYS QB 69 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 8 LYS QD 68 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 8 LYS QE 67 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 8 LYS QG 113 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 10 LEU QB 33 no 100.0 100.0 0.689 0.689 0.000 9 3 no 0.000 0 0
1 10 LEU QD 6 no 100.0 88.8 4.786 5.390 0.603 23 3 yes 0.847 0 10
1 12 LEU QD 21 no 60.0 98.1 2.478 2.527 0.049 15 0 no 0.507 0 1
1 14 LYS QB 108 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 14 LYS QE 107 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 15 LEU QD 9 no 60.0 46.2 0.068 0.147 0.079 20 0 no 0.496 0 0
1 16 SER QB 106 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 17 GLN QE 18 no 100.0 0.0 0.000 0.000 0.000 16 6 no 0.054 0 0
1 18 ASN QD 39 no 100.0 0.0 0.000 0.685 0.685 8 4 yes 1.047 1 9
1 19 LYS QB 105 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 20 ASP QB 104 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 21 GLU QG 73 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 23 LYS QB 103 no 100.0 0.0 0.000 0.055 0.055 2 0 no 0.272 0 0
1 23 LYS QD 102 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 23 LYS QG 101 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 25 MET QG 11 no 100.0 98.6 0.661 0.671 0.009 18 7 no 0.289 0 0
1 27 GLU QG 30 no 100.0 61.3 5.384 8.777 3.393 10 0 yes 2.396 9 9
1 28 LYS QB 36 no 100.0 100.0 0.002 0.002 0.000 8 2 no 0.071 0 0
1 28 LYS QD 100 no 100.0 0.0 0.000 0.010 0.010 2 0 no 0.219 0 0
1 28 LYS QE 112 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 28 LYS QG 50 yes 100.0 85.0 2.361 2.778 0.417 6 0 yes 0.771 0 5
1 29 LEU QB 31 no 100.0 100.0 0.139 0.139 0.000 10 3 no 0.000 0 0
1 29 LEU QD 8 no 70.0 97.8 0.163 0.167 0.004 22 9 no 0.933 0 3
1 30 GLY QA 38 no 100.0 41.5 1.415 3.408 1.993 8 3 no 0.521 0 1
1 31 GLY QA 22 no 100.0 99.6 2.109 2.118 0.009 15 4 no 0.203 0 0
1 32 LYS QB 24 no 100.0 95.2 1.630 1.712 0.083 14 6 no 0.412 0 0
1 32 LYS QD 99 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 32 LYS QE 111 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 32 LYS QG 98 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 33 LEU QB 35 no 100.0 0.0 0.000 0.004 0.004 8 2 no 0.095 0 0
1 33 LEU QD 49 no 100.0 98.4 1.552 1.577 0.025 6 0 no 0.499 0 0
1 38 ASN QB 48 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 38 ASN QD 25 no 100.0 33.5 1.779 5.307 3.528 13 0 yes 1.984 15 22
1 39 LYS QD 97 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 42 LEU QD 13 no 30.0 30.5 0.418 1.371 0.954 17 0 yes 1.670 4 11
1 44 ILE QG 96 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 45 SER QB 47 no 100.0 0.0 0.000 0.026 0.026 6 0 no 0.355 0 0
1 47 LYS QB 43 no 100.0 100.0 0.200 0.200 0.000 7 2 no 0.000 0 0
1 47 LYS QD 95 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 47 LYS QE 51 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.000 0 0
1 47 LYS QG 94 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 48 LYS QG 66 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.001 0 0
1 49 GLU QB 72 no 100.0 73.2 5.135 7.012 1.878 4 3 yes 1.874 8 14
1 50 VAL QG 20 no 100.0 100.0 3.886 3.886 0.000 15 0 no 0.001 0 0
1 51 GLU QG 65 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 52 LYS QD 64 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 52 LYS QE 63 no 100.0 0.0 0.000 4.071 4.071 4 0 yes 2.118 19 20
1 52 LYS QG 93 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 53 MET QB 92 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 54 SER QB 91 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 55 LYS QG 90 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 56 LYS QB 89 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 56 LYS QG 88 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 57 MET QG 10 yes 100.0 68.4 0.801 1.172 0.370 19 3 no 0.663 0 4
1 58 GLU QB 62 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 58 GLU QG 61 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 59 GLU QB 54 no 100.0 100.0 0.082 0.082 0.000 5 0 no 0.000 0 0
1 59 GLU QG 60 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 61 LYS QB 59 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 61 LYS QE 87 no 0.0 0.0 0.000 0.274 0.274 2 0 yes 1.378 1 2
1 65 VAL QG 7 yes 100.0 82.9 1.514 1.827 0.313 22 0 no 0.933 0 4
1 66 ARG QD 46 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.007 0 0
1 67 VAL QG 3 no 100.0 100.0 1.320 1.320 0.000 27 0 no 0.000 0 0
1 69 CYS QB 14 no 50.0 9.3 0.103 1.111 1.008 17 6 yes 1.351 7 10
1 70 GLU QB 53 no 80.0 36.8 0.014 0.038 0.024 5 0 no 0.318 0 0
1 71 ASP QB 86 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 72 PHE QB 17 no 100.0 32.6 18.734 57.492 38.758 16 4 yes 4.526 70 75
1 73 LEU QB 15 no 100.0 99.5 0.685 0.688 0.003 17 8 no 0.185 0 0
1 73 LEU QD 4 no 100.0 100.0 3.087 3.087 0.000 27 13 no 0.000 0 0
1 74 GLN QB 41 no 100.0 100.0 1.242 1.243 0.000 7 1 no 0.060 0 0
1 74 GLN QG 32 no 30.0 17.0 0.091 0.539 0.447 9 0 yes 1.232 3 5
1 75 ASP QB 27 no 100.0 100.0 2.319 2.319 0.000 13 2 no 0.060 0 0
1 76 VAL QG 2 no 100.0 100.0 3.782 3.782 0.000 29 4 no 0.034 0 0
1 77 SER QB 85 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 79 SER QB 34 no 100.0 0.0 0.000 0.009 0.009 8 0 no 0.229 0 0
1 81 LYS QD 84 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 81 LYS QE 58 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 81 LYS QG 83 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 82 SER QB 82 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 83 LEU QB 81 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 83 LEU QD 29 no 50.0 100.0 0.050 0.050 0.000 12 4 no 0.000 0 0
1 84 GLN QE 19 no 0.0 0.0 0.000 258.200 258.200 16 8 yes 9.489 80 80
1 85 GLU QG 80 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 86 LEU QB 23 no 100.0 26.1 1.407 5.394 3.987 14 5 yes 1.740 10 10
1 86 LEU QD 1 no 100.0 100.0 0.580 0.580 0.000 33 4 no 0.000 0 0
1 87 LEU QB 71 no 0.0 0.0 0.000 14.304 14.304 4 2 yes 3.928 20 20
1 87 LEU QD 28 no 100.0 0.0 0.000 0.000 0.000 12 0 no 0.000 0 0
1 88 SER QB 79 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 90 HIS QB 57 no 40.0 3.2 0.015 0.485 0.470 4 0 yes 1.059 1 5
1 91 SER QB 56 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 92 LEU QB 37 no 100.0 29.2 6.784 23.247 16.463 8 3 yes 4.312 17 19
1 92 LEU QD 5 no 90.0 32.9 4.071 12.380 8.308 26 9 yes 2.080 32 52
1 95 TRP QB 78 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 96 GLY QA 45 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 98 GLU QG 44 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.042 0 0
1 99 VAL QG 40 no 100.0 0.0 0.000 0.000 0.000 7 0 no 0.000 0 0
1 100 LYS QD 77 no 100.0 0.0 0.000 0.025 0.025 2 0 no 0.492 0 0
1 100 LYS QE 55 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 100 LYS QG 76 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 101 HIS QB 75 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
stop_
save_
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