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 |
|
|
607069 |
5jtp   |
30084 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_5jtp
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 83
_Stereo_assign_list.Swap_count 5
_Stereo_assign_list.Swap_percentage 6.0
_Stereo_assign_list.Deassign_count 38
_Stereo_assign_list.Deassign_percentage 45.8
_Stereo_assign_list.Model_count 20
_Stereo_assign_list.Total_e_low_states 135.126
_Stereo_assign_list.Total_e_high_states 363.480
_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 31 VAL QG 57 no 65.0 71.5 2.023 2.829 0.806 4 0 yes 1.692 7 15
1 40 VAL QG 82 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 42 LEU QD 23 no 100.0 96.4 6.952 7.209 0.256 8 5 yes 1.168 1 6
1 44 LEU QD 31 yes 90.0 44.3 3.964 8.949 4.985 7 2 yes 2.538 27 41
1 51 LEU QD 79 no 25.0 100.0 0.006 0.006 0.000 2 1 no 0.000 0 0
1 55 VAL QG 15 no 100.0 100.0 0.629 0.629 0.000 8 1 no 0.000 0 0
1 58 VAL QG 67 no 75.0 74.9 1.102 1.472 0.370 3 0 yes 1.350 2 9
1 59 VAL QG 28 no 100.0 98.5 6.968 7.073 0.104 7 0 no 0.687 0 1
1 60 LEU QD 48 no 85.0 59.1 0.975 1.649 0.674 6 3 yes 1.648 4 6
1 62 VAL QG 22 no 80.0 78.2 3.691 4.720 1.029 8 5 yes 1.328 9 19
1 64 VAL QG 7 no 100.0 96.7 10.318 10.670 0.353 10 5 yes 1.390 2 7
1 68 LEU QD 12 no 70.0 23.7 2.177 9.196 7.019 8 0 yes 3.209 30 47
1 75 LEU QD 76 no 100.0 100.0 2.545 2.545 0.000 2 0 no 0.000 0 0
1 78 VAL QG 40 no 100.0 100.0 4.498 4.498 0.000 6 0 no 0.000 0 0
1 98 LEU QD 66 no 45.0 40.2 0.598 1.487 0.889 3 0 yes 2.817 8 12
1 118 VAL QG 30 no 75.0 82.6 0.736 0.892 0.155 7 2 no 0.880 0 4
1 126 LEU QD 21 no 100.0 99.1 2.860 2.886 0.026 8 5 no 0.453 0 0
1 128 LEU QD 63 no 35.0 29.5 0.065 0.221 0.156 4 4 no 0.723 0 1
1 131 VAL QG 61 no 75.0 85.5 1.578 1.845 0.267 4 3 yes 1.157 2 6
1 136 LEU QD 80 no 95.0 92.6 1.904 2.056 0.151 2 2 no 0.000 0 0
1 141 LEU QD 75 no 20.0 98.7 0.004 0.004 0.000 2 0 no 0.021 0 0
2 31 VAL QG 6 no 100.0 98.9 1.491 1.507 0.017 10 3 no 0.249 0 0
2 40 VAL QG 4 no 65.0 3.4 0.307 8.966 8.660 11 6 yes 1.977 30 67
2 42 LEU QD 10 no 70.0 25.8 2.457 9.531 7.074 9 7 yes 2.478 36 47
2 44 LEU QD 47 no 55.0 6.7 0.395 5.929 5.534 6 3 yes 6.735 9 17
2 51 LEU QD 83 no 25.0 100.0 0.000 0.000 0.000 1 1 no 0.000 0 0
2 55 VAL QG 44 no 100.0 100.0 1.418 1.418 0.000 6 1 no 0.000 0 0
2 58 VAL QG 52 no 100.0 95.7 1.431 1.495 0.064 5 2 no 0.114 0 0
2 59 VAL QG 74 no 100.0 100.0 0.249 0.249 0.000 2 0 no 0.000 0 0
2 60 LEU QD 17 no 100.0 100.0 8.581 8.581 0.000 8 2 no 0.074 0 0
2 62 VAL QG 19 no 100.0 85.8 14.247 16.596 2.349 8 4 yes 1.233 4 7
2 64 VAL QG 1 no 100.0 73.0 6.358 8.704 2.346 13 8 yes 1.924 14 27
2 68 LEU QD 9 no 100.0 99.4 2.750 2.767 0.017 9 3 no 0.249 0 0
2 75 LEU QD 65 no 100.0 98.5 10.448 10.607 0.159 3 0 no 0.625 0 4
2 78 VAL QG 27 no 100.0 100.0 3.983 3.983 0.000 7 0 no 0.000 0 0
2 98 LEU QD 51 yes 85.0 49.7 3.557 7.151 3.594 5 2 yes 2.972 15 19
2 118 VAL QG 43 no 95.0 74.4 1.340 1.802 0.462 6 1 no 0.114 0 0
2 126 LEU QD 5 no 50.0 3.7 0.177 4.779 4.601 11 9 yes 2.257 12 23
2 128 LEU QD 2 no 75.0 31.6 6.468 20.439 13.971 12 9 yes 4.016 60 78
2 131 VAL QG 62 no 100.0 76.1 4.372 5.742 1.370 4 4 yes 1.482 2 8
2 136 LEU QD 78 no 85.0 41.2 0.030 0.072 0.043 2 1 no 0.683 0 2
2 141 LEU QD 50 no 15.0 95.8 0.001 0.001 0.000 5 0 no 0.035 0 0
3 31 VAL QG 14 no 100.0 100.0 2.324 2.324 0.000 8 1 no 0.043 0 0
3 40 VAL QG 71 no 65.0 4.7 0.363 7.645 7.282 3 1 yes 3.718 21 24
3 42 LEU QD 38 no 50.0 5.9 0.736 12.414 11.678 7 5 yes 4.577 34 41
3 44 LEU QD 37 no 35.0 20.7 0.879 4.254 3.375 7 5 yes 4.008 18 25
3 51 LEU QD 70 no 100.0 99.3 0.379 0.382 0.002 3 1 no 0.223 0 0
3 55 VAL QG 13 no 100.0 100.0 2.672 2.672 0.000 8 1 no 0.000 0 0
3 58 VAL QG 60 no 100.0 97.9 1.492 1.523 0.032 4 1 no 0.000 0 0
3 59 VAL QG 56 no 100.0 100.0 1.320 1.320 0.000 4 0 no 0.000 0 0
3 60 LEU QD 16 no 100.0 100.0 8.162 8.162 0.000 8 2 no 0.000 0 0
3 62 VAL QG 35 no 100.0 99.9 4.765 4.768 0.004 7 4 no 0.238 0 0
3 64 VAL QG 36 no 100.0 88.8 2.718 3.059 0.342 7 5 yes 1.737 2 4
3 68 LEU QD 59 no 100.0 99.9 1.721 1.722 0.001 4 1 no 0.098 0 0
3 75 LEU QD 49 no 100.0 100.0 1.591 1.591 0.000 5 0 no 0.000 0 0
3 78 VAL QG 26 no 100.0 100.0 5.372 5.372 0.000 7 0 no 0.000 0 0
3 98 LEU QD 58 yes 75.0 43.0 0.252 0.585 0.333 4 1 yes 1.777 2 5
3 118 VAL QG 25 no 100.0 100.0 0.743 0.743 0.000 7 0 no 0.000 0 0
3 126 LEU QD 34 no 75.0 40.4 0.978 2.423 1.445 7 3 yes 2.256 10 17
3 128 LEU QD 39 no 65.0 14.4 0.727 5.065 4.338 7 6 yes 2.447 12 19
3 131 VAL QG 33 no 90.0 67.3 4.905 7.286 2.381 7 3 yes 2.687 10 19
3 136 LEU QD 81 no 100.0 100.0 0.000 0.000 0.000 1 0 no 0.008 0 0
4 31 VAL QG 3 no 100.0 99.8 1.900 1.904 0.004 11 2 no 0.228 0 0
4 40 VAL QG 53 no 50.0 33.4 0.423 1.269 0.846 5 3 yes 2.310 7 9
4 42 LEU QD 73 no 55.0 27.8 1.609 5.779 4.171 3 2 yes 3.691 13 20
4 44 LEU QD 42 yes 85.0 52.9 2.007 3.793 1.786 6 1 yes 1.867 11 31
4 51 LEU QD 77 no 100.0 100.0 0.218 0.218 0.000 2 1 no 0.000 0 0
4 55 VAL QG 41 no 100.0 100.0 1.632 1.632 0.000 6 1 no 0.000 0 0
4 58 VAL QG 69 no 100.0 98.4 1.597 1.623 0.026 3 1 no 0.000 0 0
4 59 VAL QG 55 no 100.0 100.0 1.577 1.577 0.000 4 0 no 0.004 0 0
4 60 LEU QD 32 no 100.0 99.6 7.676 7.708 0.032 7 3 yes 1.263 1 2
4 62 VAL QG 8 no 100.0 100.0 3.019 3.020 0.001 9 3 no 0.131 0 0
4 64 VAL QG 18 no 100.0 62.7 3.039 4.850 1.811 8 3 yes 3.282 6 9
4 68 LEU QD 45 no 100.0 99.9 3.003 3.007 0.004 6 2 no 0.228 0 0
4 75 LEU QD 64 no 100.0 97.7 14.766 15.121 0.354 3 0 yes 0.738 0 13
4 78 VAL QG 11 no 100.0 100.0 7.262 7.263 0.001 8 0 no 0.079 0 0
4 98 LEU QD 29 no 50.0 26.5 2.274 8.577 6.303 7 1 yes 4.127 31 39
4 118 VAL QG 24 no 100.0 100.0 1.973 1.973 0.000 7 0 no 0.000 0 0
4 126 LEU QD 20 no 40.0 19.0 0.757 3.984 3.227 8 5 yes 3.007 18 30
4 128 LEU QD 46 yes 75.0 12.4 1.381 11.159 9.778 6 3 yes 3.932 37 47
4 131 VAL QG 72 no 55.0 45.7 4.228 9.251 5.023 3 2 yes 2.784 10 17
4 136 LEU QD 68 no 65.0 42.4 2.243 5.289 3.046 3 1 yes 4.113 24 30
4 141 LEU QD 54 no 75.0 100.0 0.021 0.021 0.000 4 0 no 0.000 0 0
stop_
save_
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