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 |
|
|
384020 |
1k91   |
5205 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_1k91
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 58
_Stereo_assign_list.Swap_count 17
_Stereo_assign_list.Swap_percentage 29.3
_Stereo_assign_list.Deassign_count 12
_Stereo_assign_list.Deassign_percentage 20.7
_Stereo_assign_list.Model_count 20
_Stereo_assign_list.Total_e_low_states 23.526
_Stereo_assign_list.Total_e_high_states 67.949
_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 LYS QB 5 no 60.0 25.6 0.787 3.070 2.283 14 11 yes 1.692 14 32
1 2 LYS QD 33 no 70.0 50.1 0.160 0.319 0.159 5 5 no 0.382 0 0
1 2 LYS QG 32 no 90.0 36.6 0.002 0.006 0.004 5 4 no 0.007 0 0
1 3 PRO QB 52 yes 100.0 99.9 2.929 2.932 0.003 3 0 no 0.079 0 0
1 3 PRO QD 21 yes 100.0 73.5 0.656 0.893 0.237 7 4 no 0.000 0 0
1 3 PRO QG 58 no 10.0 100.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 4 GLU QB 28 no 95.0 99.3 0.121 0.122 0.001 5 0 no 0.129 0 0
1 4 GLU QG 51 no 50.0 15.2 0.099 0.651 0.552 3 0 yes 1.305 6 8
1 5 HIS QB 20 no 90.0 78.1 0.041 0.053 0.012 7 3 no 0.335 0 0
1 6 ILE QG 19 no 100.0 95.4 0.628 0.658 0.030 7 2 no 0.580 0 1
1 7 PRO QB 54 no 100.0 99.9 1.115 1.116 0.002 2 0 no 0.055 0 0
1 7 PRO QD 41 yes 100.0 99.7 0.214 0.214 0.001 4 0 no 0.035 0 0
1 7 PRO QG 57 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 8 ASP QB 6 yes 100.0 82.0 3.385 4.127 0.742 13 4 no 0.031 0 0
1 9 PRO QB 56 no 100.0 100.0 0.002 0.002 0.000 1 0 no 0.125 0 0
1 9 PRO QD 27 no 50.0 81.0 0.077 0.096 0.018 5 0 no 0.490 0 0
1 9 PRO QG 50 no 95.0 98.6 0.077 0.078 0.001 3 0 no 0.486 0 0
1 10 ASP QB 40 no 100.0 100.0 0.011 0.011 0.000 4 0 no 0.417 0 0
1 12 LYS QB 17 no 60.0 35.2 0.097 0.277 0.180 7 0 no 0.618 0 9
1 13 LYS QB 1 no 65.0 36.3 1.540 4.241 2.701 18 13 yes 2.311 26 34
1 13 LYS QD 31 no 30.0 47.3 0.180 0.381 0.200 5 4 yes 1.190 1 3
1 13 LYS QE 25 no 50.0 84.5 0.101 0.120 0.019 6 4 no 0.139 0 0
1 13 LYS QG 9 no 65.0 39.4 1.260 3.198 1.938 12 7 yes 1.145 9 36
1 14 PRO QB 18 yes 100.0 100.0 3.329 3.329 0.000 7 2 no 0.028 0 0
1 14 PRO QD 10 yes 100.0 58.1 0.913 1.573 0.660 10 4 no 0.013 0 0
1 14 PRO QG 13 no 100.0 99.9 0.943 0.943 0.001 8 2 no 0.076 0 0
1 15 GLU QB 39 yes 85.0 79.4 0.905 1.139 0.234 4 0 yes 1.382 2 3
1 16 ASP QB 49 no 20.0 98.3 0.000 0.001 0.000 3 0 no 0.010 0 0
1 17 TRP QB 7 no 100.0 48.3 7.628 15.780 8.152 13 8 yes 1.466 15 25
1 18 ASP QB 16 no 65.0 29.4 0.211 0.718 0.507 8 4 yes 1.352 3 13
1 19 GLU QB 23 no 70.0 36.4 0.036 0.098 0.062 6 0 no 0.619 0 2
1 20 GLU QB 38 no 100.0 99.8 0.096 0.096 0.000 4 0 no 0.368 0 0
1 20 GLU QG 53 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 21 MET QB 15 yes 100.0 90.0 1.195 1.328 0.133 8 3 no 0.876 0 5
1 21 MET QG 24 no 70.0 40.7 0.161 0.395 0.234 6 1 no 0.454 0 0
1 22 ASP QB 12 no 100.0 100.0 0.553 0.553 0.000 8 0 no 0.009 0 0
1 23 GLY QA 37 no 100.0 99.4 0.010 0.010 0.000 4 0 no 0.130 0 0
1 24 GLU QB 48 yes 90.0 89.6 0.810 0.904 0.094 3 0 no 0.838 0 3
1 24 GLU QG 36 no 85.0 89.6 0.429 0.479 0.050 4 0 no 0.780 0 2
1 25 TRP QB 22 yes 100.0 75.0 1.098 1.464 0.366 6 0 yes 0.908 0 11
1 26 GLU QB 30 no 45.0 30.4 0.138 0.454 0.316 5 3 no 0.889 0 17
1 27 PRO QB 8 yes 100.0 100.0 1.140 1.140 0.000 12 5 no 0.008 0 0
1 27 PRO QD 14 no 100.0 77.4 1.489 1.925 0.436 8 3 no 0.889 0 17
1 27 PRO QG 35 yes 100.0 100.0 1.433 1.433 0.000 4 0 no 0.000 0 0
1 28 PRO QB 44 yes 100.0 100.0 0.712 0.713 0.000 4 2 no 0.026 0 0
1 28 PRO QD 4 yes 100.0 99.3 1.848 1.861 0.013 14 6 no 0.008 0 0
1 29 VAL QG 2 no 100.0 56.8 1.336 2.352 1.016 15 4 yes 1.415 9 19
1 30 ILE QG 26 no 95.0 99.9 1.186 1.187 0.001 5 0 no 0.080 0 0
1 31 GLN QE 55 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 32 ASN QB 3 yes 95.0 96.3 1.628 1.690 0.063 15 5 no 0.921 0 2
1 32 ASN QD 11 no 35.0 42.3 0.216 0.511 0.295 10 6 no 0.000 0 0
1 33 PRO QB 47 yes 100.0 100.0 0.529 0.529 0.000 3 0 no 0.000 0 0
1 33 PRO QD 29 no 95.0 100.0 0.444 0.444 0.000 5 1 no 0.017 0 0
1 34 GLU QB 46 yes 90.0 72.8 0.102 0.140 0.038 3 0 no 0.625 0 2
1 34 GLU QG 34 no 90.0 88.2 0.026 0.030 0.004 4 0 no 0.554 0 1
1 36 LYS QB 43 no 60.0 31.3 0.324 1.035 0.711 4 2 yes 1.270 11 23
1 36 LYS QD 45 no 60.0 5.8 0.065 1.125 1.060 4 3 yes 1.000 1 5
1 36 LYS QG 42 no 100.0 100.0 0.008 0.008 0.000 4 1 no 0.000 0 0
stop_
save_
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