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 |
|
|
485645 |
2k60   |
15851 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2k60
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 42
_Stereo_assign_list.Swap_count 11
_Stereo_assign_list.Swap_percentage 26.2
_Stereo_assign_list.Deassign_count 23
_Stereo_assign_list.Deassign_percentage 54.8
_Stereo_assign_list.Model_count 20
_Stereo_assign_list.Total_e_low_states 5376.704
_Stereo_assign_list.Total_e_high_states 5569.808
_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 67 GLU QB 16 yes 90.0 37.6 2.450 6.521 4.071 5 0 yes 3.461 16 20
1 67 GLU QG 22 no 100.0 0.0 0.000 0.435 0.435 4 0 yes 1.302 2 12
1 68 ASP QB 42 no 100.0 0.0 0.000 5.783 5.783 2 0 yes 3.026 25 33
1 69 LEU QB 3 no 70.0 1.3 1.054 81.179 80.125 12 4 yes 8.219 62 76
1 69 LEU QD 2 no 100.0 0.0 0.000 748.254 748.254 12 4 yes 20.283 79 79
1 73 TRP QB 41 no 100.0 0.0 0.000 0.061 0.061 2 0 no 0.332 0 0
1 75 SER QB 11 yes 95.0 15.5 0.227 1.461 1.234 6 0 yes 1.035 2 33
1 76 SER QB 21 no 0.0 0.0 0.000 3.330 3.330 4 0 yes 1.709 21 40
1 79 TYR QB 40 no 100.0 0.0 0.000 0.070 0.070 2 0 no 0.338 0 0
1 80 ASN QB 20 no 100.0 0.0 0.000 0.104 0.104 4 0 no 0.478 0 0
1 81 TRP QB 1 yes 100.0 3.3 7.276 217.990 210.714 16 4 yes 6.974 221 239
1 84 ASP QB 39 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 85 GLU QB 5 no 20.0 0.0 0.000 131.301 131.301 8 4 yes 6.136 120 145
1 88 GLN QB 28 no 100.0 51.1 16.392 32.052 15.660 3 0 yes 4.328 20 32
1 90 LEU QB 4 yes 100.0 25.6 33.148 129.332 96.184 8 0 yes 8.007 60 60
1 91 ILE QG 10 no 35.0 0.7 0.436 63.339 62.903 6 0 yes 8.881 53 60
1 93 TYR QB 38 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 95 GLU QB 19 no 100.0 0.0 0.000 0.042 0.042 4 0 no 0.279 0 0
1 96 LEU QB 14 yes 100.0 34.1 6.033 17.704 11.671 6 1 yes 3.794 34 49
1 97 PRO QB 37 yes 100.0 48.1 17.610 36.630 19.020 2 0 yes 4.778 20 20
1 98 GLN QB 36 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 99 TYR QB 35 no 100.0 0.0 0.000 0.008 0.008 2 0 no 0.374 0 0
1 100 GLU QB 34 no 100.0 0.0 0.000 0.201 0.201 2 0 no 0.528 0 3
1 100 GLU QG 33 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.061 0 0
1 101 GLU QB 27 no 100.0 93.9 1.419 1.511 0.092 3 0 no 0.464 0 0
1 103 PHE QB 32 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 104 ARG QB 26 no 100.0 0.0 0.000 0.015 0.015 4 2 no 0.221 0 0
1 105 LYS QB 18 no 35.0 8.9 3.474 39.099 35.625 5 1 yes 7.346 20 23
1 106 LEU QB 23 no 65.0 81.4 0.427 0.524 0.097 4 1 no 0.482 0 0
1 107 GLN QB 17 yes 100.0 75.0 2.197 2.930 0.733 5 1 yes 0.776 0 28
1 107 GLN QG 13 no 80.0 0.9 0.177 19.017 18.840 6 1 yes 3.672 47 60
1 115 ARG QB 25 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
1 120 ASN QB 31 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 128 LEU QB 30 no 0.0 0.0 0.000 1.307 1.307 2 0 yes 1.184 20 20
1 132 ASP QB 29 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 136 ARG QB 8 yes 100.0 3.2 23.850 750.257 726.407 7 0 yes 19.037 60 60
1 137 GLN QB 7 no 35.0 66.5 0.902 1.355 0.454 7 0 no 0.850 0 16
1 138 LYS QB 24 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
1 141 LEU QB 9 no 50.0 10.6 3.053 28.709 25.656 7 1 yes 5.620 25 30
1 142 LYS QB 6 yes 95.0 2.3 24.349 1052.824 1028.475 7 0 yes 23.672 40 40
1 142 LYS QG 15 yes 100.0 2.1 46.503 2192.264 2145.761 5 0 yes 30.537 60 60
1 145 ASP QB 12 yes 100.0 50.7 2.130 4.198 2.068 6 1 yes 1.335 20 22
stop_
save_
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