NMR Restraints Grid
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NMR Restraints Grid |
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Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | in_recoord | in_dress | stage | program | type | subtype | subsubtype |
|
|
371352 |
1ck2   |
4339 | cing | recoord | dress | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_1ck2
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 86
_Stereo_assign_list.Swap_count 5
_Stereo_assign_list.Swap_percentage 5.8
_Stereo_assign_list.Deassign_count 1
_Stereo_assign_list.Deassign_percentage 1.2
_Stereo_assign_list.Model_count 1
_Stereo_assign_list.Total_e_low_states 37.175
_Stereo_assign_list.Total_e_high_states 371.832
_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 PRO QD 78 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 3 VAL QG 61 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 6 GLN QB 60 no 100.0 100.0 0.039 0.039 0.000 6 0 no 0.000 0 0
1 7 GLU QB 83 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 9 ILE QG 82 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 11 GLN QB 46 no 100.0 100.0 0.003 0.003 0.000 7 0 no 0.000 0 0
1 13 LEU QB 26 no 100.0 100.0 0.132 0.132 0.000 12 4 no 0.000 0 0
1 13 LEU QD 1 no 100.0 100.0 0.839 0.839 0.000 27 9 no 0.000 0 0
1 15 LEU QB 59 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 15 LEU QD 18 no 100.0 100.0 5.252 5.252 0.000 15 6 no 0.000 0 0
1 16 VAL QG 16 no 100.0 100.0 0.519 0.519 0.000 15 1 no 0.000 0 0
1 18 LYS QB 86 no 100.0 100.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 19 SER QB 77 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 21 LYS QB 76 no 100.0 100.0 0.394 0.394 0.000 4 0 no 0.000 0 0
1 22 TYR QB 69 no 100.0 100.0 0.442 0.442 0.000 5 3 no 0.000 0 0
1 22 TYR QD 13 no 100.0 100.0 23.747 23.747 0.000 17 5 no 0.000 0 0
1 22 TYR QE 20 no 100.0 100.0 26.135 26.135 0.000 14 5 no 0.012 0 0
1 24 LEU QB 48 no 100.0 100.0 0.719 0.719 0.000 7 1 no 0.000 0 0
1 24 LEU QD 8 no 100.0 0.0 0.000 0.000 0.000 21 9 no 0.000 0 0
1 26 TYR QB 36 no 100.0 100.0 1.532 1.532 0.000 10 4 no 0.000 0 0
1 26 TYR QD 25 no 100.0 100.0 25.223 25.226 0.003 12 4 no 0.059 0 0
1 26 TYR QE 21 no 100.0 100.0 12.428 12.428 0.000 13 5 no 0.000 0 0
1 27 LYS QB 45 no 100.0 100.0 0.003 0.003 0.000 7 0 no 0.000 0 0
1 30 VAL QG 9 yes 100.0 69.6 3.676 5.286 1.609 20 10 yes 0.910 0 1
1 31 LYS QB 58 no 100.0 86.2 0.001 0.001 0.000 6 0 no 0.014 0 0
1 32 SER QB 75 no 100.0 100.0 0.365 0.365 0.000 4 0 no 0.000 0 0
1 33 LEU QB 44 no 100.0 100.0 0.457 0.457 0.000 7 0 no 0.000 0 0
1 33 LEU QD 15 no 100.0 100.0 0.197 0.197 0.000 16 4 no 0.000 0 0
1 34 ARG QB 57 no 100.0 100.0 0.377 0.377 0.000 6 0 no 0.000 0 0
1 34 ARG QD 85 no 100.0 0.0 0.000 0.999 0.999 2 2 no 0.000 0 0
1 35 GLN QB 67 no 100.0 100.0 0.378 0.378 0.000 5 0 no 0.000 0 0
1 37 LYS QB 47 no 100.0 100.0 0.000 0.000 0.000 7 1 no 0.017 0 0
1 39 LYS QB 35 no 100.0 64.8 0.005 0.008 0.003 10 4 no 0.052 0 0
1 40 LEU QB 81 no 100.0 100.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 40 LEU QD 10 no 100.0 100.0 2.753 2.753 0.000 19 1 no 0.000 0 0
1 46 ASN QB 80 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 48 PRO QB 56 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 48 PRO QD 74 no 100.0 100.0 0.027 0.027 0.000 4 0 no 0.000 0 0
1 49 VAL QG 41 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 50 LEU QB 34 no 100.0 100.0 0.391 0.391 0.000 10 4 no 0.000 0 0
1 50 LEU QD 30 no 100.0 0.0 0.000 0.000 0.000 11 4 no 0.000 0 0
1 51 ARG QB 55 no 100.0 100.0 0.001 0.001 0.000 6 0 no 0.000 0 0
1 52 LYS QB 40 no 100.0 100.0 1.514 1.515 0.001 8 0 no 0.026 0 0
1 55 LEU QB 37 no 100.0 100.0 0.758 0.758 0.000 9 2 no 0.000 0 0
1 55 LEU QD 4 no 100.0 100.0 0.494 0.494 0.000 22 7 no 0.000 0 0
1 56 GLU QB 73 no 100.0 100.0 0.001 0.001 0.000 4 0 no 0.000 0 0
1 57 TYR QB 42 no 100.0 100.0 0.858 0.858 0.000 8 2 no 0.000 0 0
1 57 TYR QD 28 yes 100.0 100.0 14.262 14.264 0.002 12 6 no 0.047 0 0
1 57 TYR QE 66 yes 100.0 100.0 20.636 20.636 0.000 6 4 no 0.015 0 0
1 58 TYR QB 31 no 100.0 100.0 1.248 1.248 0.000 11 5 no 0.000 0 0
1 58 TYR QD 11 yes 100.0 77.7 31.431 40.472 9.041 18 9 no 0.000 0 0
1 58 TYR QE 27 yes 100.0 56.1 29.198 52.049 22.850 12 5 no 0.015 0 0
1 60 MET QB 54 no 100.0 100.0 0.002 0.002 0.000 6 0 no 0.000 0 0
1 61 LEU QB 39 no 100.0 100.0 0.359 0.359 0.000 8 0 no 0.000 0 0
1 61 LEU QD 14 no 100.0 84.9 14.949 17.608 2.659 17 7 no 0.000 0 0
1 62 SER QB 72 no 100.0 100.0 0.426 0.426 0.000 4 0 no 0.000 0 0
1 63 LYS QB 53 no 100.0 100.0 0.001 0.001 0.000 6 0 no 0.000 0 0
1 65 LYS QB 71 no 100.0 88.2 0.001 0.002 0.000 4 0 no 0.013 0 0
1 66 VAL QG 3 no 100.0 100.0 1.375 1.375 0.000 22 3 no 0.000 0 0
1 67 TYR QB 64 no 100.0 100.0 0.000 0.000 0.000 6 2 no 0.000 0 0
1 67 TYR QD 22 no 100.0 100.0 29.208 29.209 0.001 13 6 no 0.027 0 0
1 67 TYR QE 38 no 100.0 100.0 24.611 24.611 0.000 9 3 no 0.014 0 0
1 68 TYR QB 63 no 100.0 100.0 0.752 0.752 0.000 6 2 no 0.000 0 0
1 68 TYR QD 33 no 100.0 100.0 8.612 8.612 0.000 10 3 no 0.000 0 0
1 68 TYR QE 49 no 100.0 100.0 8.334 8.334 0.000 7 2 no 0.000 0 0
1 69 PHE QB 32 no 100.0 0.0 0.000 0.000 0.000 10 2 no 0.020 0 0
1 69 PHE QD 17 no 100.0 100.0 31.486 31.489 0.003 15 5 no 0.038 0 0
1 69 PHE QE 68 no 100.0 100.0 1.959 1.959 0.000 5 3 no 0.000 0 0
1 70 GLN QB 70 no 100.0 100.0 0.001 0.001 0.000 4 0 no 0.035 0 0
1 75 GLU QB 84 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 76 LEU QD 5 no 100.0 100.0 0.774 0.774 0.000 22 8 no 0.000 0 0
1 80 VAL QG 12 no 100.0 100.0 0.143 0.143 0.000 17 4 no 0.000 0 0
1 84 PHE QB 52 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 86 VAL QG 79 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 88 VAL QG 29 no 100.0 100.0 1.009 1.009 0.000 11 0 no 0.000 0 0
1 89 VAL QG 2 no 100.0 100.0 1.325 1.325 0.000 23 9 no 0.000 0 0
1 90 SER QB 43 no 100.0 99.7 1.027 1.029 0.003 7 0 no 0.043 0 0
1 92 LEU QB 24 no 100.0 100.0 0.483 0.483 0.000 12 4 no 0.000 0 0
1 92 LEU QD 6 no 100.0 100.0 0.061 0.061 0.000 21 5 no 0.000 0 0
1 93 GLU QB 51 no 100.0 100.0 0.924 0.924 0.000 6 0 no 0.000 0 0
1 96 ASP QB 62 no 100.0 100.0 0.002 0.002 0.000 6 2 no 0.000 0 0
1 97 SER QB 65 no 100.0 100.0 0.130 0.130 0.000 6 4 no 0.000 0 0
1 98 ASP QB 50 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 100 LEU QB 23 no 100.0 0.0 0.000 0.000 0.000 12 4 no 0.000 0 0
1 100 LEU QD 7 no 100.0 0.0 0.000 0.000 0.000 21 8 no 0.000 0 0
1 103 LEU QD 19 no 100.0 100.0 0.264 0.264 0.000 14 4 no 0.000 0 0
stop_
save_
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