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 |
|
|
650960 |
6tdd   |
34446 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_6tdd
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 112
_Stereo_assign_list.Swap_count 0
_Stereo_assign_list.Swap_percentage 0.0
_Stereo_assign_list.Deassign_count 0
_Stereo_assign_list.Deassign_percentage 0.0
_Stereo_assign_list.Model_count 25
_Stereo_assign_list.Total_e_low_states 0.024
_Stereo_assign_list.Total_e_high_states 367.951
_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 7 LYS QG 112 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 8 PRO QD 111 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 12 ASP QB 110 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 14 TRP QB 102 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 15 LYS QG 76 no 100.0 0.0 0.000 0.000 0.000 8 2 no 0.016 0 0
1 17 ASP QB 101 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 18 TYR QB 32 no 100.0 100.0 1.543 1.543 0.000 15 6 no 0.000 0 0
1 19 LEU QB 36 no 100.0 100.0 1.711 1.711 0.000 14 4 no 0.000 0 0
1 19 LEU QD 4 no 100.0 100.0 19.106 19.106 0.000 38 14 no 0.015 0 0
1 21 ARG QB 70 no 100.0 100.0 3.519 3.520 0.001 9 1 no 0.043 0 0
1 21 ARG QD 58 no 80.0 99.0 0.064 0.065 0.001 10 2 no 0.126 0 0
1 22 LEU QB 22 no 100.0 100.0 0.677 0.677 0.000 18 7 no 0.000 0 0
1 22 LEU QD 10 no 100.0 100.0 16.859 16.859 0.000 35 9 no 0.020 0 0
1 24 ARG QB 82 no 100.0 100.0 0.115 0.115 0.000 7 4 no 0.000 0 0
1 24 ARG QD 60 no 100.0 99.1 0.426 0.430 0.004 10 3 no 0.091 0 0
1 24 ARG QG 56 no 100.0 100.0 5.219 5.219 0.000 10 0 no 0.019 0 0
1 25 LEU QB 31 no 100.0 100.0 1.072 1.072 0.000 15 6 no 0.000 0 0
1 25 LEU QD 12 no 100.0 100.0 33.980 33.980 0.000 29 9 no 0.027 0 0
1 26 SER QB 90 no 100.0 100.0 0.320 0.320 0.000 5 0 no 0.000 0 0
1 27 LYS QB 80 no 28.0 95.7 0.020 0.021 0.001 7 2 no 0.068 0 0
1 27 LYS QD 104 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.009 0 0
1 27 LYS QG 44 no 100.0 100.0 0.509 0.509 0.000 13 4 no 0.023 0 0
1 28 ASN QD 100 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 29 GLN QB 18 no 100.0 100.0 0.569 0.569 0.000 19 8 no 0.035 0 0
1 29 GLN QE 86 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.027 0 0
1 30 LEU QB 62 no 100.0 100.0 0.551 0.551 0.000 10 4 no 0.000 0 0
1 30 LEU QD 8 no 100.0 100.0 24.581 24.583 0.001 38 17 no 0.046 0 0
1 31 MET QB 78 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
1 31 MET QG 20 no 100.0 100.0 1.349 1.349 0.000 19 9 no 0.017 0 0
1 33 LEU QB 74 no 100.0 100.0 0.490 0.490 0.000 9 2 no 0.000 0 0
1 33 LEU QD 48 no 100.0 0.0 0.000 0.000 0.000 12 2 no 0.010 0 0
1 35 LEU QB 16 no 100.0 100.0 2.041 2.041 0.000 20 5 no 0.016 0 0
1 35 LEU QD 2 no 100.0 100.0 19.390 19.390 0.000 46 14 no 0.020 0 0
1 36 LYS QB 73 no 100.0 100.0 2.266 2.266 0.000 9 2 no 0.012 0 0
1 36 LYS QG 50 no 100.0 100.0 0.392 0.392 0.000 12 3 no 0.000 0 0
1 37 LEU QB 34 no 100.0 100.0 0.445 0.445 0.000 15 7 no 0.000 0 0
1 37 LEU QD 6 no 100.0 100.0 27.685 27.685 0.000 38 16 no 0.046 0 0
1 38 LYS QB 43 no 100.0 100.0 1.765 1.765 0.000 13 4 no 0.006 0 0
1 38 LYS QD 42 no 100.0 100.0 1.131 1.131 0.000 13 4 no 0.016 0 0
1 38 LYS QE 68 no 100.0 0.0 0.000 0.000 0.000 10 8 no 0.043 0 0
1 38 LYS QG 54 no 100.0 100.0 1.556 1.556 0.000 12 5 no 0.004 0 0
1 39 GLN QB 28 no 100.0 100.0 0.865 0.865 0.000 15 4 no 0.024 0 0
1 39 GLN QE 26 no 100.0 100.0 2.454 2.454 0.000 17 8 no 0.058 0 0
1 39 GLN QG 38 no 100.0 100.0 2.768 2.769 0.000 13 3 no 0.027 0 0
1 40 GLN QB 25 no 100.0 100.0 1.971 1.972 0.001 17 8 no 0.053 0 0
1 40 GLN QE 64 no 100.0 0.0 0.000 0.000 0.000 10 6 no 0.046 0 0
1 40 GLN QG 99 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.022 0 0
1 41 GLN QB 109 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 41 GLN QE 67 no 100.0 0.0 0.000 0.000 0.000 10 8 no 0.018 0 0
1 41 GLN QG 46 no 100.0 100.0 0.954 0.954 0.000 13 6 no 0.011 0 0
1 42 LEU QB 52 no 88.0 100.0 1.850 1.850 0.000 12 4 no 0.000 0 0
1 42 LEU QD 14 no 100.0 100.0 4.282 4.283 0.001 26 12 no 0.071 0 0
1 43 GLU QB 89 no 100.0 100.0 0.402 0.402 0.000 5 0 no 0.053 0 0
1 43 GLU QG 98 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 44 GLN QB 97 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 44 GLN QE 84 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.010 0 0
2 7 LYS QG 108 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 8 PRO QD 107 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 12 ASP QB 106 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 14 TRP QB 96 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
2 15 LYS QG 75 no 100.0 0.0 0.000 0.000 0.000 8 2 no 0.000 0 0
2 17 ASP QB 95 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
2 18 TYR QB 30 no 100.0 100.0 1.574 1.574 0.000 15 6 no 0.000 0 0
2 19 LEU QB 35 no 100.0 100.0 1.891 1.891 0.000 14 4 no 0.000 0 0
2 19 LEU QD 3 no 100.0 100.0 17.864 17.864 0.000 38 14 no 0.025 0 0
2 21 ARG QB 69 no 100.0 100.0 3.583 3.584 0.001 9 1 no 0.048 0 0
2 21 ARG QD 57 no 68.0 98.6 0.061 0.062 0.001 10 2 no 0.145 0 0
2 22 LEU QB 21 no 100.0 100.0 0.664 0.664 0.000 18 7 no 0.000 0 0
2 22 LEU QD 9 no 100.0 100.0 16.347 16.347 0.000 35 9 no 0.039 0 0
2 24 ARG QB 81 no 100.0 100.0 0.164 0.164 0.000 7 4 no 0.000 0 0
2 24 ARG QD 59 no 100.0 99.7 0.563 0.564 0.002 10 3 no 0.099 0 0
2 24 ARG QG 55 no 100.0 100.0 5.585 5.586 0.000 10 0 no 0.038 0 0
2 25 LEU QB 29 no 100.0 100.0 1.121 1.121 0.000 15 6 no 0.000 0 0
2 25 LEU QD 11 no 100.0 100.0 33.712 33.712 0.000 29 9 no 0.018 0 0
2 26 SER QB 88 no 100.0 100.0 0.260 0.260 0.000 5 0 no 0.000 0 0
2 27 LYS QB 79 no 40.0 97.8 0.045 0.046 0.001 7 2 no 0.072 0 0
2 27 LYS QD 103 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.021 0 0
2 27 LYS QG 41 no 100.0 100.0 0.534 0.534 0.000 13 4 no 0.026 0 0
2 28 ASN QD 94 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
2 29 GLN QB 17 no 100.0 100.0 0.463 0.463 0.000 19 8 no 0.017 0 0
2 29 GLN QE 85 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.018 0 0
2 30 LEU QB 61 no 100.0 100.0 0.556 0.556 0.000 10 4 no 0.000 0 0
2 30 LEU QD 7 no 100.0 100.0 24.724 24.725 0.001 38 17 no 0.054 0 0
2 31 MET QB 77 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
2 31 MET QG 19 no 100.0 100.0 1.448 1.448 0.000 19 9 no 0.017 0 0
2 33 LEU QB 72 no 100.0 100.0 0.472 0.472 0.000 9 2 no 0.000 0 0
2 33 LEU QD 47 no 100.0 0.0 0.000 0.000 0.000 12 2 no 0.049 0 0
2 35 LEU QB 15 no 100.0 100.0 2.124 2.124 0.000 20 5 no 0.011 0 0
2 35 LEU QD 1 no 100.0 100.0 18.455 18.455 0.000 46 14 no 0.016 0 0
2 36 LYS QB 71 no 100.0 100.0 2.309 2.309 0.000 9 2 no 0.010 0 0
2 36 LYS QG 49 no 100.0 100.0 0.399 0.399 0.000 12 3 no 0.000 0 0
2 37 LEU QB 33 no 100.0 100.0 0.410 0.410 0.000 15 7 no 0.000 0 0
2 37 LEU QD 5 no 100.0 100.0 28.114 28.114 0.000 38 16 no 0.043 0 0
2 38 LYS QB 40 no 100.0 100.0 1.751 1.751 0.000 13 4 no 0.008 0 0
2 38 LYS QD 39 no 100.0 100.0 1.020 1.020 0.000 13 4 no 0.006 0 0
2 38 LYS QE 66 no 100.0 0.0 0.000 0.000 0.000 10 8 no 0.034 0 0
2 38 LYS QG 53 no 100.0 100.0 1.814 1.814 0.000 12 5 no 0.000 0 0
2 39 GLN QB 27 no 100.0 100.0 0.831 0.831 0.000 15 4 no 0.025 0 0
2 39 GLN QE 24 no 100.0 100.0 2.481 2.482 0.001 17 8 no 0.074 0 0
2 39 GLN QG 37 no 100.0 100.0 2.637 2.637 0.000 13 3 no 0.027 0 0
2 40 GLN QB 23 no 100.0 100.0 2.102 2.103 0.001 17 8 no 0.067 0 0
2 40 GLN QE 63 no 0.0 0.0 0.000 0.001 0.001 10 6 no 0.049 0 0
2 40 GLN QG 93 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.029 0 0
2 41 GLN QB 105 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 41 GLN QE 65 no 100.0 0.0 0.000 0.000 0.000 10 8 no 0.008 0 0
2 41 GLN QG 45 no 100.0 100.0 0.911 0.911 0.000 13 6 no 0.015 0 0
2 42 LEU QB 51 no 84.0 100.0 1.848 1.848 0.000 12 4 no 0.012 0 0
2 42 LEU QD 13 no 100.0 100.0 3.810 3.811 0.001 26 12 no 0.065 0 0
2 43 GLU QB 87 no 100.0 100.0 0.384 0.384 0.000 5 0 no 0.034 0 0
2 43 GLU QG 92 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
2 44 GLN QB 91 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
2 44 GLN QE 83 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.017 0 0
stop_
save_
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