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 |
|
|
446301 |
2klw   |
16400 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2klw
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 88
_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 15
_Stereo_assign_list.Total_e_low_states 2.553
_Stereo_assign_list.Total_e_high_states 107.518
_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 4 GLY QA 88 no 80.0 86.4 0.018 0.021 0.003 2 0 no 0.206 0 0
1 5 PRO QB 57 no 100.0 95.1 1.191 1.253 0.062 6 1 no 0.500 0 1
1 5 PRO QD 75 no 100.0 97.4 1.727 1.774 0.047 5 1 no 0.501 0 1
1 6 LYS QB 49 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.012 0 0
1 6 LYS QG 16 no 100.0 90.4 1.090 1.206 0.116 12 6 no 0.500 0 1
1 7 GLY QA 87 no 100.0 100.0 0.039 0.039 0.000 2 0 no 0.000 0 0
1 8 PRO QB 56 no 100.0 99.9 1.019 1.020 0.001 6 1 no 0.055 0 0
1 8 PRO QD 31 no 100.0 100.0 3.177 3.177 0.000 9 1 no 0.001 0 0
1 9 LYS QB 48 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.001 0 0
1 9 LYS QG 15 no 100.0 93.2 0.872 0.936 0.064 12 6 no 0.502 0 1
1 10 GLY QA 86 no 100.0 100.0 0.041 0.041 0.000 2 0 no 0.000 0 0
1 11 PRO QB 55 no 100.0 99.9 0.997 0.998 0.001 6 1 no 0.066 0 0
1 11 PRO QD 30 no 100.0 99.2 3.945 3.975 0.031 9 1 no 0.439 0 0
1 12 LYS QB 47 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.002 0 0
1 12 LYS QG 14 no 100.0 86.0 0.739 0.860 0.121 12 6 no 0.501 0 1
1 13 GLY QA 85 no 100.0 100.0 0.042 0.042 0.000 2 0 no 0.000 0 0
1 14 PRO QB 54 no 100.0 99.8 1.053 1.055 0.002 6 1 no 0.159 0 0
1 14 PRO QD 29 no 100.0 100.0 3.195 3.195 0.000 9 1 no 0.001 0 0
1 15 LYS QB 46 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.001 0 0
1 15 LYS QG 13 no 100.0 84.8 0.773 0.911 0.138 12 6 no 0.500 0 1
1 16 GLY QA 84 no 100.0 100.0 0.038 0.038 0.000 2 0 no 0.000 0 0
1 17 PRO QB 53 no 100.0 100.0 0.962 0.962 0.000 6 1 no 0.000 0 0
1 17 PRO QD 28 no 100.0 100.0 3.756 3.756 0.000 9 1 no 0.005 0 0
1 18 LYS QB 45 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.001 0 0
1 18 LYS QG 12 no 100.0 89.2 0.864 0.968 0.104 12 6 no 0.500 0 2
1 19 GLY QA 83 no 100.0 100.0 0.042 0.042 0.000 2 0 no 0.000 0 0
1 20 PRO QB 52 no 100.0 100.0 0.912 0.912 0.000 6 1 no 0.000 0 0
1 20 PRO QD 27 no 100.0 100.0 3.536 3.536 0.000 9 1 no 0.023 0 0
1 21 LYS QB 44 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.001 0 0
1 21 LYS QG 11 no 100.0 90.4 0.737 0.815 0.078 12 6 no 0.421 0 0
1 22 GLY QA 82 no 100.0 100.0 0.041 0.041 0.000 2 0 no 0.000 0 0
1 23 PRO QB 51 no 100.0 99.9 1.073 1.074 0.001 6 1 no 0.067 0 0
1 23 PRO QD 26 no 100.0 100.0 3.482 3.482 0.000 9 1 no 0.001 0 0
1 24 LYS QB 43 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.001 0 0
1 24 LYS QG 10 no 100.0 93.7 0.795 0.849 0.054 12 6 no 0.500 0 0
1 25 GLY QA 81 no 100.0 100.0 0.041 0.041 0.000 2 0 no 0.000 0 0
1 26 PRO QB 50 no 100.0 99.9 1.086 1.087 0.001 6 1 no 0.064 0 0
1 26 PRO QD 25 no 100.0 100.0 3.235 3.235 0.000 9 1 no 0.001 0 0
1 27 LYS QB 42 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.003 0 0
1 27 LYS QG 9 no 100.0 88.8 1.402 1.578 0.176 12 6 no 0.500 0 1
1 28 GLY QA 80 no 100.0 100.0 0.040 0.040 0.000 2 0 no 0.000 0 0
1 29 PRO QB 77 no 100.0 99.1 1.164 1.175 0.010 4 1 no 0.269 0 0
1 29 PRO QD 24 no 100.0 99.7 3.895 3.907 0.012 9 1 no 0.318 0 0
2 4 GLY QA 41 no 66.7 64.3 0.161 0.250 0.089 6 0 no 0.500 0 0
2 5 ASP QB 32 no 100.0 97.2 0.597 0.614 0.017 9 2 no 0.500 0 0
2 7 GLY QA 8 no 100.0 62.2 0.272 0.437 0.165 12 4 no 0.605 0 2
2 8 ASP QB 23 no 100.0 96.8 1.025 1.060 0.034 10 2 no 0.400 0 0
2 10 GLY QA 7 no 100.0 72.7 0.338 0.465 0.127 12 4 no 0.524 0 3
2 11 ASP QB 22 no 100.0 99.2 0.967 0.975 0.008 10 2 no 0.318 0 0
2 13 GLY QA 6 no 100.0 68.8 0.367 0.533 0.166 12 4 no 0.630 0 2
2 14 ASP QB 21 no 100.0 99.4 1.120 1.127 0.007 10 2 no 0.201 0 0
2 16 GLY QA 5 no 100.0 70.2 0.359 0.511 0.152 12 4 no 0.500 0 1
2 17 ASP QB 20 no 100.0 100.0 0.787 0.787 0.000 10 2 no 0.004 0 0
2 19 GLY QA 4 no 100.0 60.2 0.347 0.576 0.229 12 4 no 0.544 0 3
2 20 ASP QB 19 no 100.0 99.8 1.073 1.074 0.002 10 2 no 0.106 0 0
2 22 GLY QA 3 no 100.0 77.7 0.385 0.495 0.110 12 4 no 0.421 0 0
2 23 ASP QB 18 no 100.0 97.7 1.188 1.216 0.029 10 2 no 0.360 0 0
2 25 GLY QA 2 no 100.0 68.9 0.316 0.458 0.143 12 4 no 0.500 0 0
2 26 ASP QB 17 no 100.0 100.0 0.875 0.875 0.000 10 2 no 0.003 0 0
2 28 GLY QA 1 no 100.0 67.7 0.378 0.558 0.180 12 4 no 0.500 0 1
2 29 ASP QB 66 no 86.7 99.9 0.514 0.514 0.001 5 0 no 0.107 0 0
3 4 GLY QA 65 no 86.7 97.2 1.249 1.284 0.036 5 0 no 0.500 0 0
3 5 PRO QB 74 no 100.0 97.6 0.764 0.783 0.019 5 1 no 0.491 0 0
3 5 PRO QD 40 no 100.0 99.9 4.003 4.007 0.004 8 1 no 0.214 0 0
3 7 GLY QA 64 no 100.0 100.0 1.555 1.555 0.000 5 0 no 0.000 0 0
3 8 PRO QB 73 no 100.0 100.0 0.966 0.966 0.000 5 1 no 0.009 0 0
3 8 PRO QD 39 no 100.0 100.0 3.632 3.633 0.000 8 1 no 0.033 0 0
3 10 GLY QA 63 no 100.0 100.0 1.130 1.130 0.000 5 0 no 0.000 0 0
3 11 PRO QB 72 no 100.0 100.0 0.875 0.875 0.000 5 1 no 0.000 0 0
3 11 PRO QD 38 no 100.0 99.9 3.854 3.857 0.003 8 1 no 0.214 0 0
3 13 GLY QA 62 no 100.0 100.0 1.114 1.114 0.000 5 0 no 0.000 0 0
3 14 PRO QB 71 no 100.0 99.9 1.082 1.083 0.001 5 1 no 0.076 0 0
3 14 PRO QD 37 no 100.0 100.0 3.700 3.701 0.001 8 1 no 0.127 0 0
3 16 GLY QA 61 no 100.0 100.0 0.946 0.946 0.000 5 0 no 0.000 0 0
3 17 PRO QB 70 no 100.0 100.0 0.920 0.920 0.000 5 1 no 0.000 0 0
3 17 PRO QD 36 no 100.0 100.0 3.599 3.599 0.001 8 1 no 0.042 0 0
3 19 GLY QA 60 no 100.0 100.0 1.082 1.082 0.000 5 0 no 0.000 0 0
3 20 PRO QB 69 no 100.0 100.0 0.846 0.846 0.000 5 1 no 0.000 0 0
3 20 PRO QD 35 no 100.0 100.0 3.577 3.577 0.000 8 1 no 0.042 0 0
3 22 GLY QA 59 no 100.0 100.0 1.037 1.037 0.000 5 0 no 0.000 0 0
3 23 PRO QB 68 no 100.0 100.0 0.899 0.899 0.000 5 1 no 0.000 0 0
3 23 PRO QD 34 no 100.0 100.0 3.746 3.747 0.000 8 1 no 0.036 0 0
3 25 GLY QA 58 no 100.0 100.0 1.070 1.070 0.000 5 0 no 0.000 0 0
3 26 PRO QB 67 no 100.0 99.5 1.216 1.223 0.007 5 1 no 0.249 0 0
3 26 PRO QD 33 no 100.0 100.0 3.806 3.806 0.000 8 1 no 0.033 0 0
3 28 GLY QA 76 no 100.0 100.0 0.157 0.157 0.000 4 0 no 0.000 0 0
3 29 PRO QB 79 no 100.0 100.0 0.055 0.055 0.000 3 1 no 0.000 0 0
3 29 PRO QD 78 no 100.0 0.0 0.000 0.000 0.000 3 1 no 0.012 0 0
stop_
save_
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