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 |
|
|
596557 |
2n3b   |
25640 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2n3b
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 73
_Stereo_assign_list.Swap_count 4
_Stereo_assign_list.Swap_percentage 5.5
_Stereo_assign_list.Deassign_count 6
_Stereo_assign_list.Deassign_percentage 8.2
_Stereo_assign_list.Model_count 32
_Stereo_assign_list.Total_e_low_states 15.510
_Stereo_assign_list.Total_e_high_states 123.385
_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 1 GLY QA 35 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 2 ASP QB 34 no 100.0 99.3 0.856 0.861 0.006 8 0 no 0.119 0 0
1 3 VAL QG 14 no 100.0 100.0 2.627 2.627 0.000 15 1 no 0.000 0 0
1 6 GLY QA 19 no 100.0 100.0 0.300 0.300 0.000 11 0 no 0.000 0 0
1 9 ILE QG 52 no 100.0 0.0 0.000 0.000 0.000 5 0 no 0.000 0 0
1 10 PHE QB 24 no 100.0 100.0 0.000 0.000 0.000 10 3 no 0.022 0 0
1 10 PHE QD 39 no 93.8 92.3 1.482 1.606 0.123 8 5 no 0.295 0 0
1 10 PHE QE 64 no 100.0 0.0 0.000 0.000 0.000 3 1 no 0.000 0 0
1 11 VAL QG 7 yes 78.1 48.9 0.826 1.689 0.863 23 2 yes 0.929 0 32
1 12 GLN QE 21 no 90.6 82.9 0.021 0.025 0.004 11 7 no 0.165 0 0
1 12 GLN QG 13 no 100.0 95.1 2.569 2.702 0.134 16 6 no 0.421 0 0
1 14 CYS QB 48 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.000 0 0
1 16 GLN QB 27 no 100.0 80.1 0.000 0.001 0.000 9 0 no 0.052 0 0
1 16 GLN QE 63 no 100.0 0.0 0.000 0.000 0.000 3 1 no 0.000 0 0
1 16 GLN QG 37 no 90.6 100.0 0.550 0.550 0.000 8 1 no 0.036 0 0
1 17 CYS QB 61 no 21.9 100.0 0.002 0.002 0.000 3 0 no 0.000 0 0
1 20 VAL QG 4 no 100.0 100.0 0.605 0.605 0.000 31 9 no 0.074 0 0
1 23 GLY QA 56 no 100.0 99.2 0.230 0.232 0.002 4 0 no 0.129 0 0
1 24 GLY QA 26 no 90.6 5.0 0.000 0.003 0.003 9 0 no 0.312 0 0
1 26 HIS QB 46 no 15.6 90.3 0.020 0.023 0.002 6 0 no 0.094 0 0
1 30 PRO QB 67 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 31 ASN QB 51 no 90.6 99.4 0.271 0.273 0.002 5 0 no 0.081 0 0
1 32 LEU QB 23 no 100.0 100.0 0.327 0.327 0.000 10 3 no 0.000 0 0
1 32 LEU QD 15 no 100.0 100.0 0.685 0.685 0.000 14 7 no 0.000 0 0
1 34 GLY QA 47 no 100.0 100.0 2.771 2.771 0.000 6 1 no 0.038 0 0
1 35 LEU QD 5 no 100.0 100.0 1.623 1.623 0.000 30 13 no 0.000 0 0
1 36 PHE QB 36 no 100.0 99.9 1.610 1.612 0.002 8 1 no 0.078 0 0
1 36 PHE QD 42 yes 100.0 100.0 15.057 15.057 0.000 7 2 no 0.000 0 0
1 36 PHE QE 62 yes 100.0 100.0 25.541 25.543 0.002 3 1 no 0.107 0 0
1 37 GLY QA 45 no 100.0 99.6 0.256 0.257 0.001 6 0 no 0.084 0 0
1 41 GLY QA 17 no 100.0 100.0 0.287 0.287 0.000 12 2 no 0.000 0 0
1 42 GLN QE 33 no 100.0 99.9 0.597 0.597 0.000 8 0 no 0.047 0 0
1 45 GLY QA 44 no 96.9 99.8 0.000 0.000 0.000 6 0 no 0.013 0 0
1 46 PHE QB 32 no 96.9 100.0 0.103 0.103 0.000 8 0 no 0.027 0 0
1 46 PHE QE 72 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 48 TYR QB 9 no 100.0 98.7 3.111 3.153 0.042 18 2 no 0.260 0 0
1 48 TYR QD 68 yes 90.6 99.8 0.277 0.278 0.001 2 1 no 0.093 0 0
1 52 ASN QD 53 no 100.0 99.1 1.371 1.383 0.012 5 1 no 0.161 0 0
1 54 ASN QB 12 no 100.0 96.2 3.245 3.372 0.127 17 3 no 0.260 0 0
1 54 ASN QD 29 no 100.0 100.0 0.006 0.006 0.000 9 3 no 0.093 0 0
1 56 GLY QA 43 no 28.1 100.0 0.001 0.001 0.000 6 0 no 0.000 0 0
1 57 ILE QG 31 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 59 TRP QB 22 no 100.0 99.6 2.208 2.218 0.010 10 3 no 0.132 0 0
1 60 LYS QD 60 no 100.0 100.0 1.694 1.694 0.000 3 0 no 0.014 0 0
1 61 GLU QB 71 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 64 LEU QD 2 no 100.0 50.9 1.401 2.755 1.354 35 13 yes 1.620 19 19
1 65 MET QG 40 no 100.0 99.8 2.929 2.936 0.006 7 0 no 0.111 0 0
1 66 GLU QB 59 no 100.0 100.0 0.000 0.000 0.000 3 0 no 0.002 0 0
1 66 GLU QG 66 no 53.1 99.8 0.127 0.127 0.000 2 0 no 0.063 0 0
1 67 TYR QB 16 no 96.9 96.3 0.036 0.037 0.001 13 4 no 0.092 0 0
1 67 TYR QD 25 no 59.4 26.2 3.662 13.979 10.317 10 6 yes 3.598 57 57
1 68 LEU QB 58 no 100.0 100.0 0.002 0.002 0.000 3 0 no 0.113 0 0
1 68 LEU QD 1 no 100.0 10.7 0.223 2.077 1.854 41 11 yes 1.799 19 32
1 70 ASN QB 41 no 6.3 42.1 0.000 0.001 0.001 7 2 no 0.056 0 0
1 70 ASN QD 55 no 56.3 99.2 0.788 0.795 0.006 4 0 no 0.131 0 0
1 71 PRO QB 57 no 100.0 0.0 0.000 0.000 0.000 4 1 no 0.000 0 0
1 71 PRO QD 30 no 100.0 0.0 0.000 0.000 0.000 9 4 no 0.000 0 0
1 71 PRO QG 73 no 96.9 99.4 0.082 0.082 0.000 1 1 no 0.102 0 0
1 74 TYR QB 28 no 100.0 0.0 0.000 0.000 0.000 9 2 no 0.000 0 0
1 74 TYR QD 54 no 100.0 100.0 8.995 8.995 0.000 5 2 no 0.000 0 0
1 76 PRO QD 50 no 100.0 100.0 3.257 3.258 0.000 5 0 no 0.041 0 0
1 77 GLY QA 49 no 100.0 100.0 0.246 0.246 0.000 5 0 no 0.003 0 0
1 81 ILE QG 65 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 82 PHE QB 70 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 84 GLY QA 38 no 100.0 99.8 0.716 0.717 0.001 8 2 no 0.102 0 0
1 94 LEU QB 10 no 100.0 80.7 2.010 2.491 0.481 18 4 yes 0.698 0 31
1 94 LEU QD 3 no 100.0 97.5 4.058 4.161 0.103 33 10 yes 1.308 2 2
1 95 ILE QG 69 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 97 TYR QB 11 no 100.0 99.4 0.100 0.100 0.001 17 2 no 0.029 0 0
1 97 TYR QD 20 no 100.0 100.0 5.513 5.513 0.000 11 4 no 0.000 0 0
1 98 LEU QD 6 no 100.0 100.0 0.742 0.742 0.000 26 12 no 0.000 0 0
1 103 ASN QB 8 no 100.0 96.8 1.147 1.185 0.038 20 8 no 0.191 0 0
1 103 ASN QD 18 no 100.0 98.6 0.707 0.717 0.010 12 9 no 0.070 0 0
stop_
save_
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