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 | stage | program | type | subtype | subsubtype |
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369216 |
1b75   |
4395 | cing | recoord | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_1b75
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 92
_Stereo_assign_list.Swap_count 0
_Stereo_assign_list.Swap_percentage 0.0
_Stereo_assign_list.Deassign_count 38
_Stereo_assign_list.Deassign_percentage 41.3
_Stereo_assign_list.Model_count 10
_Stereo_assign_list.Total_e_low_states 43.213
_Stereo_assign_list.Total_e_high_states 45.670
_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 PHE QB 21 no 0.0 0.0 0.000 0.720 0.720 10 4 yes 1.067 2 9
1 4 ILE QG 64 no 90.0 0.0 0.000 2.234 2.234 4 0 yes 1.757 12 18
1 5 ASN QB 92 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.060 0 0
1 5 ASN QD 72 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.038 0 0
1 7 GLU QB 91 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 8 VAL QG 71 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 9 ARG QB 63 no 100.0 0.0 0.000 0.056 0.056 4 0 no 0.745 0 1
1 9 ARG QD 20 no 100.0 0.0 0.000 1.805 1.805 10 4 yes 2.319 5 8
1 20 LEU QB 90 no 100.0 0.0 0.000 0.832 0.832 2 0 yes 1.668 3 8
1 20 LEU QD 7 no 100.0 0.0 0.000 0.481 0.481 16 8 yes 1.169 1 7
1 24 ASN QB 48 no 100.0 0.0 0.000 0.009 0.009 6 4 no 0.160 0 0
1 24 ASN QD 70 no 100.0 0.0 0.000 0.002 0.002 4 4 no 0.135 0 0
1 25 LYS QD 62 no 10.0 0.0 0.000 0.403 0.403 4 0 no 0.913 0 4
1 25 LYS QG 61 no 100.0 0.0 0.000 0.390 0.390 4 0 yes 1.085 1 7
1 26 PHE QB 69 no 100.0 0.0 0.000 0.007 0.007 4 4 no 0.188 0 0
1 27 PRO QB 89 no 0.0 0.0 0.000 1.180 1.180 2 0 yes 1.520 4 9
1 27 PRO QD 8 no 0.0 0.0 0.000 0.297 0.297 14 8 no 0.545 0 3
1 27 PRO QG 60 no 100.0 0.0 0.000 0.106 0.106 4 0 no 0.718 0 2
1 29 ILE QG 40 no 100.0 0.0 0.000 0.023 0.023 6 0 no 0.325 0 0
1 30 ILE QG 47 no 100.0 0.0 0.000 0.242 0.242 6 4 yes 0.708 0 5
1 31 TYR QB 19 no 0.0 0.0 0.000 1.714 1.714 10 4 yes 1.474 8 17
1 32 GLY QA 32 no 100.0 0.0 0.000 0.019 0.019 8 4 no 0.357 0 0
1 34 LYS QB 88 no 100.0 0.0 0.000 0.002 0.002 2 0 no 0.151 0 0
1 35 GLU QB 59 no 100.0 0.0 0.000 0.003 0.003 4 0 no 0.159 0 0
1 37 PRO QB 13 no 100.0 0.0 0.000 0.216 0.216 10 0 no 0.699 0 3
1 37 PRO QD 39 no 100.0 0.0 0.000 0.461 0.461 6 0 yes 0.659 0 7
1 38 LEU QB 38 no 100.0 0.0 0.000 1.887 1.887 6 0 yes 1.356 10 16
1 38 LEU QD 25 no 100.0 0.0 0.000 0.121 0.121 8 0 no 0.560 0 3
1 40 ILE QG 37 no 100.0 0.0 0.000 0.359 0.359 6 0 yes 1.107 1 3
1 41 GLU QB 87 no 0.0 0.0 0.000 0.941 0.941 2 0 yes 1.487 5 8
1 42 LEU QB 58 no 100.0 0.0 0.000 0.025 0.025 4 0 no 0.460 0 0
1 42 LEU QD 12 no 100.0 0.0 0.000 1.041 1.041 10 0 yes 1.321 2 14
1 43 ASP QB 46 no 100.0 0.0 0.000 0.271 0.271 6 4 no 0.000 0 0
1 44 HIS QB 57 no 0.0 0.0 0.000 0.020 0.020 4 0 no 0.173 0 0
1 45 ASP QB 56 no 100.0 0.0 0.000 0.002 0.002 4 0 no 0.099 0 0
1 46 LYS QB 31 no 100.0 0.0 0.000 0.271 0.271 8 4 yes 1.092 1 3
1 46 LYS QG 86 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.064 0 0
1 47 VAL QG 6 no 0.0 0.0 0.000 0.152 0.152 16 4 no 0.740 0 2
1 48 MET QB 36 no 100.0 0.0 0.000 0.078 0.078 6 0 no 0.886 0 1
1 48 MET QG 85 no 100.0 0.0 0.000 2.065 2.065 2 0 yes 2.940 4 6
1 49 ASN QB 24 no 0.0 0.0 0.000 0.369 0.369 8 0 yes 1.252 2 2
1 50 MET QB 9 no 100.0 0.0 0.000 0.496 0.496 12 0 yes 0.842 0 8
1 50 MET QG 35 no 100.0 0.0 0.000 0.251 0.251 6 0 yes 0.732 0 5
1 51 GLN QB 23 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.027 0 0
1 51 GLN QE 68 no 100.0 0.0 0.000 0.023 0.023 4 4 no 0.482 0 0
1 51 GLN QG 18 no 100.0 0.0 0.000 0.053 0.053 10 4 no 0.633 0 1
1 53 LYS QG 84 no 100.0 0.0 0.000 0.273 0.273 2 0 no 0.731 0 5
1 55 GLU QG 22 no 100.0 0.0 0.000 0.647 0.647 8 0 yes 1.150 2 8
1 56 PHE QB 11 no 100.0 0.0 0.000 0.015 0.015 10 0 no 0.349 0 0
1 57 TYR QB 83 no 100.0 0.0 0.000 0.005 0.005 2 0 no 0.136 0 0
1 58 SER QB 30 no 100.0 0.0 0.000 0.152 0.152 8 4 no 0.706 0 2
1 59 GLU QB 82 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.054 0 0
1 59 GLU QG 10 no 100.0 0.0 0.000 3.250 3.250 12 4 yes 2.282 10 21
1 61 LEU QB 29 no 100.0 0.0 0.000 0.113 0.113 8 4 no 0.000 0 0
1 61 LEU QD 2 no 10.0 0.0 0.000 0.871 0.871 26 4 yes 1.697 2 8
1 63 ILE QG 28 no 100.0 0.0 0.000 0.750 0.750 8 4 yes 1.157 2 11
1 64 VAL QG 45 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.038 0 0
1 65 VAL QG 81 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 66 ASP QB 27 no 0.0 0.0 0.000 1.141 1.141 8 4 yes 1.303 5 11
1 69 GLU QB 80 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 69 GLU QG 55 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.080 0 0
1 70 ILE QG 54 no 100.0 0.0 0.000 0.487 0.487 4 0 yes 1.206 2 5
1 71 LYS QB 34 no 100.0 0.0 0.000 0.269 0.269 6 0 yes 1.276 1 3
1 71 LYS QD 79 no 100.0 0.0 0.000 0.140 0.140 2 0 yes 1.058 1 1
1 72 VAL QG 1 no 100.0 71.2 1.103 1.549 0.445 27 12 yes 0.944 0 8
1 73 LYS QB 78 no 100.0 0.0 0.000 1.751 1.751 2 0 yes 1.693 7 12
1 77 VAL QG 5 no 100.0 0.0 0.000 0.000 0.000 20 8 no 0.000 0 0
1 78 GLN QB 33 no 100.0 0.0 0.000 0.831 0.831 8 8 yes 1.427 2 8
1 78 GLN QE 67 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 79 ARG QB 77 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 79 ARG QG 66 no 100.0 0.0 0.000 0.023 0.023 4 4 no 0.482 0 0
1 80 HIS QB 17 no 100.0 0.0 0.000 0.306 0.306 10 4 yes 1.432 1 2
1 81 PRO QB 53 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 81 PRO QD 52 no 100.0 0.0 0.000 1.912 1.912 4 0 yes 1.774 9 10
1 81 PRO QG 51 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 82 TYR QB 50 no 100.0 0.0 0.000 0.998 0.998 4 0 yes 1.369 7 7
1 83 LYS QG 16 no 90.0 0.0 0.000 2.381 2.381 10 4 yes 2.925 8 13
1 84 PRO QD 15 no 100.0 0.0 0.000 0.002 0.002 10 4 no 0.113 0 0
1 84 PRO QG 76 no 100.0 0.0 0.000 0.084 0.084 2 0 no 0.642 0 1
1 85 LYS QB 44 no 100.0 0.0 0.000 0.677 0.677 6 4 yes 1.093 2 5
1 86 LEU QB 73 no 100.0 79.1 1.353 1.712 0.358 3 0 yes 1.178 2 4
1 86 LEU QD 3 no 100.0 0.0 0.000 0.072 0.072 24 12 no 0.800 0 1
1 87 GLN QB 26 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.003 0 0
1 87 GLN QE 65 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 88 HIS QB 43 no 100.0 0.0 0.000 0.831 0.831 6 4 no 0.194 0 0
1 89 ILE QG 14 no 100.0 0.0 0.000 1.505 1.505 10 4 yes 1.213 6 20
1 90 ASP QB 75 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 91 PHE QB 4 no 100.0 0.0 0.000 2.865 2.865 22 8 yes 2.197 9 12
1 92 VAL QG 42 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 93 ARG QB 49 no 0.0 0.0 0.000 0.342 0.342 4 0 no 0.909 0 4
1 93 ARG QD 74 no 0.0 0.0 0.000 0.083 0.083 2 0 no 0.406 0 0
1 93 ARG QG 41 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
stop_
save_
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