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 |
|
|
369907 |
1bhu   |
4217 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_1bhu
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 89
_Stereo_assign_list.Swap_count 1
_Stereo_assign_list.Swap_percentage 1.1
_Stereo_assign_list.Deassign_count 0
_Stereo_assign_list.Deassign_percentage 0.0
_Stereo_assign_list.Model_count 1
_Stereo_assign_list.Total_e_low_states 2.615
_Stereo_assign_list.Total_e_high_states 37.393
_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 QB 88 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 2 PRO QD 87 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 4 CYS QB 86 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 5 PRO QB 66 no 100.0 0.0 0.000 0.005 0.005 4 1 no 0.068 0 0
1 5 PRO QD 85 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 7 GLY QA 65 no 100.0 0.0 0.000 0.007 0.007 4 0 no 0.077 0 0
1 8 SER QB 11 no 100.0 95.0 1.161 1.222 0.061 15 2 no 0.194 0 0
1 9 LEU QB 8 no 100.0 99.0 1.622 1.638 0.016 16 2 no 0.102 0 0
1 9 LEU QD 89 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 10 CYS QB 64 no 100.0 0.0 0.000 0.004 0.004 4 0 no 0.061 0 0
1 12 TYR QB 13 no 100.0 95.2 0.171 0.180 0.009 14 1 no 0.093 0 0
1 13 SER QB 27 no 100.0 87.2 0.208 0.238 0.030 9 0 no 0.175 0 0
1 14 GLY QA 84 no 100.0 0.0 0.000 0.002 0.002 2 0 no 0.046 0 0
1 17 LEU QB 17 no 100.0 100.0 0.079 0.079 0.000 11 0 no 0.257 0 0
1 17 LEU QD 24 no 100.0 0.0 0.000 0.000 0.000 10 2 no 0.000 0 0
1 18 SER QB 63 no 100.0 0.0 0.000 0.015 0.015 4 0 no 0.121 0 0
1 19 GLY QA 62 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 21 ARG QB 48 no 100.0 100.0 0.003 0.003 0.000 5 0 no 0.000 0 0
1 23 VAL QG 23 no 100.0 0.0 0.000 0.000 0.000 10 2 no 0.000 0 0
1 25 PRO QB 83 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 25 PRO QD 82 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 28 ASP QB 22 no 100.0 15.0 0.034 0.226 0.192 10 1 no 0.431 0 0
1 29 MET QB 7 no 100.0 95.8 4.087 4.265 0.178 18 1 no 0.228 0 0
1 31 LYS QG 81 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 33 GLY QA 80 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 35 ASP QB 33 yes 100.0 100.0 0.151 0.151 0.000 8 0 no 0.000 0 0
1 36 GLY QA 79 no 100.0 0.0 0.000 0.004 0.004 2 0 no 0.066 0 0
1 37 VAL QG 9 no 100.0 100.0 2.216 2.216 0.000 15 0 no 0.000 0 0
1 38 LYS QG 69 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 39 LEU QB 20 no 100.0 0.0 0.000 0.000 0.000 11 9 no 0.000 0 0
1 39 LEU QD 47 no 100.0 0.0 0.000 0.000 0.000 5 0 no 0.000 0 0
1 40 PRO QB 78 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 40 PRO QD 45 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 42 SER QB 77 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 44 ARG QB 21 no 100.0 100.0 1.338 1.338 0.000 10 0 no 0.000 0 0
1 45 SER QB 61 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 46 PHE QB 6 no 100.0 0.0 0.000 0.028 0.028 19 0 no 0.122 0 0
1 48 ASN QB 29 no 100.0 99.2 1.180 1.190 0.010 9 1 no 0.097 0 0
1 48 ASN QD 44 no 100.0 0.0 0.000 0.003 0.003 6 4 no 0.057 0 0
1 49 GLY QA 60 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 51 HIS QB 76 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 52 PHE QB 25 no 100.0 0.0 0.000 0.063 0.063 10 4 no 0.250 0 0
1 54 LEU QB 14 no 100.0 59.5 0.007 0.011 0.005 14 2 no 0.082 0 0
1 54 LEU QD 5 no 100.0 100.0 0.077 0.077 0.000 20 1 no 0.000 0 0
1 55 ARG QB 26 no 100.0 100.0 0.013 0.013 0.000 9 0 no 0.116 0 0
1 57 GLY QA 43 no 100.0 0.0 0.000 0.003 0.003 6 2 no 0.052 0 0
1 60 ARG QB 59 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.006 0 0
1 60 ARG QG 75 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 61 LYS QB 58 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.038 0 0
1 61 LYS QG 41 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 62 VAL QG 35 no 100.0 0.0 0.000 0.000 0.000 8 2 no 0.000 0 0
1 64 CYS QB 32 no 100.0 0.0 0.000 0.012 0.012 8 0 no 0.095 0 0
1 65 VAL QG 57 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 67 PHE QB 56 no 100.0 0.0 0.000 0.030 0.030 4 0 no 0.118 0 0
1 69 CYS QB 40 no 100.0 0.0 0.000 0.131 0.131 6 0 no 0.363 0 0
1 70 TYR QB 38 no 100.0 93.3 0.698 0.748 0.050 7 0 no 0.178 0 0
1 71 GLN QB 28 no 100.0 42.9 0.122 0.284 0.162 9 1 no 0.361 0 0
1 71 GLN QE 34 no 100.0 0.0 0.000 0.000 0.000 8 2 no 0.000 0 0
1 71 GLN QG 55 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 72 TYR QB 2 no 100.0 99.1 4.116 4.155 0.039 23 1 no 0.172 0 0
1 75 VAL QG 42 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.000 0 0
1 76 GLY QA 74 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 77 LYS QB 31 no 100.0 96.8 9.522 9.832 0.310 8 0 no 0.398 0 0
1 77 LYS QG 54 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 78 VAL QG 16 no 100.0 0.0 0.000 0.000 0.000 11 0 no 0.000 0 0
1 80 PRO QB 30 no 100.0 0.0 0.000 0.061 0.061 8 0 no 0.247 0 0
1 80 PRO QD 53 no 100.0 0.0 0.000 0.191 0.191 4 0 no 0.330 0 0
1 81 GLY QA 68 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 83 GLN QB 39 no 100.0 0.0 0.000 0.000 0.000 7 5 no 0.000 0 0
1 83 GLN QE 37 no 100.0 0.0 0.000 0.000 0.000 8 6 no 0.000 0 0
1 84 LEU QB 19 no 100.0 87.1 0.319 0.366 0.047 11 3 no 0.218 0 0
1 84 LEU QD 18 no 100.0 0.0 0.000 0.000 0.000 11 2 no 0.000 0 0
1 85 ARG QB 46 no 100.0 0.0 0.000 0.003 0.003 5 0 no 0.052 0 0
1 85 ARG QG 73 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 87 LEU QD 67 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
1 88 PRO QB 52 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 88 PRO QD 51 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 90 PRO QB 72 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 91 GLY QA 50 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 94 VAL QG 10 no 100.0 0.0 0.000 0.000 0.000 15 2 no 0.000 0 0
1 96 VAL QG 15 no 100.0 0.0 0.000 0.000 0.000 12 3 no 0.000 0 0
1 97 GLY QA 49 no 100.0 0.0 0.000 0.002 0.002 4 0 no 0.049 0 0
1 98 GLN QB 12 no 100.0 92.8 4.879 5.256 0.377 15 4 no 0.381 0 0
1 98 GLN QE 36 no 100.0 0.0 0.000 0.000 0.000 8 6 no 0.000 0 0
1 99 ASP QB 4 no 100.0 9.6 0.030 0.313 0.283 21 4 no 0.381 0 0
1 100 LEU QB 3 no 100.0 91.2 2.725 2.988 0.263 22 7 no 0.372 0 0
1 100 LEU QD 1 no 100.0 100.0 0.019 0.019 0.000 35 9 no 0.000 0 0
1 101 GLY QA 71 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.021 0 0
1 102 ASP QB 70 no 100.0 0.0 0.000 0.016 0.016 2 0 no 0.126 0 0
stop_
save_
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