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 |
|
|
617545 |
5ghd   |
36008 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_5ghd
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 60
_Stereo_assign_list.Swap_count 2
_Stereo_assign_list.Swap_percentage 3.3
_Stereo_assign_list.Deassign_count 2
_Stereo_assign_list.Deassign_percentage 3.3
_Stereo_assign_list.Model_count 20
_Stereo_assign_list.Total_e_low_states 24.152
_Stereo_assign_list.Total_e_high_states 461.991
_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 21 LYS QB 51 no 0.0 0.0 0.000 0.003 0.003 6 4 no 0.143 0 0
1 22 PRO QB 57 no 100.0 0.0 0.000 0.016 0.016 4 0 no 0.297 0 0
1 22 PRO QD 39 no 100.0 99.7 1.497 1.502 0.005 11 4 no 0.143 0 0
1 27 LEU QB 56 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.056 0 0
1 27 LEU QD 32 no 100.0 0.0 0.000 0.026 0.026 12 0 no 0.347 0 0
1 35 TYR QB 52 no 100.0 100.0 0.320 0.320 0.000 5 0 no 0.025 0 0
1 36 ILE QG 9 no 100.0 99.7 3.880 3.892 0.012 21 4 no 0.176 0 0
1 37 LYS QB 37 no 100.0 100.0 3.482 3.483 0.001 11 1 no 0.074 0 0
1 38 LEU QB 33 no 100.0 100.0 5.037 5.038 0.000 12 1 no 0.031 0 0
1 39 LYS QB 28 no 100.0 99.8 9.937 9.962 0.024 13 1 no 0.177 0 0
1 39 LYS QG 23 no 100.0 99.6 4.072 4.087 0.015 14 0 no 0.203 0 0
1 40 VAL QG 4 no 100.0 99.8 41.887 41.964 0.077 44 9 no 0.239 0 0
1 43 GLN QB 35 no 100.0 100.0 5.849 5.850 0.001 12 4 no 0.070 0 0
1 43 GLN QE 20 no 100.0 99.9 6.760 6.768 0.008 16 5 no 0.107 0 0
1 44 ASP QB 47 no 100.0 0.0 0.000 0.001 0.001 6 0 no 0.118 0 0
1 47 GLU QB 55 no 100.0 0.0 0.000 0.007 0.007 4 0 no 0.116 0 0
1 49 HIS QB 49 no 100.0 98.8 0.862 0.873 0.011 6 1 no 0.177 0 0
1 50 PHE QB 11 no 100.0 89.0 3.078 3.459 0.381 20 10 no 0.073 0 0
1 50 PHE QE 38 yes 100.0 100.0 61.756 61.758 0.003 11 3 no 0.073 0 0
1 52 VAL QG 5 no 100.0 99.5 17.245 17.324 0.079 30 7 no 0.461 0 0
1 54 MET QB 58 no 100.0 99.9 1.190 1.192 0.002 4 1 no 0.091 0 0
1 59 LYS QB 27 no 100.0 99.7 0.944 0.947 0.003 13 0 no 0.133 0 0
1 59 LYS QG 44 no 100.0 0.0 0.000 0.005 0.005 8 0 no 0.289 0 0
1 61 LEU QB 30 no 100.0 100.0 2.494 2.494 0.000 13 3 no 0.009 0 0
1 61 LEU QD 3 no 100.0 93.3 42.802 45.873 3.071 47 14 no 0.207 0 0
1 63 GLU QG 60 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 65 TYR QB 21 no 100.0 99.9 5.329 5.331 0.003 16 6 no 0.099 0 0
1 65 TYR QE 10 yes 100.0 100.0 36.158 36.163 0.004 20 6 no 0.099 0 0
1 66 CYS QB 41 no 100.0 0.0 0.000 0.004 0.004 10 0 no 0.110 0 0
1 67 GLN QG 54 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 69 GLN QE 34 no 100.0 100.0 2.254 2.255 0.000 12 2 no 0.038 0 0
1 71 VAL QG 46 no 100.0 0.0 0.000 0.005 0.005 6 0 no 0.159 0 0
1 74 ASN QB 42 no 100.0 99.7 3.614 3.627 0.012 10 2 no 0.191 0 0
1 74 ASN QD 22 no 100.0 99.8 1.076 1.078 0.002 15 2 no 0.097 0 0
1 75 SER QB 29 no 100.0 95.1 1.754 1.845 0.091 13 3 no 0.445 0 0
1 76 LEU QB 14 no 100.0 99.6 8.619 8.654 0.035 18 8 no 0.243 0 0
1 78 PHE QB 19 no 100.0 99.7 1.009 1.012 0.003 16 3 no 0.098 0 0
1 78 PHE QE 50 no 70.0 59.3 14.055 23.721 9.666 6 2 yes 4.385 70 71
1 79 LEU QB 15 no 100.0 100.0 3.488 3.488 0.000 17 5 no 0.049 0 0
1 79 LEU QD 25 no 100.0 0.0 0.000 0.007 0.007 14 4 no 0.248 0 0
1 80 PHE QB 6 no 100.0 99.9 5.090 5.095 0.005 28 4 no 0.107 0 0
1 81 GLU QB 36 no 100.0 100.0 4.576 4.577 0.001 12 5 no 0.083 0 0
1 81 GLU QG 59 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 82 GLY QA 43 no 100.0 99.9 1.324 1.325 0.001 10 3 no 0.085 0 0
1 83 GLN QB 31 no 100.0 97.7 2.922 2.990 0.068 13 4 no 0.289 0 0
1 83 GLN QE 17 no 100.0 99.9 3.158 3.161 0.003 17 8 no 0.108 0 0
1 88 ASN QB 45 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 89 HIS QB 8 no 100.0 99.9 4.453 4.459 0.006 21 4 no 0.145 0 0
1 92 LYS QB 24 no 100.0 99.5 5.259 5.286 0.027 14 1 no 0.224 0 0
1 93 GLU QB 7 no 100.0 99.8 6.415 6.428 0.013 24 2 no 0.160 0 0
1 94 LEU QD 2 no 100.0 99.6 24.004 24.091 0.086 58 13 no 0.408 0 0
1 97 GLU QB 48 no 100.0 99.4 0.471 0.474 0.003 6 1 no 0.176 0 0
1 98 GLU QB 13 no 100.0 99.9 4.900 4.906 0.006 18 3 no 0.109 0 0
1 100 ASP QB 18 no 100.0 100.0 1.883 1.883 0.001 16 1 no 0.113 0 0
1 103 GLU QG 40 no 100.0 0.0 0.000 0.002 0.002 10 0 no 0.106 0 0
1 104 VAL QG 1 no 100.0 87.4 71.538 81.862 10.323 61 15 yes 2.660 28 28
1 105 TYR QB 12 no 100.0 99.8 4.624 4.631 0.007 19 3 no 0.107 0 0
1 106 GLN QB 16 no 100.0 99.8 2.428 2.433 0.005 17 8 no 0.160 0 0
1 106 GLN QE 26 no 100.0 99.9 4.345 4.351 0.006 14 6 no 0.145 0 0
1 107 GLU QB 53 no 100.0 0.0 0.000 0.003 0.003 4 0 no 0.100 0 0
stop_
save_
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