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 |
|
|
426456 |
2h80   |
7151 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2h80
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 78
_Stereo_assign_list.Swap_count 0
_Stereo_assign_list.Swap_percentage 0.0
_Stereo_assign_list.Deassign_count 2
_Stereo_assign_list.Deassign_percentage 2.6
_Stereo_assign_list.Model_count 20
_Stereo_assign_list.Total_e_low_states 2.695
_Stereo_assign_list.Total_e_high_states 39.217
_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 11 LEU QB 64 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.010 0 0
1 12 VAL QG 77 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 13 PRO QD 76 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 14 ARG QB 63 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 16 SER QB 62 no 100.0 0.0 0.000 0.021 0.021 4 0 no 0.342 0 0
1 17 GLN QG 75 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.060 0 0
1 18 GLU QG 74 no 0.0 0.0 0.000 0.001 0.001 2 0 no 0.080 0 0
1 19 ILE QG 38 no 100.0 0.0 0.000 0.006 0.006 6 0 no 0.230 0 0
1 20 GLU QB 37 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.029 0 0
1 20 GLU QG 73 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.159 0 0
1 23 GLU QG 61 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 25 CYS QB 60 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 26 ASP QB 36 no 0.0 0.0 0.000 0.011 0.011 6 0 no 0.294 0 0
1 27 TRP QB 17 no 100.0 100.0 1.886 1.886 0.000 9 0 no 0.059 0 0
1 28 LEU QB 35 no 100.0 0.0 0.000 0.004 0.004 6 0 no 0.244 0 0
1 28 LEU QD 2 no 100.0 0.0 0.000 0.045 0.045 18 8 no 0.501 0 1
1 33 PHE QB 16 no 100.0 99.3 1.156 1.165 0.008 9 0 no 0.292 0 0
1 34 PRO QD 23 no 100.0 98.4 1.663 1.689 0.027 8 0 no 0.272 0 0
1 35 GLN QB 59 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 35 GLN QG 58 no 100.0 0.0 0.000 0.002 0.002 4 0 no 0.182 0 0
1 36 TYR QB 28 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
1 38 GLN QB 7 no 100.0 98.2 3.495 3.559 0.064 12 4 no 0.354 0 0
1 38 GLN QE 39 no 100.0 99.9 0.378 0.378 0.000 6 4 no 0.065 0 0
1 38 GLN QG 34 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 39 LEU QB 5 no 100.0 0.0 0.000 0.004 0.004 14 4 no 0.243 0 0
1 39 LEU QD 27 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.017 0 0
1 40 TYR QB 57 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 41 GLU QB 56 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 41 GLU QG 33 no 100.0 0.0 0.000 0.002 0.002 6 0 no 0.210 0 0
1 42 ASP QB 15 no 100.0 0.0 0.000 0.363 0.363 10 4 no 0.288 0 0
1 43 SER QB 55 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 44 GLN QB 54 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.037 0 0
1 44 GLN QG 14 no 100.0 0.0 0.000 0.478 0.478 10 4 yes 1.584 3 7
1 45 PHE QB 9 no 100.0 99.1 3.467 3.499 0.032 10 0 no 0.276 0 0
1 46 PRO QB 53 no 100.0 97.7 2.338 2.393 0.055 4 0 no 0.407 0 0
1 46 PRO QD 72 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 47 ILE QG 71 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 48 ASN QB 52 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.044 0 0
1 48 ASN QD 70 no 100.0 0.0 0.000 0.073 0.073 2 0 no 0.502 0 1
1 49 ILE QG 6 no 100.0 76.5 1.950 2.549 0.600 12 4 yes 1.151 1 15
1 50 VAL QG 32 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.005 0 0
1 52 VAL QG 8 no 0.0 0.0 0.000 0.006 0.006 10 0 no 0.166 0 0
1 53 LYS QG 24 no 100.0 0.0 0.000 0.000 0.000 8 2 no 0.000 0 0
1 54 ASN QB 51 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 55 ASP QB 50 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.085 0 0
1 57 ASP QB 69 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.096 0 0
1 59 LEU QB 49 no 100.0 0.0 0.000 0.012 0.012 4 0 no 0.331 0 0
1 59 LEU QD 68 no 100.0 0.0 0.000 0.012 0.012 2 0 no 0.275 0 0
1 60 GLU QB 31 no 100.0 0.0 0.000 0.039 0.039 6 0 no 0.581 0 2
1 62 ASP QB 48 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 63 LEU QB 26 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
1 63 LEU QD 13 no 100.0 0.0 0.000 0.002 0.002 10 4 no 0.155 0 0
1 64 VAL QG 1 no 100.0 99.8 10.463 10.480 0.018 18 2 no 0.559 0 1
1 65 GLU QG 47 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.105 0 0
1 66 PRO QB 29 no 100.0 93.8 2.729 2.908 0.179 7 0 no 0.476 0 0
1 66 PRO QD 22 no 100.0 0.0 0.000 0.138 0.138 8 0 no 0.559 0 2
1 66 PRO QG 67 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 67 LEU QB 12 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.000 0 0
1 67 LEU QD 11 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.048 0 0
1 68 CYS QB 30 no 100.0 0.0 0.000 0.021 0.021 6 0 no 0.603 0 1
1 69 ARG QB 18 no 100.0 97.1 1.905 1.963 0.058 9 2 no 0.640 0 2
1 69 ARG QD 78 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 69 ARG QG 46 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.073 0 0
1 70 ARG QB 45 no 100.0 99.4 2.950 2.969 0.018 4 0 no 0.300 0 0
1 70 ARG QD 21 no 100.0 0.0 0.000 0.022 0.022 8 0 no 0.337 0 0
1 70 ARG QG 40 no 100.0 98.8 1.185 1.200 0.015 5 0 no 0.311 0 0
1 71 LEU QB 44 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 71 LEU QD 25 no 100.0 0.0 0.000 0.021 0.021 8 4 no 0.469 0 0
1 72 ASN QB 20 no 100.0 99.8 0.957 0.959 0.002 8 0 no 0.126 0 0
1 74 LEU QB 4 no 100.0 0.0 0.000 0.001 0.001 14 4 no 0.158 0 0
1 74 LEU QD 3 no 100.0 0.0 0.000 0.007 0.007 14 4 no 0.197 0 0
1 75 ASN QB 43 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.039 0 0
1 75 ASN QD 10 no 95.0 0.0 0.000 0.320 0.320 10 4 no 0.365 0 0
1 76 LYS QB 19 no 100.0 0.0 0.000 0.004 0.004 8 0 no 0.225 0 0
1 76 LYS QG 42 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 80 MET QB 41 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 80 MET QG 66 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 81 LYS QB 65 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
stop_
save_
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