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 |
|
|
470075 |
2aje   |
6727 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2aje
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 99
_Stereo_assign_list.Swap_count 6
_Stereo_assign_list.Swap_percentage 6.1
_Stereo_assign_list.Deassign_count 8
_Stereo_assign_list.Deassign_percentage 8.1
_Stereo_assign_list.Model_count 15
_Stereo_assign_list.Total_e_low_states 9.758
_Stereo_assign_list.Total_e_high_states 105.514
_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 10 ARG QB 93 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 11 ARG QB 44 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 11 ARG QG 92 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.002 0 0
1 13 ARG QB 91 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.006 0 0
1 13 ARG QG 90 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.061 0 0
1 16 PHE QB 89 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 16 PHE QD 43 no 86.7 84.0 17.086 20.329 3.243 4 0 yes 3.659 6 8
1 16 PHE QE 97 no 86.7 89.0 1.009 1.134 0.125 1 0 yes 1.095 1 2
1 17 SER QB 88 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 18 VAL QG 87 no 100.0 100.0 1.550 1.550 0.000 2 0 no 0.028 0 0
1 20 GLU QB 14 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.036 0 0
1 22 GLU QB 42 no 100.0 0.0 0.000 0.002 0.002 4 0 no 0.108 0 0
1 24 LEU QB 25 no 100.0 0.0 0.000 0.000 0.000 5 0 no 0.000 0 0
1 24 LEU QD 99 no 93.3 99.7 0.304 0.305 0.001 1 1 no 0.104 0 0
1 25 VAL QG 19 no 100.0 99.8 0.400 0.401 0.001 6 3 no 0.076 0 0
1 26 GLN QB 24 no 100.0 99.7 0.000 0.000 0.000 5 0 no 0.053 0 0
1 28 VAL QG 2 no 100.0 100.0 6.210 6.211 0.000 14 0 no 0.045 0 0
1 29 GLU QB 23 no 100.0 0.0 0.000 0.000 0.000 5 0 no 0.000 0 0
1 29 GLU QG 5 no 100.0 99.8 1.411 1.413 0.002 11 0 no 0.051 0 0
1 30 LYS QB 86 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 30 LYS QE 85 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.073 0 0
1 30 LYS QG 4 no 100.0 100.0 4.213 4.215 0.002 12 4 no 0.067 0 0
1 31 LEU QB 84 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 31 LEU QD 83 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 32 GLY QA 9 no 100.0 0.0 0.000 0.000 0.000 7 0 no 0.006 0 0
1 34 GLY QA 41 yes 100.0 100.0 0.483 0.483 0.000 4 0 no 0.030 0 0
1 35 ARG QB 40 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 35 ARG QG 82 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 37 ARG QB 22 no 20.0 100.0 0.005 0.005 0.000 5 0 no 0.000 0 0
1 37 ARG QD 81 no 0.0 0.0 0.000 0.003 0.003 2 0 no 0.075 0 0
1 37 ARG QG 80 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 39 VAL QG 79 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 40 LYS QB 39 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.042 0 0
1 41 LEU QB 78 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 44 PHE QB 38 no 100.0 0.0 0.000 0.002 0.002 4 0 no 0.075 0 0
1 44 PHE QD 96 yes 100.0 100.0 0.645 0.645 0.000 1 0 no 0.061 0 0
1 45 GLU QB 21 no 100.0 99.8 0.694 0.695 0.001 5 0 no 0.041 0 0
1 45 GLU QG 77 no 20.0 72.3 0.689 0.952 0.264 2 0 no 0.803 0 6
1 46 ASP QB 76 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 48 ASP QB 75 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 50 ARG QB 74 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 52 TYR QB 17 no 100.0 99.9 0.229 0.229 0.000 6 2 no 0.032 0 0
1 52 TYR QD 6 no 100.0 99.9 11.350 11.361 0.011 8 1 no 0.109 0 0
1 52 TYR QE 27 no 100.0 100.0 5.005 5.005 0.000 5 1 no 0.022 0 0
1 53 VAL QG 7 yes 100.0 24.8 0.244 0.985 0.741 8 4 yes 1.354 5 9
1 54 ASP QB 37 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 55 LEU QB 13 no 46.7 77.2 0.005 0.006 0.001 6 0 no 0.057 0 0
1 55 LEU QD 12 no 40.0 41.3 0.340 0.823 0.484 6 0 yes 1.936 4 7
1 56 LYS QB 26 no 100.0 0.0 0.000 0.000 0.000 5 1 no 0.000 0 0
1 56 LYS QD 73 no 73.3 57.4 0.391 0.681 0.290 2 0 yes 1.115 2 4
1 57 ASP QB 72 no 100.0 0.0 0.000 0.002 0.002 2 0 no 0.068 0 0
1 58 LYS QB 36 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.024 0 0
1 59 TRP QB 20 no 100.0 100.0 0.518 0.518 0.000 5 0 no 0.000 0 0
1 60 LYS QB 48 no 93.3 99.8 0.073 0.074 0.000 3 0 no 0.043 0 0
1 60 LYS QE 18 no 66.7 68.1 0.243 0.357 0.114 6 3 no 0.115 0 0
1 60 LYS QG 51 no 6.7 24.0 0.121 0.502 0.382 3 3 no 0.830 0 1
1 62 LEU QB 15 no 60.0 100.0 0.114 0.114 0.000 6 1 no 0.000 0 0
1 62 LEU QD 28 no 100.0 95.8 0.001 0.001 0.000 5 3 no 0.104 0 0
1 63 VAL QG 1 no 100.0 100.0 0.158 0.158 0.000 14 0 no 0.000 0 0
1 64 HIS QB 71 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 67 LYS QB 35 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.022 0 0
1 70 PRO QG 50 no 100.0 100.0 0.940 0.941 0.000 3 1 no 0.034 0 0
1 71 GLN QB 70 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 71 GLN QG 69 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 72 GLN QB 68 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 73 ARG QB 67 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 74 ARG QB 66 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 75 GLY QA 65 yes 80.0 74.1 0.178 0.241 0.062 2 0 no 0.767 0 2
1 77 PRO QB 64 no 100.0 99.2 0.517 0.521 0.004 2 0 no 0.078 0 0
1 79 PRO QB 49 no 100.0 100.0 1.044 1.044 0.000 3 1 no 0.061 0 0
1 80 GLN QB 34 no 100.0 0.0 0.000 0.005 0.005 4 0 no 0.153 0 0
1 81 GLU QB 63 no 100.0 0.0 0.000 0.002 0.002 2 0 no 0.145 0 0
1 81 GLU QG 62 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 82 LEU QB 3 no 53.3 21.6 0.158 0.730 0.572 12 4 yes 1.284 3 16
1 82 LEU QD 95 no 100.0 100.0 0.046 0.046 0.000 2 2 no 0.830 0 1
1 83 LEU QB 33 no 100.0 100.0 0.014 0.014 0.000 4 0 no 0.272 0 0
1 83 LEU QD 98 no 100.0 100.0 1.473 1.473 0.000 1 1 no 0.000 0 0
1 84 ASN QB 11 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.013 0 0
1 85 ARG QB 61 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 85 ARG QG 47 no 46.7 100.0 0.015 0.015 0.000 3 0 no 0.000 0 0
1 86 VAL QG 16 no 93.3 99.5 1.402 1.410 0.008 6 2 no 0.333 0 0
1 87 LEU QB 60 no 100.0 100.0 0.025 0.025 0.000 2 0 no 0.349 0 0
1 87 LEU QD 94 no 66.7 46.7 0.649 1.390 0.741 2 2 no 0.602 0 4
1 88 ASN QB 32 no 100.0 0.0 0.000 0.003 0.003 4 0 no 0.082 0 0
1 90 HIS QB 31 no 100.0 100.0 0.016 0.016 0.000 4 0 no 0.000 0 0
1 91 GLY QA 46 no 20.0 100.0 0.002 0.002 0.000 3 0 no 0.000 0 0
1 92 TYR QB 30 no 100.0 100.0 0.692 0.692 0.000 4 0 no 0.000 0 0
1 92 TYR QD 10 yes 93.3 92.3 17.796 19.274 1.478 6 0 yes 3.473 4 4
1 92 TYR QE 59 yes 93.3 92.6 15.177 16.386 1.210 2 0 yes 3.829 2 2
1 93 TRP QB 8 no 100.0 100.0 2.121 2.122 0.001 7 0 no 0.042 0 0
1 95 GLN QB 58 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 96 GLN QB 57 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 97 GLN QB 56 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 98 MET QB 55 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 99 GLN QB 54 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 101 LEU QB 53 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 102 GLN QB 29 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.006 0 0
1 102 GLN QG 52 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 105 VAL QG 45 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.013 0 0
stop_
save_
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