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 |
|
|
484917 |
2jtt   |
15418 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2jtt
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 98
_Stereo_assign_list.Swap_count 0
_Stereo_assign_list.Swap_percentage 0.0
_Stereo_assign_list.Deassign_count 9
_Stereo_assign_list.Deassign_percentage 9.2
_Stereo_assign_list.Model_count 20
_Stereo_assign_list.Total_e_low_states 6.128
_Stereo_assign_list.Total_e_high_states 143.183
_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 5 LEU QD 12 no 100.0 100.0 6.382 6.385 0.003 36 7 no 0.057 0 0
1 6 ASP QB 86 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 11 LEU QD 4 no 100.0 100.0 5.636 5.637 0.001 45 4 no 0.038 0 0
1 19 TYR QB 54 no 20.0 93.0 0.001 0.001 0.000 9 6 no 0.023 0 0
1 22 LYS QB 52 no 55.0 100.0 0.292 0.292 0.000 9 0 no 0.024 0 0
1 27 HIS QB 98 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 29 LEU QD 10 no 95.0 92.2 2.835 3.074 0.239 40 8 no 0.669 0 9
1 34 LEU QD 16 no 100.0 100.0 8.769 8.770 0.002 32 4 no 0.080 0 0
1 36 GLU QB 34 no 90.0 61.6 1.089 1.768 0.679 12 0 yes 1.795 5 10
1 37 LEU QD 8 no 100.0 91.1 7.131 7.828 0.697 43 10 yes 1.105 1 18
1 39 GLN QB 85 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 40 LYS QB 58 no 100.0 0.0 0.000 0.002 0.002 8 0 no 0.085 0 0
1 42 LEU QB 97 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 47 LYS QB 51 no 100.0 0.0 0.000 0.004 0.004 9 0 no 0.167 0 0
1 48 LEU QD 42 no 30.0 99.9 0.082 0.082 0.000 10 0 no 0.045 0 0
1 49 GLN QB 84 no 50.0 100.0 0.159 0.159 0.000 4 0 no 0.000 0 0
1 54 VAL QG 20 no 100.0 100.0 8.637 8.638 0.001 23 1 no 0.048 0 0
1 56 LEU QD 18 no 100.0 81.5 3.682 4.515 0.834 30 8 yes 1.184 6 26
1 58 ASP QB 96 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 59 ASP QB 46 no 50.0 100.0 0.114 0.114 0.000 10 2 no 0.005 0 0
1 60 LEU QD 6 no 100.0 96.6 3.351 3.468 0.117 44 18 no 0.867 0 2
1 65 ASP QB 95 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 77 LEU QD 2 no 100.0 100.0 7.616 7.619 0.003 46 11 no 0.070 0 0
1 80 LEU QB 28 no 90.0 99.9 0.264 0.264 0.000 15 6 no 0.035 0 0
1 80 LEU QD 14 no 100.0 82.1 1.394 1.699 0.305 34 9 yes 1.125 1 8
1 88 LEU QD 24 no 55.0 56.0 0.371 0.662 0.291 16 0 yes 1.155 1 8
2 5 LEU QD 11 no 100.0 99.9 6.706 6.709 0.003 36 7 no 0.061 0 0
2 6 ASP QB 83 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
2 11 LEU QD 3 no 100.0 100.0 5.165 5.166 0.001 45 4 no 0.039 0 0
2 19 TYR QB 53 no 30.0 91.5 0.003 0.003 0.000 9 6 no 0.049 0 0
2 22 LYS QB 50 no 70.0 100.0 0.479 0.479 0.000 9 0 no 0.021 0 0
2 27 HIS QB 94 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 29 LEU QD 9 no 100.0 89.9 2.842 3.162 0.320 40 8 yes 0.797 0 11
2 34 LEU QD 15 no 100.0 100.0 8.929 8.930 0.001 32 4 no 0.092 0 0
2 36 GLU QB 33 no 90.0 62.4 1.021 1.634 0.614 12 0 yes 1.506 6 10
2 37 LEU QD 7 no 100.0 89.5 7.124 7.959 0.836 43 10 yes 0.838 0 32
2 39 GLN QB 82 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.016 0 0
2 40 LYS QB 57 no 100.0 0.0 0.000 0.001 0.001 8 0 no 0.090 0 0
2 42 LEU QB 93 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 47 LYS QB 49 no 100.0 0.0 0.000 0.003 0.003 9 0 no 0.144 0 0
2 48 LEU QD 41 no 25.0 98.8 0.036 0.036 0.000 10 0 no 0.065 0 0
2 49 GLN QB 81 no 45.0 99.7 0.109 0.109 0.000 4 0 no 0.085 0 0
2 54 VAL QG 19 no 100.0 100.0 8.561 8.562 0.001 23 1 no 0.050 0 0
2 56 LEU QD 17 no 100.0 82.5 3.526 4.273 0.746 30 8 yes 1.052 3 26
2 58 ASP QB 92 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 59 ASP QB 45 no 55.0 99.8 0.054 0.054 0.000 10 2 no 0.007 0 0
2 60 LEU QD 5 no 100.0 99.1 3.586 3.619 0.033 44 18 no 0.579 0 1
2 65 ASP QB 91 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 77 LEU QD 1 no 100.0 100.0 7.403 7.405 0.002 46 11 no 0.075 0 0
2 80 LEU QB 27 no 100.0 99.8 0.208 0.208 0.000 15 6 no 0.048 0 0
2 80 LEU QD 13 no 100.0 88.6 1.135 1.281 0.146 34 9 no 0.980 0 3
2 88 LEU QD 23 no 70.0 64.9 0.319 0.491 0.172 16 0 no 0.902 0 5
3 8 LEU QD 30 no 100.0 100.0 0.802 0.802 0.000 14 2 no 0.023 0 0
3 9 MET QB 68 no 75.0 97.8 0.108 0.110 0.002 7 4 no 0.091 0 0
3 9 MET QG 62 no 5.0 99.8 0.016 0.016 0.000 8 4 no 0.023 0 0
3 10 ASN QB 44 no 95.0 99.7 0.268 0.268 0.001 10 2 no 0.119 0 0
3 11 VAL QG 22 no 100.0 100.0 1.648 1.648 0.000 22 6 no 0.018 0 0
3 12 LEU QB 66 no 75.0 42.1 0.003 0.006 0.004 7 3 no 0.112 0 0
3 12 LEU QD 26 no 100.0 100.0 3.246 3.247 0.000 16 1 no 0.052 0 0
3 13 LYS QG 70 no 90.0 99.8 0.429 0.430 0.001 6 0 no 0.133 0 0
3 14 LYS QG 60 no 95.0 99.9 0.270 0.271 0.000 8 2 no 0.084 0 0
3 15 ILE QG 32 no 35.0 95.8 0.024 0.026 0.001 12 0 no 0.093 0 0
3 16 TYR QB 40 no 100.0 98.8 0.670 0.678 0.008 10 0 no 0.103 0 0
3 17 GLU QG 80 no 65.0 99.5 0.232 0.233 0.001 5 0 no 0.094 0 0
3 22 ASP QB 79 no 100.0 99.8 1.425 1.428 0.003 5 0 no 0.108 0 0
3 23 MET QG 78 no 100.0 0.0 0.000 0.000 0.000 5 0 no 0.000 0 0
3 24 LYS QG 48 no 85.0 100.0 0.470 0.470 0.000 9 0 no 0.036 0 0
3 25 ARG QG 56 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
3 27 ILE QG 39 no 65.0 99.9 0.416 0.416 0.000 10 0 no 0.059 0 0
3 28 ASN QB 90 no 15.0 99.9 0.030 0.031 0.000 2 0 no 0.024 0 0
3 29 LYS QG 64 no 45.0 99.9 0.272 0.272 0.000 7 0 no 0.072 0 0
3 32 VAL QG 36 no 100.0 100.0 0.003 0.003 0.000 12 2 no 0.114 0 0
3 33 GLU QB 72 no 60.0 97.4 0.372 0.382 0.010 6 1 no 0.152 0 0
3 33 GLU QG 88 no 60.0 99.9 0.260 0.260 0.000 4 1 no 0.057 0 0
3 35 ARG QB 77 no 100.0 0.0 0.000 0.000 0.000 5 0 no 0.000 0 0
4 8 LEU QD 29 no 95.0 100.0 0.532 0.533 0.000 14 2 no 0.050 0 0
4 9 MET QB 67 no 45.0 92.9 0.070 0.076 0.005 7 4 no 0.099 0 0
4 9 MET QG 61 no 20.0 99.9 0.039 0.039 0.000 8 4 no 0.017 0 0
4 10 ASN QB 43 no 100.0 100.0 0.186 0.186 0.000 10 2 no 0.009 0 0
4 11 VAL QG 21 no 100.0 100.0 1.766 1.766 0.000 22 6 no 0.040 0 0
4 12 LEU QB 65 no 60.0 7.4 0.000 0.006 0.005 7 3 no 0.096 0 0
4 12 LEU QD 25 no 100.0 100.0 3.317 3.318 0.001 16 1 no 0.050 0 0
4 13 LYS QG 69 no 85.0 100.0 0.358 0.358 0.000 6 0 no 0.014 0 0
4 14 LYS QG 59 no 100.0 100.0 0.322 0.322 0.000 8 2 no 0.000 0 0
4 15 ILE QG 31 no 65.0 99.3 0.020 0.020 0.000 12 0 no 0.037 0 0
4 16 TYR QB 38 no 100.0 98.6 0.650 0.659 0.009 10 0 no 0.110 0 0
4 17 GLU QG 76 no 70.0 99.0 0.189 0.190 0.002 5 0 no 0.104 0 0
4 22 ASP QB 75 no 100.0 99.6 1.305 1.310 0.005 5 0 no 0.122 0 0
4 23 MET QG 74 no 100.0 0.0 0.000 0.000 0.000 5 0 no 0.000 0 0
4 24 LYS QG 47 no 80.0 100.0 0.413 0.414 0.000 9 0 no 0.062 0 0
4 25 ARG QG 55 no 10.0 100.0 0.005 0.005 0.000 8 0 no 0.000 0 0
4 27 ILE QG 37 no 55.0 100.0 0.539 0.539 0.000 10 0 no 0.037 0 0
4 28 ASN QB 89 no 20.0 100.0 0.263 0.263 0.000 2 0 no 0.020 0 0
4 29 LYS QG 63 no 45.0 99.9 0.321 0.321 0.000 7 0 no 0.033 0 0
4 32 VAL QG 35 no 100.0 100.0 0.005 0.005 0.000 12 2 no 0.164 0 0
4 33 GLU QB 71 no 65.0 98.3 0.567 0.577 0.010 6 1 no 0.166 0 0
4 33 GLU QG 87 no 55.0 99.7 0.214 0.214 0.001 4 1 no 0.084 0 0
4 35 ARG QB 73 no 100.0 0.0 0.000 0.000 0.000 5 0 no 0.000 0 0
stop_
save_
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