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 |
|
|
429999 |
2jnh   |
15111 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2jnh
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 59
_Stereo_assign_list.Swap_count 14
_Stereo_assign_list.Swap_percentage 23.7
_Stereo_assign_list.Deassign_count 9
_Stereo_assign_list.Deassign_percentage 15.3
_Stereo_assign_list.Model_count 15
_Stereo_assign_list.Total_e_low_states 10.101
_Stereo_assign_list.Total_e_high_states 70.837
_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 4 LEU QB 24 no 46.7 47.9 0.248 0.518 0.270 8 4 no 0.923 0 7
1 4 LEU QD 36 no 20.0 19.8 0.000 0.002 0.002 6 5 no 0.160 0 0
1 5 GLU QB 41 no 20.0 100.0 0.000 0.000 0.000 5 3 no 0.000 0 0
1 5 GLU QG 51 no 100.0 100.0 0.928 0.928 0.000 4 2 no 0.005 0 0
1 6 ASN QB 26 no 20.0 99.2 0.011 0.011 0.000 7 1 no 0.029 0 0
1 7 VAL QG 30 no 73.3 82.0 2.200 2.682 0.482 7 3 no 0.755 0 3
1 8 ASP QB 38 no 86.7 99.4 0.082 0.083 0.000 5 0 no 0.444 0 0
1 10 LYS QB 6 no 100.0 87.6 2.525 2.881 0.356 14 9 yes 1.380 1 12
1 10 LYS QD 22 no 40.0 38.8 0.366 0.943 0.577 9 7 no 0.130 0 0
1 10 LYS QE 18 no 66.7 23.4 0.333 1.421 1.089 11 7 yes 1.608 4 19
1 10 LYS QG 19 no 100.0 95.5 1.527 1.598 0.071 10 7 no 0.048 0 0
1 11 ILE QG 15 yes 100.0 99.9 1.466 1.468 0.002 11 2 no 0.024 0 0
1 13 LYS QB 23 no 100.0 99.5 0.325 0.326 0.002 8 4 no 0.057 0 0
1 13 LYS QD 42 no 80.0 68.2 0.209 0.307 0.097 5 4 no 0.664 0 3
1 13 LYS QE 37 yes 86.7 31.2 0.209 0.671 0.462 6 6 no 0.981 0 5
1 13 LYS QG 25 no 100.0 80.3 3.823 4.763 0.940 8 7 yes 1.451 2 7
1 14 LEU QB 8 yes 86.7 90.1 0.489 0.543 0.054 13 3 no 0.736 0 1
1 14 LEU QD 3 no 100.0 92.3 5.875 6.361 0.487 21 7 no 0.135 0 0
1 15 MET QB 12 yes 100.0 100.0 0.630 0.630 0.000 12 4 no 0.000 0 0
1 15 MET QG 17 no 100.0 0.0 0.000 0.000 0.000 11 5 no 0.000 0 0
1 16 GLY QA 57 no 100.0 99.5 1.052 1.058 0.005 2 0 no 0.084 0 0
1 17 GLU QB 29 yes 100.0 100.0 0.963 0.963 0.000 7 3 no 0.000 0 0
1 17 GLU QG 27 yes 100.0 99.3 0.661 0.666 0.004 7 2 no 0.079 0 0
1 18 GLY QA 45 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 19 TYR QB 9 no 100.0 100.0 1.102 1.102 0.000 13 4 no 0.029 0 0
1 21 PHE QB 33 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 22 GLU QB 28 no 40.0 5.7 0.030 0.524 0.494 7 3 yes 1.111 5 6
1 22 GLU QG 40 no 73.3 84.1 0.083 0.098 0.016 5 3 no 0.142 0 0
1 23 GLU QG 44 yes 100.0 99.6 1.472 1.478 0.006 4 0 no 0.091 0 0
1 24 VAL QG 1 no 100.0 100.0 9.968 9.968 0.000 27 9 no 0.026 0 0
1 25 LYS QB 11 no 100.0 99.2 0.702 0.708 0.006 12 4 no 0.087 0 0
1 25 LYS QD 10 no 93.3 98.9 0.295 0.298 0.003 13 8 no 0.199 0 0
1 25 LYS QE 7 no 100.0 0.0 0.000 0.000 0.000 14 10 no 0.000 0 0
1 25 LYS QG 14 no 100.0 99.5 1.087 1.092 0.005 12 10 no 0.087 0 0
1 26 ARG QB 50 yes 86.7 30.0 0.243 0.810 0.567 4 2 yes 1.290 5 6
1 26 ARG QD 56 no 73.3 16.7 0.125 0.749 0.624 3 2 no 0.920 0 6
1 26 ARG QG 39 no 86.7 76.8 0.488 0.636 0.148 5 2 no 0.860 0 4
1 28 LEU QB 16 yes 100.0 99.9 3.057 3.061 0.004 11 4 no 0.100 0 0
1 28 LEU QD 2 no 86.7 79.3 1.253 1.580 0.328 23 9 no 0.026 0 0
1 29 GLU QB 43 no 53.3 27.5 0.003 0.011 0.008 4 0 no 0.144 0 0
1 30 ILE QG 32 yes 100.0 99.9 1.451 1.453 0.001 6 0 no 0.060 0 0
1 32 GLN QB 48 no 80.0 91.6 0.227 0.248 0.021 4 1 no 0.327 0 0
1 32 GLN QG 47 yes 80.0 99.3 0.247 0.249 0.002 4 1 no 0.093 0 0
1 33 ASN QB 21 no 80.0 15.3 0.071 0.467 0.395 9 5 yes 1.433 4 4
1 34 ASN QB 5 yes 100.0 89.5 0.103 0.115 0.012 14 3 no 0.074 0 0
1 35 VAL QG 4 no 93.3 91.2 6.890 7.552 0.662 15 8 yes 1.316 1 2
1 36 GLU QB 46 no 80.0 96.2 0.132 0.137 0.005 4 1 no 0.083 0 0
1 36 GLU QG 55 no 6.7 100.0 0.023 0.023 0.000 3 2 no 0.000 0 0
1 37 VAL QG 35 no 80.0 99.4 0.004 0.004 0.000 6 2 no 0.019 0 0
1 39 ARG QB 34 no 93.3 99.3 2.793 2.813 0.020 6 2 no 0.377 0 0
1 39 ARG QD 52 no 100.0 99.2 1.602 1.614 0.013 4 3 no 0.377 0 0
1 39 ARG QG 31 yes 100.0 86.4 0.750 0.867 0.118 7 4 no 0.082 0 0
1 40 SER QB 59 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 42 LEU QB 20 no 100.0 99.5 0.435 0.437 0.002 9 2 no 0.099 0 0
1 42 LEU QD 13 no 100.0 96.9 0.415 0.429 0.013 12 7 no 0.167 0 0
1 43 ARG QB 49 no 80.0 63.5 1.047 1.650 0.602 4 2 yes 1.277 6 7
1 43 ARG QD 54 no 66.7 36.8 0.587 1.593 1.006 3 2 yes 1.157 4 11
1 43 ARG QG 53 yes 80.0 51.8 0.129 0.248 0.120 3 2 no 0.650 0 5
1 44 GLU QB 58 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
stop_
save_
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