NMR Restraints Grid
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NMR Restraints Grid |
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Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | in_recoord | stage | program | type | subtype | subsubtype |
|
|
379779 |
1i42   |
5155 | cing | recoord | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_1i42
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 64
_Stereo_assign_list.Swap_count 1
_Stereo_assign_list.Swap_percentage 1.6
_Stereo_assign_list.Deassign_count 9
_Stereo_assign_list.Deassign_percentage 14.1
_Stereo_assign_list.Model_count 10
_Stereo_assign_list.Total_e_low_states 81.369
_Stereo_assign_list.Total_e_high_states 124.422
_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 3 SER QB 53 no 70.0 99.3 0.028 0.028 0.000 2 0 no 0.044 0 0
1 7 LEU QD 27 no 100.0 100.0 4.707 4.709 0.002 5 0 no 0.078 0 0
1 8 ILE QG 52 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 9 ASN QB 25 no 100.0 0.0 0.000 0.001 0.001 6 0 no 0.075 0 0
1 9 ASN QD 42 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.070 0 0
1 10 GLU QB 26 no 70.0 98.6 0.034 0.034 0.000 5 0 no 0.053 0 0
1 13 PRO QB 51 no 100.0 0.0 0.000 0.376 0.376 2 0 yes 0.808 0 7
1 13 PRO QD 41 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 16 ASN QB 24 no 100.0 0.0 0.000 0.001 0.001 6 0 no 0.049 0 0
1 18 GLN QB 40 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.042 0 0
1 20 ARG QB 39 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 20 ARG QG 46 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 21 LEU QB 4 no 90.0 76.1 0.028 0.037 0.009 12 0 no 0.177 0 0
1 21 LEU QD 64 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 23 ASP QB 23 no 100.0 0.0 0.000 0.007 0.007 6 0 no 0.197 0 0
1 26 ARG QD 63 no 80.0 100.0 0.151 0.151 0.000 1 0 no 0.014 0 0
1 26 ARG QG 38 no 40.0 99.5 0.015 0.015 0.000 4 0 no 0.028 0 0
1 28 VAL QG 37 no 0.0 0.0 0.000 0.005 0.005 4 0 no 0.121 0 0
1 32 ASN QB 7 no 100.0 0.0 0.000 0.443 0.443 10 2 yes 0.772 0 6
1 33 HIS QB 6 no 0.0 0.0 0.000 0.280 0.280 10 0 no 0.834 0 4
1 34 SER QB 11 no 100.0 0.0 0.000 0.001 0.001 8 0 no 0.039 0 0
1 35 HIS QB 5 no 50.0 4.2 0.002 0.058 0.056 10 0 no 0.268 0 0
1 36 ARG QB 3 no 90.0 1.7 0.424 24.791 24.367 13 2 yes 2.942 20 20
1 36 ARG QG 17 no 100.0 98.8 0.385 0.389 0.005 7 1 no 0.068 0 0
1 37 ILE QG 13 no 100.0 100.0 1.195 1.195 0.000 8 2 no 0.018 0 0
1 39 ASP QB 36 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.021 0 0
1 41 ARG QG 35 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.027 0 0
1 42 LEU QD 62 no 40.0 82.4 0.114 0.138 0.024 1 0 no 0.360 0 0
1 43 PHE QB 10 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.034 0 0
1 45 VAL QG 61 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 46 ASP QB 15 no 100.0 0.0 0.000 0.000 0.000 7 0 no 0.001 0 0
1 48 ARG QB 50 no 100.0 0.0 0.000 0.006 0.006 2 0 no 0.138 0 0
1 48 ARG QD 22 no 100.0 0.0 0.000 0.001 0.001 6 0 no 0.051 0 0
1 49 PRO QD 44 no 70.0 84.9 0.024 0.028 0.004 4 2 no 0.171 0 0
1 49 PRO QG 56 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 51 MET QG 34 no 70.0 23.6 0.000 0.002 0.001 4 0 no 0.081 0 0
1 56 PHE QB 8 no 100.0 0.0 0.000 0.000 0.000 9 0 no 0.000 0 0
1 57 VAL QG 21 yes 80.0 26.2 1.662 6.348 4.686 6 0 yes 2.702 10 10
1 58 LEU QB 20 no 100.0 100.0 0.004 0.004 0.000 6 0 no 0.171 0 0
1 59 MET QB 49 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 62 PHE QB 14 no 100.0 0.0 0.000 0.009 0.009 7 0 no 0.114 0 0
1 63 PRO QB 55 no 100.0 100.0 0.282 0.282 0.000 2 2 no 0.016 0 0
1 63 PRO QD 28 no 100.0 100.0 0.187 0.187 0.000 5 4 no 0.016 0 0
1 63 PRO QG 54 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 65 LYS QB 33 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 67 LEU QB 19 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 67 LEU QD 60 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 69 ASP QB 18 no 100.0 0.0 0.000 0.001 0.001 6 0 no 0.062 0 0
1 70 GLU QB 45 no 50.0 5.9 1.287 21.671 20.383 3 0 yes 6.503 10 10
1 72 GLN QB 32 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.087 0 0
1 72 GLN QG 48 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 74 LEU QB 12 no 90.0 0.9 0.013 1.402 1.389 8 1 yes 1.506 6 9
1 74 LEU QD 2 no 100.0 92.8 13.488 14.533 1.045 27 7 yes 1.088 1 16
1 75 LYS QB 43 no 20.0 99.9 0.049 0.049 0.000 4 1 no 0.018 0 0
1 75 LYS QG 47 no 90.0 95.2 0.111 0.116 0.006 2 0 no 0.108 0 0
1 76 GLU QB 31 no 90.0 89.4 0.009 0.010 0.001 4 0 no 0.077 0 0
1 76 GLU QG 59 no 40.0 11.9 0.000 0.000 0.000 1 0 no 0.035 0 0
1 78 ASN QB 30 no 100.0 99.9 0.108 0.108 0.000 4 0 no 0.031 0 0
1 80 LEU QD 1 no 70.0 33.2 13.245 39.905 26.660 27 4 yes 5.418 28 29
1 81 ASN QB 16 no 80.0 99.3 0.067 0.067 0.000 7 1 no 0.054 0 0
1 83 VAL QG 9 no 100.0 100.0 4.592 4.592 0.000 9 1 no 0.011 0 0
1 85 VAL QG 58 no 50.0 100.0 0.075 0.075 0.000 1 0 no 0.000 0 0
1 87 ARG QB 29 no 100.0 0.0 0.000 1.596 1.596 4 0 yes 1.182 8 18
1 88 LEU QD 57 no 70.0 99.8 0.767 0.768 0.001 1 0 no 0.090 0 0
stop_
save_
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