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 |
|
|
389070 |
1nee   |
5312 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_1nee
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 75
_Stereo_assign_list.Swap_count 6
_Stereo_assign_list.Swap_percentage 8.0
_Stereo_assign_list.Deassign_count 9
_Stereo_assign_list.Deassign_percentage 12.0
_Stereo_assign_list.Model_count 20
_Stereo_assign_list.Total_e_low_states 183.723
_Stereo_assign_list.Total_e_high_states 239.449
_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 34 TYR QB 58 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 35 SER QB 10 no 35.0 100.0 0.051 0.051 0.000 7 0 no 0.003 0 0
1 36 VAL QG 4 yes 100.0 99.6 2.087 2.096 0.009 12 2 no 0.202 0 0
1 38 GLN QB 74 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 39 GLY QA 17 no 100.0 0.0 0.000 0.000 0.000 5 0 no 0.000 0 0
1 40 ASN QB 16 no 100.0 0.0 0.000 0.000 0.000 5 0 no 0.000 0 0
1 41 ARG QB 57 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 41 ARG QD 56 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 41 ARG QG 38 no 65.0 7.7 1.830 23.673 21.844 3 1 yes 5.908 20 20
1 43 PHE QB 5 no 85.0 25.3 0.001 0.005 0.004 11 2 no 0.260 0 0
1 44 ILE QG 55 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 46 ASN QB 12 no 50.0 100.0 0.173 0.173 0.000 7 3 no 0.000 0 0
1 47 PHE QB 34 no 65.0 100.0 0.057 0.057 0.000 3 0 no 0.000 0 0
1 48 ARG QB 54 no 5.0 99.5 0.011 0.011 0.000 2 0 no 0.035 0 0
1 48 ARG QD 73 no 35.0 99.9 0.106 0.106 0.000 1 0 no 0.030 0 0
1 48 ARG QG 72 no 100.0 100.0 0.001 0.001 0.000 1 0 no 0.123 0 0
1 49 GLU QB 31 no 85.0 98.9 0.654 0.661 0.008 4 2 no 0.114 0 0
1 49 GLU QG 37 no 100.0 0.0 0.000 0.000 0.000 3 1 no 0.000 0 0
1 50 VAL QG 7 no 85.0 100.0 0.429 0.429 0.000 10 2 no 0.049 0 0
1 52 ASP QB 29 no 10.0 96.0 0.003 0.003 0.000 4 0 no 0.043 0 0
1 54 LEU QB 39 no 95.0 100.0 0.245 0.245 0.000 3 2 no 0.000 0 0
1 54 LEU QD 9 no 100.0 98.8 3.165 3.205 0.039 8 1 no 0.214 0 0
1 55 ASN QB 11 no 100.0 0.0 0.000 0.002 0.002 7 1 no 0.127 0 0
1 58 PRO QB 71 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 59 GLN QB 53 no 85.0 99.3 0.102 0.102 0.001 2 0 no 0.071 0 0
1 59 GLN QG 52 no 15.0 82.0 0.001 0.002 0.000 2 0 no 0.079 0 0
1 60 HIS QB 28 no 100.0 100.0 0.001 0.001 0.000 4 0 no 0.100 0 0
1 61 LEU QB 30 no 100.0 0.0 0.000 0.000 0.000 4 1 no 0.000 0 0
1 61 LEU QD 2 no 100.0 99.4 3.447 3.467 0.020 18 3 no 0.237 0 0
1 64 PHE QB 51 no 100.0 100.0 0.000 0.000 0.000 2 0 no 0.045 0 0
1 67 ARG QB 70 yes 100.0 100.0 0.268 0.268 0.000 1 0 no 0.000 0 0
1 69 LEU QB 75 no 100.0 26.8 8.657 32.330 23.673 1 1 yes 4.405 20 20
1 69 LEU QD 3 no 90.0 49.9 18.777 37.640 18.864 13 0 yes 4.237 56 61
1 70 GLY QA 69 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 73 GLY QA 8 no 70.0 94.3 0.173 0.184 0.010 8 1 no 0.153 0 0
1 74 ASN QB 27 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 75 LEU QB 68 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 75 LEU QD 26 no 70.0 100.0 0.668 0.668 0.000 4 0 no 0.010 0 0
1 76 GLU QB 50 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 77 GLY QA 49 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 78 GLY QA 25 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 79 ARG QB 15 yes 85.0 71.4 0.109 0.153 0.044 6 0 no 0.554 0 3
1 79 ARG QD 24 no 25.0 17.5 0.015 0.087 0.071 4 0 no 0.786 0 2
1 79 ARG QG 48 no 10.0 100.0 0.001 0.001 0.000 2 0 no 0.000 0 0
1 81 ILE QG 33 no 20.0 99.7 0.001 0.001 0.000 3 0 no 0.006 0 0
1 82 LEU QB 6 no 50.0 0.1 0.007 6.145 6.138 10 2 yes 1.977 40 40
1 82 LEU QD 1 no 100.0 50.4 5.570 11.043 5.472 18 3 yes 2.356 30 39
1 83 GLN QB 14 no 10.0 26.7 0.008 0.029 0.021 6 0 no 0.419 0 0
1 84 GLY QA 23 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 86 PHE QB 36 no 100.0 0.0 0.000 0.000 0.000 3 1 no 0.000 0 0
1 89 PHE QB 19 no 100.0 0.0 0.000 0.000 0.000 5 1 no 0.000 0 0
1 92 ASN QB 47 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 101 LYS QB 67 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 106 HIS QB 66 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 107 GLU QB 35 no 60.0 28.9 0.094 0.325 0.231 3 1 no 0.742 0 8
1 107 GLU QG 46 no 50.0 5.6 0.049 0.865 0.816 2 0 yes 1.275 8 18
1 108 CYS QB 18 yes 100.0 79.0 1.058 1.338 0.281 5 1 no 0.742 0 8
1 109 ASN QB 65 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 112 ASP QB 22 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 115 ILE QG 45 no 20.0 100.0 0.167 0.167 0.000 2 0 no 0.011 0 0
1 117 ARG QB 44 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 117 ARG QG 64 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 118 GLU QB 43 no 95.0 79.5 0.000 0.000 0.000 2 0 no 0.073 0 0
1 121 ILE QG 63 no 25.0 40.8 0.207 0.507 0.300 1 0 yes 1.527 2 6
1 122 SER QB 21 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 126 CYS QB 13 yes 100.0 99.5 0.755 0.759 0.004 6 0 no 0.209 0 0
1 127 GLU QB 62 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 127 GLU QG 42 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.144 0 0
1 130 GLY QA 41 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 132 LYS QB 61 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 135 LEU QB 60 no 25.0 100.0 0.001 0.001 0.000 1 0 no 0.000 0 0
1 136 LYS QB 40 yes 95.0 72.9 0.143 0.196 0.053 2 0 no 0.894 0 1
1 136 LYS QG 59 no 70.0 53.3 0.340 0.639 0.299 1 0 yes 1.228 2 7
1 137 ASN QB 20 no 10.0 100.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 138 VAL QG 32 no 60.0 5.6 6.294 111.811 105.517 3 0 yes 13.463 21 25
stop_
save_
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