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 |
|
|
433101 |
2jtz   |
15427 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2jtz
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 90
_Stereo_assign_list.Swap_count 4
_Stereo_assign_list.Swap_percentage 4.4
_Stereo_assign_list.Deassign_count 13
_Stereo_assign_list.Deassign_percentage 14.4
_Stereo_assign_list.Model_count 10
_Stereo_assign_list.Total_e_low_states 30.042
_Stereo_assign_list.Total_e_high_states 287.726
_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 TYR QB 31 no 100.0 0.0 0.000 0.074 0.074 6 2 no 0.275 0 0
1 5 TYR QD 36 no 50.0 21.3 0.366 1.720 1.355 5 2 yes 2.245 5 10
1 5 TYR QE 90 no 90.0 0.6 0.006 1.058 1.052 1 0 yes 1.031 10 10
1 9 VAL QG 51 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 11 GLN QB 86 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.041 0 0
1 12 LEU QD 56 no 90.0 100.0 1.019 1.019 0.000 3 0 no 0.000 0 0
1 16 GLN QB 85 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 17 LYS QG 50 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.015 0 0
1 18 ASN QB 26 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.004 0 0
1 19 GLU QG 49 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 21 LYS QB 84 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 21 LYS QG 83 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 24 PHE QD 29 no 70.0 46.1 2.699 5.852 3.153 6 1 yes 2.373 13 18
1 24 PHE QE 53 no 70.0 90.9 8.589 9.445 0.856 4 1 yes 3.063 16 20
1 25 ASP QB 25 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 26 ILE QG 48 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 27 PHE QD 35 no 80.0 80.2 6.305 7.863 1.557 5 0 yes 2.187 4 6
1 28 VAL QG 5 no 100.0 99.4 0.847 0.852 0.005 10 0 no 0.161 0 0
1 29 LEU QB 82 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 29 LEU QD 34 no 70.0 100.0 0.035 0.035 0.000 5 0 no 0.000 0 0
1 36 ILE QG 81 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 41 LEU QD 9 no 100.0 97.7 5.441 5.572 0.131 9 2 no 0.763 0 2
1 42 GLY QA 89 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 44 VAL QG 13 no 100.0 100.0 2.246 2.246 0.000 8 0 no 0.000 0 0
1 46 ARG QD 80 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 47 MET QG 47 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.019 0 0
1 48 LEU QD 79 no 80.0 100.0 0.069 0.069 0.000 2 0 no 0.000 0 0
1 52 PRO QD 24 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 57 LEU QD 23 no 90.0 100.0 0.434 0.434 0.000 6 0 no 0.000 0 0
1 60 MET QG 78 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 62 ASP QB 77 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 64 VAL QG 2 no 100.0 97.2 13.459 13.840 0.381 13 4 yes 1.474 1 4
1 65 ASP QB 55 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
1 72 VAL QG 3 no 100.0 100.0 5.705 5.705 0.000 12 0 no 0.000 0 0
1 73 ASP QB 76 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 76 GLU QG 75 no 100.0 0.0 0.000 0.008 0.008 2 0 no 0.233 0 0
1 78 LEU QB 54 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
1 78 LEU QD 4 no 90.0 64.1 7.013 10.938 3.925 11 4 yes 2.740 8 9
1 79 VAL QG 8 no 100.0 100.0 0.391 0.391 0.000 9 0 no 0.000 0 0
1 80 MET QG 88 no 100.0 0.0 0.000 0.014 0.014 2 2 no 0.235 0 0
1 81 MET QG 74 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 82 VAL QG 19 no 100.0 100.0 0.210 0.210 0.000 7 0 no 0.000 0 0
1 83 ARG QB 73 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 97 LEU QB 16 no 0.0 0.0 0.000 0.006 0.006 8 4 no 0.186 0 0
1 97 LEU QD 7 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.000 0 0
1 99 ASP QB 72 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 100 LEU QB 87 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 100 LEU QD 6 no 10.0 100.0 0.001 0.001 0.000 10 2 no 0.000 0 0
1 101 PHE QB 71 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.039 0 0
1 101 PHE QD 18 no 40.0 36.2 1.380 3.815 2.435 7 0 yes 2.593 11 12
1 101 PHE QE 22 no 40.0 28.7 2.656 9.258 6.602 6 0 yes 3.970 12 22
1 105 ASP QB 70 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 107 ASN QB 46 no 100.0 0.0 0.000 0.002 0.002 4 0 no 0.104 0 0
1 109 ASP QB 69 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 111 TYR QD 12 no 100.0 98.2 23.944 24.386 0.442 8 0 yes 0.770 0 10
1 111 TYR QE 33 no 100.0 99.7 28.591 28.666 0.076 5 0 no 0.415 0 0
1 112 ILE QG 68 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 113 ASP QB 67 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 114 LEU QD 17 no 100.0 100.0 1.547 1.547 0.000 7 0 no 0.000 0 0
1 115 ASP QB 45 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 116 GLU QB 11 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 117 LEU QD 14 no 100.0 75.6 11.478 15.181 3.703 8 1 no 0.000 0 0
1 118 LYS QG 44 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.098 0 0
1 119 ILE QG 21 yes 100.0 49.2 2.341 4.756 2.415 6 0 yes 2.660 5 8
1 121 LEU QD 43 no 100.0 80.8 0.106 0.131 0.025 4 0 no 0.500 0 1
1 122 GLN QG 66 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 126 GLU QB 65 no 100.0 0.0 0.000 0.033 0.033 2 0 no 0.287 0 0
1 128 ILE QG 64 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 134 GLU QG 63 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 136 LEU QB 62 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 136 LEU QD 42 no 100.0 100.0 0.221 0.221 0.000 4 0 no 0.000 0 0
1 140 GLY QA 61 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 141 ASP QB 41 no 100.0 0.0 0.000 0.023 0.023 4 0 no 0.249 0 0
1 142 LYS QG 40 no 100.0 0.0 0.000 0.010 0.010 4 0 no 0.234 0 0
1 143 ASN QB 60 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 144 ASN QB 59 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 148 ILE QG 39 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 149 ASP QB 58 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 150 TYR QB 15 yes 100.0 90.9 0.478 0.526 0.048 8 3 no 0.247 0 0
1 150 TYR QD 37 no 100.0 99.4 7.418 7.466 0.048 5 3 no 0.247 0 0
1 150 TYR QE 10 no 100.0 98.7 21.230 21.515 0.286 9 3 yes 1.075 1 2
1 153 PHE QD 52 no 100.0 100.0 8.908 8.909 0.001 4 1 no 0.041 0 0
1 153 PHE QE 38 no 100.0 100.0 46.403 46.409 0.006 5 4 no 0.186 0 0
1 154 LEU QB 32 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 154 LEU QD 1 no 100.0 99.9 5.327 5.331 0.004 16 8 no 0.188 0 0
1 156 PHE QB 30 no 90.0 0.0 0.000 0.316 0.316 6 2 no 0.760 0 5
1 156 PHE QD 28 yes 100.0 97.7 16.146 16.529 0.383 6 1 yes 0.676 0 5
1 156 PHE QE 20 yes 100.0 96.9 20.362 21.024 0.662 7 3 no 0.760 0 10
1 160 VAL QG 27 no 100.0 100.0 4.314 4.314 0.000 6 1 no 0.000 0 0
1 161 GLU QB 57 no 100.0 0.0 0.000 0.004 0.004 2 0 no 0.150 0 0
stop_
save_
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