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 |
|
|
652189 |
6svh   |
34434 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_6svh
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 50
_Stereo_assign_list.Swap_count 3
_Stereo_assign_list.Swap_percentage 6.0
_Stereo_assign_list.Deassign_count 50
_Stereo_assign_list.Deassign_percentage 100.0
_Stereo_assign_list.Model_count 20
_Stereo_assign_list.Total_e_low_states 3443.076
_Stereo_assign_list.Total_e_high_states 4252.652
_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 2 LYS QB 46 no 95.0 0.0 0.000 8.244 8.244 4 0 yes 2.353 45 61
1 2 LYS QD 50 no 100.0 0.0 0.000 11.666 11.666 2 0 yes 2.894 38 40
1 3 LEU QB 16 no 100.0 34.2 15.703 45.916 30.213 31 21 yes 3.711 143 300
1 3 LEU QD 1 yes 95.0 38.6 74.555 193.368 118.813 64 35 yes 3.864 600 907
1 4 PRO QB 24 no 100.0 5.0 4.013 80.428 76.414 21 9 yes 4.675 257 284
1 4 PRO QD 11 no 100.0 44.4 44.635 100.570 55.935 39 30 yes 3.681 251 485
1 4 PRO QG 19 no 100.0 18.6 14.022 75.562 61.540 30 16 yes 5.054 251 434
1 5 PRO QB 41 no 75.0 0.0 0.000 98.370 98.370 8 2 yes 6.178 155 159
1 5 PRO QD 43 no 100.0 57.4 15.601 27.202 11.601 7 3 yes 3.207 38 72
1 5 PRO QG 49 no 0.0 0.0 0.000 14.878 14.878 2 0 yes 3.120 40 40
1 6 GLY QA 8 no 100.0 5.1 7.303 142.281 134.978 39 14 yes 4.789 507 717
1 7 TRP QB 9 no 100.0 29.5 28.933 98.231 69.298 39 24 yes 3.493 356 654
1 8 GLU QG 23 no 85.0 0.0 0.000 45.238 45.238 22 10 yes 3.265 203 300
1 9 LYS QB 26 no 100.0 23.0 16.366 71.057 54.691 19 2 yes 5.148 162 318
1 9 LYS QD 47 no 100.0 27.5 6.795 24.750 17.955 4 4 yes 3.122 54 57
1 10 ARG QB 12 no 100.0 31.8 20.893 65.661 44.768 35 10 yes 3.167 279 509
1 10 ARG QD 18 no 75.0 0.0 0.000 113.230 113.230 30 16 yes 4.920 319 375
1 10 ARG QG 14 no 75.0 0.0 0.000 188.447 188.447 34 14 yes 5.112 445 539
1 10 ARG QH2 45 yes 100.0 19.5 1.777 9.105 7.328 5 2 yes 2.462 40 81
1 11 MET QG 34 no 5.0 0.0 0.000 43.862 43.862 14 4 yes 4.215 107 170
1 13 ARG QD 40 no 25.0 0.0 0.000 11.674 11.674 8 0 yes 2.224 93 136
1 14 ASN QD 36 no 35.0 0.0 0.000 112.646 112.646 12 0 yes 6.600 182 231
1 15 SER QB 25 no 65.0 10.9 7.444 68.147 60.702 20 4 yes 4.835 256 356
1 16 GLY QA 48 no 100.0 0.0 0.000 44.180 44.180 2 0 yes 5.126 40 40
1 17 ARG QB 20 no 90.0 28.5 34.602 121.484 86.882 29 7 yes 5.066 347 479
1 17 ARG QD 30 no 75.0 4.7 2.932 62.074 59.142 17 11 yes 5.131 161 215
1 17 ARG QH2 44 no 55.0 6.9 3.041 43.976 40.935 6 4 yes 3.996 95 102
1 18 VAL QG 13 no 20.0 5.7 8.089 141.130 133.041 34 8 yes 5.184 405 515
1 19 TYR QB 27 no 35.0 0.0 0.000 99.722 99.722 18 0 yes 6.718 219 319
1 20 TYR QB 7 no 100.0 30.4 40.739 134.201 93.462 40 16 yes 4.498 399 596
1 21 PHE QB 2 no 100.0 44.9 96.793 215.623 118.829 52 18 yes 4.644 546 883
1 22 ASN QB 4 no 100.0 32.6 55.042 168.960 113.918 46 6 yes 4.650 428 831
1 22 ASN QD 5 no 100.0 33.1 66.101 199.813 133.711 44 10 yes 5.014 543 747
1 23 HIS QB 39 no 25.0 0.0 0.000 16.211 16.211 8 0 yes 1.840 118 141
1 24 ILE QG 17 yes 100.0 29.5 16.566 56.147 39.581 30 8 yes 2.920 208 433
1 26 ASN QB 33 no 70.0 23.5 13.154 55.900 42.746 14 3 yes 5.257 223 272
1 26 ASN QD 42 no 75.0 21.9 2.038 9.303 7.265 7 3 yes 2.913 24 86
1 28 SER QB 22 no 25.0 0.0 0.000 155.149 155.149 24 2 yes 6.974 348 434
1 29 GLN QB 21 no 95.0 22.7 25.964 114.555 88.591 26 7 yes 4.204 345 444
1 29 GLN QE 6 no 100.0 18.8 41.173 219.190 178.017 42 27 yes 6.647 550 693
1 30 PHE QB 31 no 70.0 0.0 0.000 66.574 66.574 16 4 yes 4.814 204 266
1 31 GLU QB 29 no 75.0 0.0 0.000 46.131 46.131 18 8 yes 4.544 181 270
1 31 GLU QG 37 no 25.0 0.0 0.000 36.504 36.504 12 4 yes 2.966 144 174
1 32 ARG QB 32 no 80.0 0.0 0.000 36.883 36.883 14 2 yes 3.030 134 198
1 32 ARG QG 28 no 25.0 0.0 0.000 74.571 74.571 18 8 yes 5.711 150 221
1 33 PRO QB 15 no 100.0 28.5 37.822 132.751 94.930 33 18 yes 5.016 391 498
1 33 PRO QD 3 no 100.0 29.5 43.055 146.141 103.086 50 28 yes 5.820 483 649
1 33 PRO QG 10 no 100.0 38.2 64.422 168.552 104.129 39 28 yes 5.465 390 520
1 34 SER QB 38 no 85.0 0.0 0.000 7.907 7.907 10 0 yes 1.742 44 138
1 35 GLY QA 35 no 35.0 0.0 0.000 28.487 28.487 14 12 yes 4.425 106 151
stop_
save_
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