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 |
|
|
652441 |
6sve   |
34433 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_6sve
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 54
_Stereo_assign_list.Swap_count 2
_Stereo_assign_list.Swap_percentage 3.7
_Stereo_assign_list.Deassign_count 52
_Stereo_assign_list.Deassign_percentage 96.3
_Stereo_assign_list.Model_count 20
_Stereo_assign_list.Total_e_low_states 2390.472
_Stereo_assign_list.Total_e_high_states 2942.610
_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 49 no 0.0 0.0 0.000 2.173 2.173 4 0 yes 1.436 20 32
1 2 LYS QD 48 yes 100.0 99.0 1.093 1.104 0.011 4 0 no 0.236 0 0
1 3 LEU QB 14 no 100.0 36.8 31.031 84.423 53.392 30 20 yes 2.792 191 226
1 3 LEU QD 1 no 100.0 31.8 40.951 128.793 87.841 56 30 yes 4.006 324 466
1 4 PRO QB 41 no 100.0 46.3 12.899 27.862 14.963 9 3 yes 4.218 20 78
1 4 PRO QD 17 no 100.0 23.8 12.477 52.464 39.987 28 20 yes 3.364 130 171
1 4 PRO QG 32 no 90.0 7.8 3.454 44.204 40.750 15 6 yes 5.300 119 188
1 5 PRO QB 44 no 80.0 0.0 0.000 9.573 9.573 6 0 yes 2.753 56 80
1 5 PRO QD 51 no 100.0 82.2 3.827 4.657 0.830 4 3 no 0.525 0 3
1 5 PRO QG 54 no 0.0 0.0 0.000 18.518 18.518 2 0 yes 3.544 40 40
1 6 GLY QA 6 no 100.0 39.3 14.287 36.338 22.050 39 12 yes 2.657 180 211
1 7 TRP QB 7 no 100.0 5.7 5.565 97.176 91.612 38 24 yes 3.982 286 347
1 8 GLU QB 43 no 85.0 0.0 0.000 61.557 61.557 8 2 yes 7.959 73 92
1 8 GLU QG 31 no 65.0 3.0 0.948 31.598 30.650 16 8 yes 2.882 114 168
1 9 LYS QB 20 no 100.0 25.9 18.112 69.866 51.754 26 4 yes 4.330 168 217
1 9 LYS QD 39 no 40.0 0.0 0.000 38.855 38.855 12 6 yes 5.565 66 95
1 9 LYS QG 46 no 95.0 0.0 0.000 60.482 60.482 6 2 yes 5.725 118 120
1 10 ARG QB 19 no 100.0 62.2 16.294 26.202 9.908 26 1 yes 2.570 55 117
1 10 ARG QG 15 no 100.0 16.2 9.718 59.893 50.176 29 15 yes 4.054 195 305
1 10 ARG QH2 53 no 100.0 0.0 0.000 0.434 0.434 2 0 yes 0.668 0 20
1 11 MET QG 26 no 75.0 0.0 0.000 69.208 69.208 18 10 yes 4.925 174 197
1 12 SER QB 22 no 75.0 7.1 3.954 56.006 52.052 23 6 yes 4.244 194 242
1 13 ARG QB 40 no 85.0 0.0 0.000 19.855 19.855 12 8 yes 2.967 90 98
1 13 ARG QD 36 no 90.0 0.0 0.000 38.378 38.378 14 8 yes 4.436 157 174
1 14 ASN QD 52 no 100.0 0.0 0.000 19.790 19.790 2 0 yes 4.626 39 40
1 15 SER QB 29 no 95.0 15.4 3.999 25.903 21.905 16 4 yes 3.911 84 130
1 16 GLY QA 28 no 15.0 0.0 0.000 55.987 55.987 16 4 yes 4.126 133 179
1 17 ARG QB 18 no 100.0 50.5 38.099 75.498 37.399 27 17 yes 3.702 201 285
1 17 ARG QD 37 no 90.0 12.7 1.200 9.467 8.267 13 9 yes 2.786 14 62
1 17 ARG QG 45 no 85.0 0.0 0.000 13.327 13.327 6 2 yes 3.129 60 69
1 17 ARG QH2 50 no 60.0 7.6 5.487 71.983 66.496 4 2 yes 7.897 65 65
1 18 VAL QG 2 no 95.0 59.3 69.780 117.706 47.926 51 18 yes 4.045 280 384
1 19 TYR QB 33 no 100.0 63.3 6.561 10.364 3.803 14 0 yes 1.833 24 47
1 20 TYR QB 11 no 100.0 52.5 26.038 49.586 23.548 32 8 yes 3.269 126 267
1 21 PHE QB 8 no 100.0 36.1 55.689 154.068 98.379 35 10 yes 4.469 253 321
1 22 ASN QB 5 no 100.0 70.2 29.277 41.731 12.454 40 3 yes 2.293 55 231
1 22 ASN QD 4 no 100.0 56.9 34.711 60.968 26.257 41 7 yes 3.249 139 248
1 23 HIS QB 23 no 100.0 0.0 0.000 27.650 27.650 22 0 yes 4.079 78 127
1 24 ILE QG 13 no 100.0 53.4 14.722 27.575 12.853 30 8 yes 2.414 63 147
1 26 ASN QB 34 no 100.0 13.1 1.474 11.213 9.738 14 4 yes 2.505 121 151
1 26 ASN QD 47 yes 100.0 49.1 6.663 13.574 6.911 6 4 yes 2.193 40 40
1 28 SER QB 10 no 25.0 0.0 0.000 99.611 99.611 32 4 yes 5.331 217 294
1 29 GLN QB 21 no 65.0 15.7 14.090 89.643 75.553 23 4 yes 3.992 175 293
1 29 GLN QE 16 no 45.0 0.0 0.000 273.902 273.902 28 20 yes 7.810 393 470
1 29 GLN QG 27 no 65.0 0.0 0.000 66.540 66.540 16 0 yes 5.774 191 227
1 30 PHE QB 38 no 20.0 0.0 0.000 54.191 54.191 12 2 yes 9.502 80 137
1 31 GLU QB 25 no 70.0 3.5 2.342 67.019 64.677 19 6 yes 5.410 112 186
1 31 GLU QG 30 no 30.0 0.0 0.000 121.307 121.307 16 6 yes 6.354 138 163
1 32 ARG QB 35 no 75.0 0.0 0.000 31.166 31.166 14 6 yes 3.155 131 161
1 32 ARG QG 24 no 65.0 0.0 0.000 27.960 27.960 20 6 yes 4.385 61 130
1 33 PRO QB 12 no 100.0 23.9 24.282 101.408 77.126 32 12 yes 3.906 335 403
1 33 PRO QD 3 no 100.0 6.5 6.238 95.353 89.115 48 24 yes 5.124 298 473
1 33 PRO QG 9 no 100.0 44.2 36.872 83.493 46.621 33 22 yes 2.525 210 317
1 34 SER QB 42 no 10.0 0.0 0.000 5.005 5.005 8 0 yes 1.510 49 64
stop_
save_
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