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 |
|
|
644876 |
6v5d   |
30693 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_6v5d
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 39
_Stereo_assign_list.Swap_count 0
_Stereo_assign_list.Swap_percentage 0.0
_Stereo_assign_list.Deassign_count 31
_Stereo_assign_list.Deassign_percentage 79.5
_Stereo_assign_list.Model_count 176
_Stereo_assign_list.Total_e_low_states 57.779
_Stereo_assign_list.Total_e_high_states 253.131
_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 1 MET QB 21 no 72.7 12.6 0.084 0.668 0.584 20 17 yes 1.436 7 77
1 2 GLN QE 32 no 97.7 17.4 0.051 0.292 0.241 5 3 yes 2.816 16 33
1 4 PHE QB 20 no 100.0 80.1 2.892 3.611 0.719 20 0 yes 2.414 34 93
1 5 VAL QG 2 no 97.7 89.7 52.250 58.272 6.022 68 30 yes 4.047 283 685
1 17 VAL QG 1 no 98.3 90.2 57.943 64.249 6.307 96 36 yes 3.866 262 586
1 18 GLU QB 27 no 94.9 72.3 0.278 0.385 0.107 14 0 no 0.941 0 26
1 19 PRO QB 22 no 91.5 28.0 0.322 1.148 0.827 19 1 yes 2.920 41 89
1 20 SER QB 30 no 62.5 9.0 0.006 0.072 0.065 9 0 yes 1.019 1 6
1 21 ASP QB 8 no 91.5 38.7 2.487 6.418 3.931 36 22 yes 5.102 131 319
1 25 ASN QD 38 no 98.9 74.6 0.239 0.321 0.081 2 0 no 0.509 0 1
1 26 VAL QG 4 no 98.3 94.5 39.368 41.657 2.289 57 9 yes 4.273 87 195
1 27 LYS QB 11 no 98.9 93.0 1.643 1.766 0.123 31 4 yes 1.654 7 9
1 29 LYS QB 12 no 98.3 94.8 0.695 0.733 0.038 31 16 no 0.577 0 4
1 31 GLN QB 24 no 97.2 81.9 0.534 0.652 0.118 17 0 yes 1.261 4 22
1 31 GLN QE 35 no 94.9 83.7 0.045 0.054 0.009 3 0 yes 1.151 2 6
1 33 LYS QB 26 no 75.0 9.9 0.146 1.475 1.329 15 1 yes 2.327 73 189
1 38 PRO QB 23 no 100.0 94.6 0.579 0.612 0.033 18 3 no 0.387 0 0
1 40 GLN QB 15 no 59.7 19.9 1.239 6.233 4.993 27 0 yes 8.165 137 273
1 40 GLN QE 37 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 41 GLN QE 29 no 100.0 86.7 0.235 0.272 0.036 10 0 yes 1.245 1 3
1 43 LEU QB 16 no 93.8 63.3 0.881 1.391 0.510 27 4 yes 2.159 20 136
1 45 PHE QB 13 no 100.0 76.3 5.320 6.972 1.652 29 1 yes 2.058 48 260
1 49 GLN QE 36 no 100.0 0.0 0.000 0.000 0.000 3 3 no 0.000 0 0
1 50 LEU QB 6 no 100.0 87.4 1.298 1.484 0.186 39 4 yes 1.639 10 27
1 51 GLU QB 28 no 86.4 8.5 0.274 3.206 2.932 14 1 yes 3.485 129 212
1 52 ASP QB 19 no 97.2 44.4 3.134 7.061 3.926 26 15 yes 3.089 201 344
1 54 ARG QB 17 no 99.4 69.7 1.407 2.020 0.613 27 10 yes 1.021 2 160
1 56 LEU QB 9 no 98.9 37.8 2.241 5.926 3.685 35 1 yes 4.920 89 142
1 58 ASP QB 14 no 87.5 42.0 0.627 1.495 0.868 28 8 yes 2.098 46 125
1 59 TYR QB 5 no 100.0 85.3 0.299 0.351 0.052 39 0 yes 1.052 1 6
1 60 ASN QD 34 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 62 GLN QB 33 no 93.2 86.7 0.348 0.402 0.053 4 1 yes 1.049 1 16
1 62 GLN QE 39 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 63 LYS QB 25 no 71.6 23.3 0.152 0.653 0.500 17 3 yes 3.155 34 60
1 64 GLU QB 31 no 96.6 91.2 1.486 1.630 0.144 9 2 yes 1.819 4 16
1 65 SER QB 10 no 97.2 59.5 1.723 2.894 1.171 33 0 yes 2.231 65 178
1 68 HIS QB 18 no 97.7 41.8 0.780 1.866 1.086 26 3 yes 2.622 30 133
1 69 LEU QB 7 no 95.5 59.0 3.159 5.352 2.193 37 5 yes 2.942 94 234
1 70 VAL QG 3 no 93.8 51.9 11.184 21.540 10.356 58 4 yes 4.522 523 950
stop_
save_
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