NMR Restraints Grid
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NMR Restraints Grid |
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Result table
| image | mrblock_id | pdb_id | cing | stage | program | type | subtype | subsubtype |
|
|
379441 |
1hz3   |
cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_1hz3
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 36
_Stereo_assign_list.Swap_count 7
_Stereo_assign_list.Swap_percentage 19.4
_Stereo_assign_list.Deassign_count 19
_Stereo_assign_list.Deassign_percentage 52.8
_Stereo_assign_list.Model_count 15
_Stereo_assign_list.Total_e_low_states 174.530
_Stereo_assign_list.Total_e_high_states 258.105
_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 TYR QB 17 no 66.7 33.6 0.248 0.737 0.489 10 8 no 0.654 0 6
1 1 TYR QD 4 no 60.0 23.6 2.428 10.279 7.851 40 24 yes 2.676 41 77
1 1 TYR QE 6 no 66.7 17.6 0.718 4.069 3.351 32 16 yes 2.404 17 30
1 2 GLU QB 22 no 66.7 14.4 0.182 1.257 1.076 8 4 no 0.613 0 2
1 2 GLU QG 21 no 80.0 1.2 0.045 3.776 3.731 8 4 yes 1.237 3 10
1 3 VAL QG 2 yes 86.7 58.8 0.881 1.498 0.617 54 24 yes 1.181 3 9
1 4 HIS QB 20 no 100.0 0.0 0.000 0.038 0.038 8 0 no 0.311 0 0
1 5 HIS QB 23 no 0.0 0.0 0.000 0.015 0.015 6 0 no 0.237 0 0
1 6 GLN QB 11 no 60.0 29.9 0.017 0.056 0.039 14 8 no 0.255 0 0
1 6 GLN QE 16 no 100.0 95.8 3.307 3.450 0.143 10 4 no 0.665 0 1
1 6 GLN QG 14 no 53.3 4.9 0.054 1.098 1.044 12 4 yes 1.156 3 20
1 7 LYS QB 36 no 13.3 100.0 0.003 0.003 0.000 2 0 no 0.000 0 0
1 7 LYS QD 35 no 0.0 0.0 0.000 0.235 0.235 2 0 yes 1.146 1 5
1 7 LYS QE 34 no 73.3 23.7 0.126 0.531 0.405 2 0 yes 1.313 4 8
1 7 LYS QG 33 no 0.0 0.0 0.000 0.033 0.033 2 0 no 0.582 0 1
1 8 LEU QB 24 no 100.0 0.0 0.000 9.778 9.778 4 2 no 0.000 0 0
1 8 LEU QD 9 yes 100.0 89.4 7.235 8.097 0.862 27 12 no 0.000 0 0
1 9 VAL QG 1 yes 100.0 79.4 43.274 54.478 11.204 90 42 yes 1.611 60 165
1 10 PHE QB 32 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.053 0 0
1 10 PHE QD 7 no 53.3 7.1 1.995 28.205 26.210 30 13 yes 4.699 60 142
1 10 PHE QE 3 no 53.3 9.1 3.181 34.999 31.818 41 24 yes 3.800 55 103
1 11 PHE QB 31 yes 100.0 7.6 0.202 2.671 2.469 2 0 yes 1.512 18 28
1 11 PHE QD 8 no 60.0 38.0 4.144 10.890 6.747 28 13 yes 2.403 34 58
1 11 PHE QE 5 no 40.0 23.4 3.501 14.989 11.488 37 22 yes 2.539 40 92
1 13 GLU QB 19 no 100.0 96.8 0.169 0.175 0.006 8 0 no 0.165 0 0
1 13 GLU QG 18 yes 100.0 60.2 3.991 6.632 2.642 8 0 yes 2.252 15 22
1 14 ASP QB 30 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 15 VAL QG 13 yes 100.0 100.0 5.955 5.955 0.000 12 0 no 0.000 0 0
1 17 SER QB 29 no 0.0 0.0 0.000 0.078 0.078 2 0 no 0.487 0 0
1 18 ASN QB 28 no 80.0 19.1 0.550 2.888 2.338 2 0 yes 1.887 16 22
1 18 ASN QD 15 no 53.3 6.6 0.240 3.662 3.422 10 4 yes 2.330 14 36
1 19 LYS QB 10 no 73.3 0.0 0.000 18.651 18.651 20 16 yes 3.389 51 57
1 19 LYS QE 27 yes 86.7 60.2 0.864 1.435 0.571 2 0 yes 1.148 1 11
1 20 GLY QA 25 no 46.7 5.1 0.178 3.505 3.327 4 4 no 0.577 0 2
1 23 ILE QG 26 no 100.0 0.0 0.000 23.824 23.824 2 0 yes 9.277 16 16
1 25 LEU QD 12 no 93.3 75.8 0.090 0.119 0.029 12 0 no 0.633 0 3
stop_
save_
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