NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
432255 |
2jrz   |
15348 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2jrz
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 44
_Stereo_assign_list.Swap_count 10
_Stereo_assign_list.Swap_percentage 22.7
_Stereo_assign_list.Deassign_count 6
_Stereo_assign_list.Deassign_percentage 13.6
_Stereo_assign_list.Model_count 20
_Stereo_assign_list.Total_e_low_states 160.001
_Stereo_assign_list.Total_e_high_states 423.117
_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 LEU QD 2 no 75.0 97.3 0.429 0.441 0.012 13 0 no 0.174 0 0
1 11 VAL QG 9 no 50.0 99.2 0.049 0.050 0.000 5 0 no 0.073 0 0
1 12 LYS QB 44 no 90.0 100.0 1.353 1.353 0.000 1 0 no 0.026 0 0
1 13 LEU QB 23 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.035 0 0
1 15 TYR QD 37 no 100.0 100.0 5.488 5.489 0.001 2 2 no 0.070 0 0
1 15 TYR QE 36 no 100.0 99.9 3.679 3.681 0.002 2 2 no 0.108 0 0
1 22 PHE QD 35 no 95.0 93.3 17.957 19.255 1.298 2 2 yes 1.767 2 2
1 22 PHE QE 34 no 95.0 93.2 21.529 23.112 1.583 2 2 yes 2.335 2 2
1 30 LEU QD 3 no 100.0 99.9 3.998 4.002 0.004 8 0 no 0.110 0 0
1 33 PRO QB 43 no 100.0 99.7 0.962 0.964 0.002 1 0 no 0.108 0 0
1 34 ASN QB 22 no 100.0 0.0 0.000 0.006 0.006 2 0 no 0.143 0 0
1 35 VAL QG 13 no 100.0 100.0 0.205 0.205 0.000 4 0 no 0.001 0 0
1 36 GLU QB 21 no 0.0 0.0 0.000 0.015 0.015 2 0 no 0.177 0 0
1 42 LEU QB 20 no 0.0 0.0 0.000 0.003 0.003 2 0 no 0.178 0 0
1 43 TYR QD 33 yes 100.0 99.9 3.679 3.681 0.002 2 2 no 0.108 0 0
1 43 TYR QE 32 yes 100.0 100.0 5.488 5.489 0.001 2 2 no 0.070 0 0
1 45 LEU QB 19 no 100.0 100.0 0.018 0.018 0.000 2 0 no 0.000 0 0
1 49 VAL QG 1 no 100.0 100.0 3.194 3.195 0.000 16 0 no 0.055 0 0
1 52 GLU QB 12 no 90.0 96.9 0.316 0.326 0.010 4 0 no 0.171 0 0
1 52 GLU QG 42 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 55 TYR QD 31 yes 100.0 100.0 9.445 9.445 0.000 2 2 no 0.000 0 0
1 55 TYR QE 30 yes 100.0 100.0 14.779 14.780 0.001 2 2 no 0.000 0 0
1 67 VAL QG 11 no 55.0 99.2 0.026 0.026 0.000 4 0 no 0.056 0 0
1 71 LEU QD 41 no 90.0 100.0 0.117 0.117 0.000 1 0 no 0.000 0 0
1 73 TYR QB 40 no 100.0 100.0 0.000 0.000 0.000 1 0 no 0.036 0 0
1 80 GLY QA 14 no 100.0 100.0 0.167 0.167 0.000 3 0 no 0.000 0 0
1 82 LEU QB 8 no 100.0 100.0 0.001 0.001 0.000 5 0 no 0.065 0 0
1 82 LEU QD 39 no 65.0 99.8 1.686 1.689 0.003 1 0 no 0.216 0 0
1 83 LEU QD 18 no 35.0 100.0 0.065 0.065 0.000 2 0 no 0.000 0 0
1 86 HIS QB 17 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.065 0 0
1 87 TYR QB 16 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.031 0 0
1 87 TYR QD 29 yes 100.0 100.0 31.085 31.087 0.001 2 2 no 0.000 0 0
1 87 TYR QE 28 yes 100.0 100.0 19.105 19.105 0.000 2 2 no 0.000 0 0
1 92 TYR QD 7 yes 100.0 37.0 20.760 56.130 35.370 6 6 yes 2.969 2 2
1 92 TYR QE 6 yes 100.0 37.5 24.125 64.410 40.284 6 6 yes 2.093 2 2
1 94 TYR QD 5 no 60.0 25.9 11.982 46.271 34.289 7 4 yes 4.130 43 46
1 94 TYR QE 4 no 60.0 23.6 10.837 45.920 35.083 7 4 yes 3.857 34 35
1 95 GLU QB 15 no 95.0 99.3 0.281 0.283 0.002 2 0 no 0.103 0 0
1 95 GLU QG 38 no 45.0 99.6 0.324 0.325 0.001 1 0 no 0.108 0 0
1 97 TYR QD 27 yes 100.0 88.0 19.445 22.090 2.645 2 2 no 0.000 0 0
1 97 TYR QE 26 yes 100.0 74.9 24.245 32.386 8.141 2 2 no 0.065 0 0
1 106 ASN QD 10 no 40.0 99.2 0.174 0.175 0.001 4 0 no 0.092 0 0
1 110 PHE QD 25 no 90.0 88.8 3.193 3.597 0.404 2 2 no 0.000 0 0
1 110 PHE QE 24 no 90.0 77.8 2.929 3.763 0.834 2 2 no 0.000 0 0
stop_
save_
Contact the webmaster for help, if required. Monday, April 29, 2024 11:23:25 PM GMT (wattos1)