NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
427075 |
2hiu   |
1344 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2hiu
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 60
_Stereo_assign_list.Swap_count 12
_Stereo_assign_list.Swap_percentage 20.0
_Stereo_assign_list.Deassign_count 8
_Stereo_assign_list.Deassign_percentage 13.3
_Stereo_assign_list.Model_count 10
_Stereo_assign_list.Total_e_low_states 30.739
_Stereo_assign_list.Total_e_high_states 137.299
_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 ILE QG 14 no 90.0 0.0 0.000 1.023 1.023 6 4 no 0.659 0 1
1 4 GLU QB 52 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 4 GLU QG 51 no 100.0 0.0 0.000 0.002 0.002 2 0 no 0.056 0 0
1 5 GLN QB 34 yes 80.0 77.9 0.146 0.188 0.041 3 0 no 0.252 0 0
1 6 CYS QB 26 no 20.0 91.1 0.055 0.060 0.005 4 1 no 0.639 0 1
1 7 CYS QB 33 yes 100.0 95.1 1.812 1.905 0.093 3 0 no 0.331 0 0
1 9 SER QB 50 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 10 ILE QG 13 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 11 CYS QB 12 no 100.0 0.0 0.000 0.080 0.080 6 0 no 0.277 0 0
1 12 SER QB 60 no 100.0 100.0 0.065 0.065 0.000 1 0 no 0.000 0 0
1 13 LEU QB 11 no 100.0 0.0 0.000 0.004 0.004 6 0 no 0.111 0 0
1 14 TYR QB 59 yes 100.0 100.0 0.208 0.208 0.000 1 0 no 0.000 0 0
1 14 TYR QD 28 no 80.0 75.7 18.350 24.233 5.883 4 3 yes 3.820 8 8
1 15 GLN QB 32 no 100.0 66.8 0.007 0.011 0.004 3 0 no 0.089 0 0
1 15 GLN QG 54 no 100.0 0.0 0.000 4.165 4.165 2 2 no 0.026 0 0
1 16 LEU QB 4 no 0.0 0.0 0.000 0.002 0.002 8 0 no 0.090 0 0
1 17 GLU QB 49 no 30.0 77.4 0.019 0.024 0.006 2 0 no 0.466 0 0
1 17 GLU QG 25 yes 100.0 81.9 2.890 3.527 0.637 4 1 yes 1.729 2 3
1 18 ASN QB 24 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 18 ASN QD 48 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 19 TYR QB 23 no 40.0 41.4 0.000 0.001 0.000 4 0 no 0.060 0 0
1 19 TYR QD 6 yes 90.0 67.6 7.414 10.961 3.547 8 2 yes 3.167 7 25
1 19 TYR QE 5 yes 90.0 73.5 15.846 21.560 5.715 8 2 yes 3.981 13 23
1 20 CYS QB 30 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.017 0 0
2 1 PHE QB 47 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.073 0 0
2 1 PHE QD 16 no 90.0 97.6 2.678 2.745 0.067 5 0 no 0.809 0 1
2 1 PHE QE 58 no 90.0 87.7 6.628 7.556 0.928 1 0 yes 3.047 1 1
2 3 ASN QB 7 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.032 0 0
2 4 GLN QB 46 no 100.0 0.0 0.000 0.013 0.013 2 0 no 0.177 0 0
2 5 HIS QB 31 no 90.0 76.4 0.078 0.102 0.024 3 0 no 0.394 0 0
2 6 LEU QB 35 no 50.0 3.7 0.001 0.025 0.024 3 1 no 0.196 0 0
2 7 CYS QB 45 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 8 GLY QA 22 no 10.0 0.0 0.000 0.140 0.140 4 0 no 0.350 0 0
2 9 SER QB 44 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.029 0 0
2 10 HIS QB 21 no 100.0 96.5 0.095 0.099 0.004 4 0 no 0.292 0 0
2 11 LEU QB 43 yes 100.0 77.1 0.229 0.297 0.068 2 0 no 0.308 0 0
2 13 GLU QB 20 no 100.0 0.0 0.000 0.005 0.005 4 0 no 0.123 0 0
2 15 LEU QB 1 no 80.0 0.0 0.000 0.208 0.208 12 0 no 0.363 0 0
2 16 TYR QB 2 no 100.0 0.0 0.000 5.827 5.827 10 2 no 0.129 0 0
2 16 TYR QD 15 no 90.0 57.4 1.386 2.415 1.028 5 0 yes 1.144 5 11
2 16 TYR QE 53 no 100.0 100.0 6.430 6.430 0.000 2 2 no 0.000 0 0
2 17 LEU QB 19 no 100.0 15.8 0.089 0.562 0.473 4 0 yes 0.792 0 10
2 19 CYS QB 42 yes 100.0 96.2 1.094 1.137 0.044 2 0 no 0.415 0 0
2 20 GLY QA 9 no 40.0 77.8 0.081 0.104 0.023 7 2 no 0.543 0 2
2 21 GLU QB 41 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 22 ARG QB 10 no 0.0 0.0 0.000 0.001 0.001 6 0 no 0.053 0 0
2 22 ARG QD 40 no 100.0 0.0 0.000 0.002 0.002 2 0 no 0.133 0 0
2 22 ARG QG 29 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.017 0 0
2 23 GLY QA 27 no 100.0 0.0 0.000 0.064 0.064 4 2 no 0.063 0 0
2 24 PHE QB 57 no 100.0 100.0 0.002 0.002 0.000 1 0 no 0.000 0 0
2 24 PHE QD 36 yes 100.0 100.0 7.817 7.817 0.000 3 2 no 0.025 0 0
2 24 PHE QE 8 yes 100.0 99.3 29.573 29.795 0.223 7 2 no 0.690 0 4
2 25 PHE QB 39 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 26 TYR QB 3 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.043 0 0
2 26 TYR QD 56 yes 90.0 91.2 2.007 2.201 0.194 1 0 yes 1.393 1 1
2 26 TYR QE 55 yes 90.0 95.0 1.562 1.644 0.082 1 0 no 0.887 0 1
2 28 PRO QB 38 no 100.0 0.0 0.000 0.007 0.007 2 0 no 0.130 0 0
2 28 PRO QD 18 no 100.0 0.0 0.000 0.056 0.056 4 0 no 0.450 0 0
2 28 PRO QG 17 no 100.0 0.0 0.000 0.020 0.020 4 0 no 0.183 0 0
2 29 LYS QB 37 no 100.0 0.0 0.000 0.005 0.005 2 0 no 0.147 0 0
stop_
save_
Contact the webmaster for help, if required. Thursday, May 2, 2024 5:26:12 PM GMT (wattos1)